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/5utr-b1789700/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5utr-b1789700/inputs/seq.fa: 1 curr_seq: _AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG 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 146 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: 735 n_atoms_counter: 735 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 138, chain 0 detecting repulsive nucl: 139, chain 0 detecting repulsive nucl: 140, chain 0 detecting repulsive nucl: 141, chain 0 detecting repulsive nucl: 142, chain 0 detecting repulsive nucl: 143, chain 0 detecting repulsive nucl: 144, chain 0 detecting repulsive nucl: 145, chain 0 chain: 1: _xxxx(((((.(((..(...(((((..((.........))..)))))((((....)))).)..)))..))))).(((((((((...((.......))....)))))))))...((.((((((((....)))))))).))xxxxxxxx_ nucl1: 27, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 22, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 21, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 20, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 19, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 11, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 10, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 8, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 7, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 6, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 5, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 4, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 86, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 85, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 81, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 80, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 79, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 78, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 77, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 76, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 75, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 74, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 73, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 122, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 121, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 120, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 119, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 118, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 117, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 116, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 115, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 113, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 112, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 137 setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 138, chain: 0, index: 138 as repulsive dummy assignin repulsive histogram setting nucl: 139, chain: 0, index: 139 as repulsive dummy assignin repulsive histogram setting nucl: 140, chain: 0, index: 140 as repulsive dummy assignin repulsive histogram setting nucl: 141, chain: 0, index: 141 as repulsive dummy assignin repulsive histogram setting nucl: 142, chain: 0, index: 142 as repulsive dummy assignin repulsive histogram setting nucl: 143, chain: 0, index: 143 as repulsive dummy assignin repulsive histogram setting nucl: 144, chain: 0, index: 144 as repulsive dummy assignin repulsive histogram setting nucl: 145, chain: 0, index: 145 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 146.000000 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/5utr-b1789700/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5utr-b1789700/inputs/seq.fa: 1 curr_seq: _AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG 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 146 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: 735 n_atoms_counter: 735 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 138, chain 0 detecting repulsive nucl: 139, chain 0 detecting repulsive nucl: 140, chain 0 detecting repulsive nucl: 141, chain 0 detecting repulsive nucl: 142, chain 0 detecting repulsive nucl: 143, chain 0 detecting repulsive nucl: 144, chain 0 detecting repulsive nucl: 145, chain 0 chain: 1: _xxxx(((((.(((..(...(((((..((.........))..)))))((((....)))).)..)))..))))).(((((((((...((.......))....)))))))))...((.((((((((....)))))))).))xxxxxxxx_ nucl1: 27, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 22, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 21, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 20, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 19, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 11, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 10, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 8, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 7, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 6, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 5, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 4, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 86, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 85, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 81, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 80, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 79, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 78, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 77, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 76, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 75, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 74, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 73, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 122, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 121, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 120, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 119, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 118, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 117, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 116, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 115, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 113, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 112, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 137 setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 138, chain: 0, index: 138 as repulsive dummy assignin repulsive histogram setting nucl: 139, chain: 0, index: 139 as repulsive dummy assignin repulsive histogram setting nucl: 140, chain: 0, index: 140 as repulsive dummy assignin repulsive histogram setting nucl: 141, chain: 0, index: 141 as repulsive dummy assignin repulsive histogram setting nucl: 142, chain: 0, index: 142 as repulsive dummy assignin repulsive histogram setting nucl: 143, chain: 0, index: 143 as repulsive dummy assignin repulsive histogram setting nucl: 144, chain: 0, index: 144 as repulsive dummy assignin repulsive histogram setting nucl: 145, chain: 0, index: 145 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 146.000000 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/5utr-b1789700/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5utr-b1789700/inputs/seq.fa: 1 curr_seq: _AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG 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 146 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: 735 n_atoms_counter: 735 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 138, chain 0 detecting repulsive nucl: 139, chain 0 detecting repulsive nucl: 140, chain 0 detecting repulsive nucl: 141, chain 0 detecting repulsive nucl: 142, chain 0 detecting repulsive nucl: 143, chain 0 detecting repulsive nucl: 144, chain 0 detecting repulsive nucl: 145, chain 0 chain: 1: _xxxx(((((.(((..(...(((((..((.........))..)))))((((....)))).)..)))..))))).(((((((((...((.......))....)))))))))...((.((((((((....)))))))).))xxxxxxxx_ nucl1: 27, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 22, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 21, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 20, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 19, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 11, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 10, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 8, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 7, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 6, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 5, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 4, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 86, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 85, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 81, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 80, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 79, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 78, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 77, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 76, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 75, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 74, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 73, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 122, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 121, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 120, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 119, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 118, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 117, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 116, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 115, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 113, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 112, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 137 setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 138, chain: 0, index: 138 as repulsive dummy assignin repulsive histogram setting nucl: 139, chain: 0, index: 139 as repulsive dummy assignin repulsive histogram setting nucl: 140, chain: 0, index: 140 as repulsive dummy assignin repulsive histogram setting nucl: 141, chain: 0, index: 141 as repulsive dummy assignin repulsive histogram setting nucl: 142, chain: 0, index: 142 as repulsive dummy assignin repulsive histogram setting nucl: 143, chain: 0, index: 143 as repulsive dummy assignin repulsive histogram setting nucl: 144, chain: 0, index: 144 as repulsive dummy assignin repulsive histogram setting nucl: 145, chain: 0, index: 145 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 146.000000 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/5utr-b1789700/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5utr-b1789700/inputs/seq.fa: 1 curr_seq: _AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG 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 146 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: 735 n_atoms_counter: 735 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 138, chain 0 detecting repulsive nucl: 139, chain 0 detecting repulsive nucl: 140, chain 0 detecting repulsive nucl: 141, chain 0 detecting repulsive nucl: 142, chain 0 detecting repulsive nucl: 143, chain 0 detecting repulsive nucl: 144, chain 0 detecting repulsive nucl: 145, chain 0 chain: 1: _xxxx(((((.(((..(...(((((..((.........))..)))))((((....)))).)..)))..))))).(((((((((...((.......))....)))))))))...((.((((((((....)))))))).))xxxxxxxx_ nucl1: 27, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 22, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 21, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 20, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 19, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 11, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 10, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 8, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 7, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 6, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 5, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 4, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 86, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 85, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 81, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 80, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 79, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 78, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 77, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 76, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 75, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 74, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 73, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 122, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 121, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 120, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 119, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 118, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 117, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 116, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 115, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 113, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 112, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 137 setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 138, chain: 0, index: 138 as repulsive dummy assignin repulsive histogram setting nucl: 139, chain: 0, index: 139 as repulsive dummy assignin repulsive histogram setting nucl: 140, chain: 0, index: 140 as repulsive dummy assignin repulsive histogram setting nucl: 141, chain: 0, index: 141 as repulsive dummy assignin repulsive histogram setting nucl: 142, chain: 0, index: 142 as repulsive dummy assignin repulsive histogram setting nucl: 143, chain: 0, index: 143 as repulsive dummy assignin repulsive histogram setting nucl: 144, chain: 0, index: 144 as repulsive dummy assignin repulsive histogram setting nucl: 145, chain: 0, index: 145 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 146.000000 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/5utr-b1789700/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5utr-b1789700/inputs/seq.fa: 1 curr_seq: _AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG 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 146 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: 735 n_atoms_counter: 735 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 138, chain 0 detecting repulsive nucl: 139, chain 0 detecting repulsive nucl: 140, chain 0 detecting repulsive nucl: 141, chain 0 detecting repulsive nucl: 142, chain 0 detecting repulsive nucl: 143, chain 0 detecting repulsive nucl: 144, chain 0 detecting repulsive nucl: 145, chain 0 chain: 1: _xxxx(((((.(((..(...(((((..((.........))..)))))((((....)))).)..)))..))))).(((((((((...((.......))....)))))))))...((.((((((((....)))))))).))xxxxxxxx_ nucl1: 27, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 22, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 21, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 20, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 19, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 11, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 10, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 8, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 7, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 6, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 5, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 4, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 86, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 85, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 81, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 80, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 79, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 78, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 77, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 76, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 75, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 74, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 73, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 122, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 121, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 120, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 119, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 118, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 117, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 116, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 115, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 113, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 112, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 137 setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 138, chain: 0, index: 138 as repulsive dummy assignin repulsive histogram setting nucl: 139, chain: 0, index: 139 as repulsive dummy assignin repulsive histogram setting nucl: 140, chain: 0, index: 140 as repulsive dummy assignin repulsive histogram setting nucl: 141, chain: 0, index: 141 as repulsive dummy assignin repulsive histogram setting nucl: 142, chain: 0, index: 142 as repulsive dummy assignin repulsive histogram setting nucl: 143, chain: 0, index: 143 as repulsive dummy assignin repulsive histogram setting nucl: 144, chain: 0, index: 144 as repulsive dummy assignin repulsive histogram setting nucl: 145, chain: 0, index: 145 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 146.000000 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/5utr-b1789700/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5utr-b1789700/inputs/seq.fa: 1 curr_seq: _AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG 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 146 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: 735 n_atoms_counter: 735 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 138, chain 0 detecting repulsive nucl: 139, chain 0 detecting repulsive nucl: 140, chain 0 detecting repulsive nucl: 141, chain 0 detecting repulsive nucl: 142, chain 0 detecting repulsive nucl: 143, chain 0 detecting repulsive nucl: 144, chain 0 detecting repulsive nucl: 145, chain 0 chain: 1: _xxxx(((((.(((..(...(((((..((.........))..)))))((((....)))).)..)))..))))).(((((((((...((.......))....)))))))))...((.((((((((....)))))))).))xxxxxxxx_ nucl1: 27, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 22, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 21, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 20, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 19, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 11, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 10, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 8, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 7, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 6, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 5, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 4, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 86, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 85, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 81, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 80, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 79, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 78, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 77, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 76, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 75, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 74, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 73, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 122, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 121, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 120, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 119, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 118, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 117, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 116, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 115, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 113, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 112, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 137 setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 138, chain: 0, index: 138 as repulsive dummy assignin repulsive histogram setting nucl: 139, chain: 0, index: 139 as repulsive dummy assignin repulsive histogram setting nucl: 140, chain: 0, index: 140 as repulsive dummy assignin repulsive histogram setting nucl: 141, chain: 0, index: 141 as repulsive dummy assignin repulsive histogram setting nucl: 142, chain: 0, index: 142 as repulsive dummy assignin repulsive histogram setting nucl: 143, chain: 0, index: 143 as repulsive dummy assignin repulsive histogram setting nucl: 144, chain: 0, index: 144 as repulsive dummy assignin repulsive histogram setting nucl: 145, chain: 0, index: 145 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 146.000000 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/5utr-b1789700/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5utr-b1789700/inputs/seq.fa: 1 curr_seq: _AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG 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 146 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: 735 n_atoms_counter: 735 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 138, chain 0 detecting repulsive nucl: 139, chain 0 detecting repulsive nucl: 140, chain 0 detecting repulsive nucl: 141, chain 0 detecting repulsive nucl: 142, chain 0 detecting repulsive nucl: 143, chain 0 detecting repulsive nucl: 144, chain 0 detecting repulsive nucl: 145, chain 0 chain: 1: _xxxx(((((.(((..(...(((((..((.........))..)))))((((....)))).)..)))..))))).(((((((((...((.......))....)))))))))...((.((((((((....)))))))).))xxxxxxxx_ nucl1: 27, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 22, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 21, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 20, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 19, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 11, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 10, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 8, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 7, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 6, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 5, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 4, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 86, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 85, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 81, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 80, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 79, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 78, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 77, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 76, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 75, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 74, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 73, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 122, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 121, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 120, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 119, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 118, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 117, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 116, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 115, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 113, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 112, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 137 setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 138, chain: 0, index: 138 as repulsive dummy assignin repulsive histogram setting nucl: 139, chain: 0, index: 139 as repulsive dummy assignin repulsive histogram setting nucl: 140, chain: 0, index: 140 as repulsive dummy assignin repulsive histogram setting nucl: 141, chain: 0, index: 141 as repulsive dummy assignin repulsive histogram setting nucl: 142, chain: 0, index: 142 as repulsive dummy assignin repulsive histogram setting nucl: 143, chain: 0, index: 143 as repulsive dummy assignin repulsive histogram setting nucl: 144, chain: 0, index: 144 as repulsive dummy assignin repulsive histogram setting nucl: 145, chain: 0, index: 145 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 146.000000 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/5utr-b1789700/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5utr-b1789700/inputs/seq.fa: 1 curr_seq: _AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG 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 146 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: 735 n_atoms_counter: 735 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 138, chain 0 detecting repulsive nucl: 139, chain 0 detecting repulsive nucl: 140, chain 0 detecting repulsive nucl: 141, chain 0 detecting repulsive nucl: 142, chain 0 detecting repulsive nucl: 143, chain 0 detecting repulsive nucl: 144, chain 0 detecting repulsive nucl: 145, chain 0 chain: 1: _xxxx(((((.(((..(...(((((..((.........))..)))))((((....)))).)..)))..))))).(((((((((...((.......))....)))))))))...((.((((((((....)))))))).))xxxxxxxx_ nucl1: 27, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 22, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 21, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 20, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 19, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 11, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 10, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 8, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 7, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 6, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 5, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 4, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 86, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 85, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 81, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 80, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 79, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 78, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 77, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 76, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 75, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 74, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 73, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 122, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 121, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 120, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 119, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 118, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 117, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 116, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 115, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 113, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 112, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 137 setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 138, chain: 0, index: 138 as repulsive dummy assignin repulsive histogram setting nucl: 139, chain: 0, index: 139 as repulsive dummy assignin repulsive histogram setting nucl: 140, chain: 0, index: 140 as repulsive dummy assignin repulsive histogram setting nucl: 141, chain: 0, index: 141 as repulsive dummy assignin repulsive histogram setting nucl: 142, chain: 0, index: 142 as repulsive dummy assignin repulsive histogram setting nucl: 143, chain: 0, index: 143 as repulsive dummy assignin repulsive histogram setting nucl: 144, chain: 0, index: 144 as repulsive dummy assignin repulsive histogram setting nucl: 145, chain: 0, index: 145 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 146.000000 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/5utr-b1789700/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5utr-b1789700/inputs/seq.fa: 1 curr_seq: _AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG 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 146 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: 735 n_atoms_counter: 735 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 138, chain 0 detecting repulsive nucl: 139, chain 0 detecting repulsive nucl: 140, chain 0 detecting repulsive nucl: 141, chain 0 detecting repulsive nucl: 142, chain 0 detecting repulsive nucl: 143, chain 0 detecting repulsive nucl: 144, chain 0 detecting repulsive nucl: 145, chain 0 chain: 1: _xxxx(((((.(((..(...(((((..((.........))..)))))((((....)))).)..)))..))))).(((((((((...((.......))....)))))))))...((.((((((((....)))))))).))xxxxxxxx_ nucl1: 27, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 22, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 21, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 20, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 19, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 11, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 10, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 8, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 7, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 6, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 5, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 4, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 86, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 85, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 81, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 80, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 79, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 78, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 77, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 76, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 75, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 74, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 73, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 122, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 121, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 120, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 119, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 118, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 117, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 116, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 115, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 113, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 112, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 137 setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 138, chain: 0, index: 138 as repulsive dummy assignin repulsive histogram setting nucl: 139, chain: 0, index: 139 as repulsive dummy assignin repulsive histogram setting nucl: 140, chain: 0, index: 140 as repulsive dummy assignin repulsive histogram setting nucl: 141, chain: 0, index: 141 as repulsive dummy assignin repulsive histogram setting nucl: 142, chain: 0, index: 142 as repulsive dummy assignin repulsive histogram setting nucl: 143, chain: 0, index: 143 as repulsive dummy assignin repulsive histogram setting nucl: 144, chain: 0, index: 144 as repulsive dummy assignin repulsive histogram setting nucl: 145, chain: 0, index: 145 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 146.000000 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/5utr-b1789700/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5utr-b1789700/inputs/seq.fa: 1 curr_seq: _AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUUUAUCUGUGUGAACUUCUUGGCUUAGUAUCGUUGAGAAGAAUCGAGAGAUUAGUGCAGUUUAAACAGUUUUUUAGAACGGAAGAUAACCAUGACUAAAAAACCAGGAGGGCCCGGUAAAAACCGGGCUAUCAAUAUGCUG 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 146 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: 735 n_atoms_counter: 735 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 138, chain 0 detecting repulsive nucl: 139, chain 0 detecting repulsive nucl: 140, chain 0 detecting repulsive nucl: 141, chain 0 detecting repulsive nucl: 142, chain 0 detecting repulsive nucl: 143, chain 0 detecting repulsive nucl: 144, chain 0 detecting repulsive nucl: 145, chain 0 chain: 1: _xxxx(((((.(((..(...(((((..((.........))..)))))((((....)))).)..)))..))))).(((((((((...((.......))....)))))))))...((.((((((((....)))))))).))xxxxxxxx_ nucl1: 27, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 22, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 21, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 20, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 19, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 11, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 10, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 8, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 7, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 6, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 5, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 4, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 86, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 85, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 81, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 80, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 79, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 78, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 77, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 76, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 75, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 74, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 73, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 122, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 121, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 120, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 119, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 118, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 117, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 116, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 115, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 113, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 112, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 137 setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 138, chain: 0, index: 138 as repulsive dummy assignin repulsive histogram setting nucl: 139, chain: 0, index: 139 as repulsive dummy assignin repulsive histogram setting nucl: 140, chain: 0, index: 140 as repulsive dummy assignin repulsive histogram setting nucl: 141, chain: 0, index: 141 as repulsive dummy assignin repulsive histogram setting nucl: 142, chain: 0, index: 142 as repulsive dummy assignin repulsive histogram setting nucl: 143, chain: 0, index: 143 as repulsive dummy assignin repulsive histogram setting nucl: 144, chain: 0, index: 144 as repulsive dummy assignin repulsive histogram setting nucl: 145, chain: 0, index: 145 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 146.000000 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: 3155.584408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3155.584408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.006651 (E_RNA) where: Base-Base interactions energy: -17.619 where: short stacking energy: -17.619 Base-Backbone interact. energy: -0.000 local terms energy: -568.387063 where: bonds (distance) C4'-P energy: -141.850 bonds (distance) P-C4' energy: -131.514 flat angles C4'-P-C4' energy: -107.197 flat angles P-C4'-P energy: -122.622 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 3741.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 3155.584408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3155.584408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.006651 (E_RNA) where: Base-Base interactions energy: -17.619 where: short stacking energy: -17.619 Base-Backbone interact. energy: -0.000 local terms energy: -568.387063 where: bonds (distance) C4'-P energy: -141.850 bonds (distance) P-C4' energy: -131.514 flat angles C4'-P-C4' energy: -107.197 flat angles P-C4'-P energy: -122.622 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 3741.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 3155.584408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3155.584408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.006651 (E_RNA) where: Base-Base interactions energy: -17.619 where: short stacking energy: -17.619 Base-Backbone interact. energy: -0.000 local terms energy: -568.387063 where: bonds (distance) C4'-P energy: -141.850 bonds (distance) P-C4' energy: -131.514 flat angles C4'-P-C4' energy: -107.197 flat angles P-C4'-P energy: -122.622 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 3741.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 3155.584408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3155.584408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.006651 (E_RNA) where: Base-Base interactions energy: -17.619 where: short stacking energy: -17.619 Base-Backbone interact. energy: -0.000 local terms energy: -568.387063 where: bonds (distance) C4'-P energy: -141.850 bonds (distance) P-C4' energy: -131.514 flat angles C4'-P-C4' energy: -107.197 flat angles P-C4'-P energy: -122.622 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 3741.591 (S_DIST_RNA) chem. 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: 3155.584408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3155.584408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.006651 (E_RNA) where: Base-Base interactions energy: -17.619 where: short stacking energy: -17.619 Base-Backbone interact. energy: -0.000 local terms energy: -568.387063 where: bonds (distance) C4'-P energy: -141.850 bonds (distance) P-C4' energy: -131.514 flat angles C4'-P-C4' energy: -107.197 flat angles P-C4'-P energy: -122.622 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 3741.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 3155.584408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3155.584408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.006651 (E_RNA) where: Base-Base interactions energy: -17.619 where: short stacking energy: -17.619 Base-Backbone interact. energy: -0.000 local terms energy: -568.387063 where: bonds (distance) C4'-P energy: -141.850 bonds (distance) P-C4' energy: -131.514 flat angles C4'-P-C4' energy: -107.197 flat angles P-C4'-P energy: -122.622 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 3741.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 3155.584408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3155.584408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.006651 (E_RNA) where: Base-Base interactions energy: -17.619 where: short stacking energy: -17.619 Base-Backbone interact. energy: -0.000 local terms energy: -568.387063 where: bonds (distance) C4'-P energy: -141.850 bonds (distance) P-C4' energy: -131.514 flat angles C4'-P-C4' energy: -107.197 flat angles P-C4'-P energy: -122.622 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 3741.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 3155.584408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3155.584408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.006651 (E_RNA) where: Base-Base interactions energy: -17.619 where: short stacking energy: -17.619 Base-Backbone interact. energy: -0.000 local terms energy: -568.387063 where: bonds (distance) C4'-P energy: -141.850 bonds (distance) P-C4' energy: -131.514 flat angles C4'-P-C4' energy: -107.197 flat angles P-C4'-P energy: -122.622 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 3741.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 3155.584408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3155.584408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.006651 (E_RNA) where: Base-Base interactions energy: -17.619 where: short stacking energy: -17.619 Base-Backbone interact. energy: -0.000 local terms energy: -568.387063 where: bonds (distance) C4'-P energy: -141.850 bonds (distance) P-C4' energy: -131.514 flat angles C4'-P-C4' energy: -107.197 flat angles P-C4'-P energy: -122.622 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 3741.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 3155.584408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3155.584408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.006651 (E_RNA) where: Base-Base interactions energy: -17.619 where: short stacking energy: -17.619 Base-Backbone interact. energy: -0.000 local terms energy: -568.387063 where: bonds (distance) C4'-P energy: -141.850 bonds (distance) P-C4' energy: -131.514 flat angles C4'-P-C4' energy: -107.197 flat angles P-C4'-P energy: -122.622 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 3741.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -738.538918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.538918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.668808 (E_RNA) where: Base-Base interactions energy: -587.476 where: short stacking energy: -258.042 Base-Backbone interact. energy: -2.003 local terms energy: -365.189048 where: bonds (distance) C4'-P energy: -84.646 bonds (distance) P-C4' energy: -83.507 flat angles C4'-P-C4' energy: -98.119 flat angles P-C4'-P energy: -46.102 tors. eta vs tors. theta energy: -52.815 Dist. restrs. and SS energy: 216.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -684.014235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.014235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.695526 (E_RNA) where: Base-Base interactions energy: -572.422 where: short stacking energy: -267.347 Base-Backbone interact. energy: -2.925 local terms energy: -364.348784 where: bonds (distance) C4'-P energy: -90.539 bonds (distance) P-C4' energy: -90.177 flat angles C4'-P-C4' energy: -87.363 flat angles P-C4'-P energy: -36.094 tors. eta vs tors. theta energy: -60.176 Dist. restrs. and SS energy: 255.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -702.620434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.620434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.318710 (E_RNA) where: Base-Base interactions energy: -543.231 where: short stacking energy: -270.698 Base-Backbone interact. energy: -1.576 local terms energy: -367.511144 where: bonds (distance) C4'-P energy: -85.597 bonds (distance) P-C4' energy: -90.687 flat angles C4'-P-C4' energy: -77.627 flat angles P-C4'-P energy: -43.764 tors. eta vs tors. theta energy: -69.835 Dist. restrs. and SS energy: 209.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -830.617158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.617158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.939362 (E_RNA) where: Base-Base interactions energy: -562.825 where: short stacking energy: -249.877 Base-Backbone interact. energy: -1.416 local terms energy: -358.697886 where: bonds (distance) C4'-P energy: -81.185 bonds (distance) P-C4' energy: -82.570 flat angles C4'-P-C4' energy: -71.328 flat angles P-C4'-P energy: -60.172 tors. eta vs tors. theta energy: -63.442 Dist. restrs. and SS energy: 92.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -586.511513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.511513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.836388 (E_RNA) where: Base-Base interactions energy: -381.303 where: short stacking energy: -176.186 Base-Backbone interact. energy: -0.071 local terms energy: -326.462634 where: bonds (distance) C4'-P energy: -82.491 bonds (distance) P-C4' energy: -90.153 flat angles C4'-P-C4' energy: -71.136 flat angles P-C4'-P energy: -44.534 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 121.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -678.271974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.271974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.095324 (E_RNA) where: Base-Base interactions energy: -479.873 where: short stacking energy: -209.615 Base-Backbone interact. energy: -2.012 local terms energy: -321.210533 where: bonds (distance) C4'-P energy: -89.959 bonds (distance) P-C4' energy: -77.299 flat angles C4'-P-C4' energy: -62.215 flat angles P-C4'-P energy: -41.755 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 124.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -623.070757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.070757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.116996 (E_RNA) where: Base-Base interactions energy: -448.249 where: short stacking energy: -204.752 Base-Backbone interact. energy: 1.277 local terms energy: -318.145807 where: bonds (distance) C4'-P energy: -75.457 bonds (distance) P-C4' energy: -78.730 flat angles C4'-P-C4' energy: -74.525 flat angles P-C4'-P energy: -44.656 tors. eta vs tors. theta energy: -44.777 Dist. restrs. and SS energy: 142.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -615.496951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.496951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.343370 (E_RNA) where: Base-Base interactions energy: -386.849 where: short stacking energy: -170.779 Base-Backbone interact. energy: -1.387 local terms energy: -322.108017 where: bonds (distance) C4'-P energy: -75.743 bonds (distance) P-C4' energy: -81.935 flat angles C4'-P-C4' energy: -93.856 flat angles P-C4'-P energy: -45.545 tors. eta vs tors. theta energy: -25.029 Dist. restrs. and SS energy: 94.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -515.604672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.604672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.962355 (E_RNA) where: Base-Base interactions energy: -342.036 where: short stacking energy: -145.422 Base-Backbone interact. energy: -2.305 local terms energy: -248.621868 where: bonds (distance) C4'-P energy: -58.559 bonds (distance) P-C4' energy: -80.291 flat angles C4'-P-C4' energy: -54.915 flat angles P-C4'-P energy: -46.345 tors. eta vs tors. theta energy: -8.512 Dist. restrs. and SS energy: 77.358 (S_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: -485.228778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.228778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.191806 (E_RNA) where: Base-Base interactions energy: -367.864 where: short stacking energy: -145.887 Base-Backbone interact. energy: 1.464 local terms energy: -224.791758 where: bonds (distance) C4'-P energy: -68.330 bonds (distance) P-C4' energy: -66.705 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -8.474 Dist. restrs. and SS energy: 105.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -908.393803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.393803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.756242 (E_RNA) where: Base-Base interactions energy: -621.998 where: short stacking energy: -269.331 Base-Backbone interact. energy: -3.306 local terms energy: -388.451734 where: bonds (distance) C4'-P energy: -76.874 bonds (distance) P-C4' energy: -102.308 flat angles C4'-P-C4' energy: -87.681 flat angles P-C4'-P energy: -59.165 tors. eta vs tors. theta energy: -62.424 Dist. restrs. and SS energy: 105.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -984.550048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.550048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.763655 (E_RNA) where: Base-Base interactions energy: -673.177 where: short stacking energy: -278.620 Base-Backbone interact. energy: -3.161 local terms energy: -397.424797 where: bonds (distance) C4'-P energy: -83.722 bonds (distance) P-C4' energy: -97.282 flat angles C4'-P-C4' energy: -86.561 flat angles P-C4'-P energy: -57.252 tors. eta vs tors. theta energy: -72.608 Dist. restrs. and SS energy: 89.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -963.630744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.630744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.384882 (E_RNA) where: Base-Base interactions energy: -638.733 where: short stacking energy: -287.988 Base-Backbone interact. energy: -0.626 local terms energy: -405.025560 where: bonds (distance) C4'-P energy: -89.350 bonds (distance) P-C4' energy: -91.193 flat angles C4'-P-C4' energy: -101.306 flat angles P-C4'-P energy: -50.242 tors. eta vs tors. theta energy: -72.935 Dist. restrs. and SS energy: 80.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -972.104344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.104344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.141379 (E_RNA) where: Base-Base interactions energy: -665.013 where: short stacking energy: -279.752 Base-Backbone interact. energy: 2.005 local terms energy: -356.133603 where: bonds (distance) C4'-P energy: -85.860 bonds (distance) P-C4' energy: -85.880 flat angles C4'-P-C4' energy: -65.961 flat angles P-C4'-P energy: -53.480 tors. eta vs tors. theta energy: -64.953 Dist. restrs. and SS energy: 47.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -813.836728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.836728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.062903 (E_RNA) where: Base-Base interactions energy: -559.506 where: short stacking energy: -223.025 Base-Backbone interact. energy: 0.879 local terms energy: -309.435311 where: bonds (distance) C4'-P energy: -77.191 bonds (distance) P-C4' energy: -76.542 flat angles C4'-P-C4' energy: -64.761 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -57.086 Dist. restrs. and SS energy: 54.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -923.427438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.427438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.955147 (E_RNA) where: Base-Base interactions energy: -600.034 where: short stacking energy: -265.742 Base-Backbone interact. energy: 0.479 local terms energy: -374.400665 where: bonds (distance) C4'-P energy: -79.952 bonds (distance) P-C4' energy: -87.110 flat angles C4'-P-C4' energy: -80.739 flat angles P-C4'-P energy: -56.082 tors. eta vs tors. theta energy: -70.517 Dist. restrs. and SS energy: 50.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -794.942125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.942125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.864321 (E_RNA) where: Base-Base interactions energy: -561.076 where: short stacking energy: -236.965 Base-Backbone interact. energy: 5.022 local terms energy: -294.809816 where: bonds (distance) C4'-P energy: -64.813 bonds (distance) P-C4' energy: -85.970 flat angles C4'-P-C4' energy: -58.139 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -53.443 Dist. restrs. and SS energy: 55.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -728.789442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.789442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.065403 (E_RNA) where: Base-Base interactions energy: -461.113 where: short stacking energy: -213.351 Base-Backbone interact. energy: -3.404 local terms energy: -317.547656 where: bonds (distance) C4'-P energy: -65.184 bonds (distance) P-C4' energy: -86.249 flat angles C4'-P-C4' energy: -76.154 flat angles P-C4'-P energy: -40.170 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 53.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -770.334774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.334774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.883563 (E_RNA) where: Base-Base interactions energy: -532.568 where: short stacking energy: -202.444 Base-Backbone interact. energy: -3.015 local terms energy: -289.300492 where: bonds (distance) C4'-P energy: -71.046 bonds (distance) P-C4' energy: -64.888 flat angles C4'-P-C4' energy: -74.196 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: 54.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -746.542862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.542862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.604298 (E_RNA) where: Base-Base interactions energy: -522.570 where: short stacking energy: -235.887 Base-Backbone interact. energy: -2.379 local terms energy: -270.655749 where: bonds (distance) C4'-P energy: -63.462 bonds (distance) P-C4' energy: -64.218 flat angles C4'-P-C4' energy: -69.262 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 49.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1157.777596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.777596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.052554 (E_RNA) where: Base-Base interactions energy: -781.149 where: short stacking energy: -326.909 Base-Backbone interact. energy: -4.103 local terms energy: -422.800170 where: bonds (distance) C4'-P energy: -95.320 bonds (distance) P-C4' energy: -85.360 flat angles C4'-P-C4' energy: -95.987 flat angles P-C4'-P energy: -59.744 tors. eta vs tors. theta energy: -86.388 Dist. restrs. and SS energy: 50.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1029.163413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.163413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.508486 (E_RNA) where: Base-Base interactions energy: -718.819 where: short stacking energy: -290.426 Base-Backbone interact. energy: -1.722 local terms energy: -379.966966 where: bonds (distance) C4'-P energy: -86.147 bonds (distance) P-C4' energy: -86.952 flat angles C4'-P-C4' energy: -89.230 flat angles P-C4'-P energy: -49.954 tors. eta vs tors. theta energy: -67.684 Dist. restrs. and SS energy: 71.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1050.444556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.444556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.724418 (E_RNA) where: Base-Base interactions energy: -718.490 where: short stacking energy: -306.672 Base-Backbone interact. energy: 1.060 local terms energy: -377.294831 where: bonds (distance) C4'-P energy: -98.262 bonds (distance) P-C4' energy: -76.818 flat angles C4'-P-C4' energy: -79.265 flat angles P-C4'-P energy: -44.069 tors. eta vs tors. theta energy: -78.881 Dist. restrs. and SS energy: 44.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1081.631320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.631320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.976328 (E_RNA) where: Base-Base interactions energy: -772.735 where: short stacking energy: -304.604 Base-Backbone interact. energy: 0.567 local terms energy: -349.807967 where: bonds (distance) C4'-P energy: -75.801 bonds (distance) P-C4' energy: -79.318 flat angles C4'-P-C4' energy: -72.309 flat angles P-C4'-P energy: -56.133 tors. eta vs tors. theta energy: -66.246 Dist. restrs. and SS energy: 40.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1002.895430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.895430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.466142 (E_RNA) where: Base-Base interactions energy: -667.503 where: short stacking energy: -277.708 Base-Backbone interact. energy: -3.202 local terms energy: -373.761557 where: bonds (distance) C4'-P energy: -83.908 bonds (distance) P-C4' energy: -88.550 flat angles C4'-P-C4' energy: -82.394 flat angles P-C4'-P energy: -47.251 tors. eta vs tors. theta energy: -71.658 Dist. restrs. and SS energy: 41.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -830.421111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.421111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.075431 (E_RNA) where: Base-Base interactions energy: -503.185 where: short stacking energy: -229.042 Base-Backbone interact. energy: -2.090 local terms energy: -372.800506 where: bonds (distance) C4'-P energy: -86.330 bonds (distance) P-C4' energy: -84.081 flat angles C4'-P-C4' energy: -85.137 flat angles P-C4'-P energy: -55.583 tors. eta vs tors. theta energy: -61.669 Dist. restrs. and SS energy: 47.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -816.159086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.159086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.695278 (E_RNA) where: Base-Base interactions energy: -532.858 where: short stacking energy: -223.034 Base-Backbone interact. energy: -2.158 local terms energy: -333.679553 where: bonds (distance) C4'-P energy: -77.019 bonds (distance) P-C4' energy: -86.783 flat angles C4'-P-C4' energy: -76.772 flat angles P-C4'-P energy: -52.487 tors. eta vs tors. theta energy: -40.619 Dist. restrs. and SS energy: 52.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -894.356654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.356654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.264452 (E_RNA) where: Base-Base interactions energy: -601.970 where: short stacking energy: -252.491 Base-Backbone interact. energy: 3.706 local terms energy: -344.999579 where: bonds (distance) C4'-P energy: -74.888 bonds (distance) P-C4' energy: -89.537 flat angles C4'-P-C4' energy: -67.255 flat angles P-C4'-P energy: -51.696 tors. eta vs tors. theta energy: -61.623 Dist. restrs. and SS energy: 48.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -791.101526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.101526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.049223 (E_RNA) where: Base-Base interactions energy: -540.744 where: short stacking energy: -239.128 Base-Backbone interact. energy: -0.664 local terms energy: -324.641302 where: bonds (distance) C4'-P energy: -71.860 bonds (distance) P-C4' energy: -82.689 flat angles C4'-P-C4' energy: -74.538 flat angles P-C4'-P energy: -46.843 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 74.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -759.459048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.459048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.091017 (E_RNA) where: Base-Base interactions energy: -518.781 where: short stacking energy: -198.468 Base-Backbone interact. energy: -2.475 local terms energy: -300.834826 where: bonds (distance) C4'-P energy: -74.582 bonds (distance) P-C4' energy: -66.645 flat angles C4'-P-C4' energy: -72.994 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -57.625 Dist. restrs. and SS energy: 62.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1213.315065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.315065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.842050 (E_RNA) where: Base-Base interactions energy: -826.843 where: short stacking energy: -351.315 Base-Backbone interact. energy: -2.363 local terms energy: -430.635927 where: bonds (distance) C4'-P energy: -92.147 bonds (distance) P-C4' energy: -92.705 flat angles C4'-P-C4' energy: -96.574 flat angles P-C4'-P energy: -57.892 tors. eta vs tors. theta energy: -91.318 Dist. restrs. and SS energy: 46.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1153.163793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.163793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.863115 (E_RNA) where: Base-Base interactions energy: -814.376 where: short stacking energy: -319.137 Base-Backbone interact. energy: -6.383 local terms energy: -383.104262 where: bonds (distance) C4'-P energy: -79.644 bonds (distance) P-C4' energy: -83.787 flat angles C4'-P-C4' energy: -79.945 flat angles P-C4'-P energy: -57.676 tors. eta vs tors. theta energy: -82.052 Dist. restrs. and SS energy: 50.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1106.608959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.608959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.926978 (E_RNA) where: Base-Base interactions energy: -718.101 where: short stacking energy: -311.210 Base-Backbone interact. energy: -4.096 local terms energy: -421.729962 where: bonds (distance) C4'-P energy: -92.371 bonds (distance) P-C4' energy: -82.831 flat angles C4'-P-C4' energy: -92.180 flat angles P-C4'-P energy: -59.700 tors. eta vs tors. theta energy: -94.647 Dist. restrs. and SS energy: 37.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1153.012389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.012389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.544549 (E_RNA) where: Base-Base interactions energy: -791.971 where: short stacking energy: -309.616 Base-Backbone interact. energy: -1.956 local terms energy: -421.618128 where: bonds (distance) C4'-P energy: -92.379 bonds (distance) P-C4' energy: -93.962 flat angles C4'-P-C4' energy: -96.731 flat angles P-C4'-P energy: -56.051 tors. eta vs tors. theta energy: -82.496 Dist. restrs. and SS energy: 62.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1071.963755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.963755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.949543 (E_RNA) where: Base-Base interactions energy: -721.529 where: short stacking energy: -293.491 Base-Backbone interact. energy: 1.035 local terms energy: -391.454686 where: bonds (distance) C4'-P energy: -97.211 bonds (distance) P-C4' energy: -87.428 flat angles C4'-P-C4' energy: -82.490 flat angles P-C4'-P energy: -54.680 tors. eta vs tors. theta energy: -69.645 Dist. restrs. and SS energy: 39.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -943.325868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.325868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.305134 (E_RNA) where: Base-Base interactions energy: -646.261 where: short stacking energy: -265.779 Base-Backbone interact. energy: -1.425 local terms energy: -344.618925 where: bonds (distance) C4'-P energy: -79.995 bonds (distance) P-C4' energy: -76.930 flat angles C4'-P-C4' energy: -87.758 flat angles P-C4'-P energy: -48.081 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 48.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -866.891881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.891881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.953386 (E_RNA) where: Base-Base interactions energy: -586.581 where: short stacking energy: -239.687 Base-Backbone interact. energy: -1.012 local terms energy: -335.360570 where: bonds (distance) C4'-P energy: -58.467 bonds (distance) P-C4' energy: -96.072 flat angles C4'-P-C4' energy: -82.468 flat angles P-C4'-P energy: -42.503 tors. eta vs tors. theta energy: -55.851 Dist. restrs. and SS energy: 56.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -947.547493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.547493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.022220 (E_RNA) where: Base-Base interactions energy: -663.086 where: short stacking energy: -267.379 Base-Backbone interact. energy: -1.657 local terms energy: -338.279151 where: bonds (distance) C4'-P energy: -71.348 bonds (distance) P-C4' energy: -75.894 flat angles C4'-P-C4' energy: -66.422 flat angles P-C4'-P energy: -57.419 tors. eta vs tors. theta energy: -67.196 Dist. restrs. and SS energy: 55.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -873.304540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.304540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.484660 (E_RNA) where: Base-Base interactions energy: -620.014 where: short stacking energy: -260.881 Base-Backbone interact. energy: -1.094 local terms energy: -314.377276 where: bonds (distance) C4'-P energy: -76.106 bonds (distance) P-C4' energy: -79.798 flat angles C4'-P-C4' energy: -70.175 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -53.999 Dist. restrs. and SS energy: 62.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -743.672339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.672339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.312954 (E_RNA) where: Base-Base interactions energy: -499.884 where: short stacking energy: -222.021 Base-Backbone interact. energy: -1.889 local terms energy: -312.540344 where: bonds (distance) C4'-P energy: -78.762 bonds (distance) P-C4' energy: -71.626 flat angles C4'-P-C4' energy: -73.172 flat angles P-C4'-P energy: -41.311 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 70.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1252.565106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.565106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.941787 (E_RNA) where: Base-Base interactions energy: -860.885 where: short stacking energy: -369.599 Base-Backbone interact. energy: 2.804 local terms energy: -437.861249 where: bonds (distance) C4'-P energy: -94.525 bonds (distance) P-C4' energy: -96.490 flat angles C4'-P-C4' energy: -89.709 flat angles P-C4'-P energy: -62.693 tors. eta vs tors. theta energy: -94.444 Dist. restrs. and SS energy: 43.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1168.754501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.754501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.019484 (E_RNA) where: Base-Base interactions energy: -817.852 where: short stacking energy: -319.003 Base-Backbone interact. energy: -2.706 local terms energy: -401.461145 where: bonds (distance) C4'-P energy: -81.435 bonds (distance) P-C4' energy: -90.293 flat angles C4'-P-C4' energy: -99.881 flat angles P-C4'-P energy: -46.842 tors. eta vs tors. theta energy: -83.010 Dist. restrs. and SS energy: 53.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1245.803329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.803329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.003596 (E_RNA) where: Base-Base interactions energy: -872.535 where: short stacking energy: -345.806 Base-Backbone interact. energy: 0.465 local terms energy: -412.933642 where: bonds (distance) C4'-P energy: -89.452 bonds (distance) P-C4' energy: -75.712 flat angles C4'-P-C4' energy: -103.846 flat angles P-C4'-P energy: -61.701 tors. eta vs tors. theta energy: -82.223 Dist. restrs. and SS energy: 39.200 (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: 6 Temperature: 1.050000 Total energy: -1088.957013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.957013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.009807 (E_RNA) where: Base-Base interactions energy: -718.644 where: short stacking energy: -302.637 Base-Backbone interact. energy: -1.416 local terms energy: -414.949653 where: bonds (distance) C4'-P energy: -79.523 bonds (distance) P-C4' energy: -91.135 flat angles C4'-P-C4' energy: -85.462 flat angles P-C4'-P energy: -71.908 tors. eta vs tors. theta energy: -86.922 Dist. restrs. and SS energy: 46.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1072.163276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.163276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.750763 (E_RNA) where: Base-Base interactions energy: -734.314 where: short stacking energy: -326.686 Base-Backbone interact. energy: 1.242 local terms energy: -382.678946 where: bonds (distance) C4'-P energy: -70.577 bonds (distance) P-C4' energy: -81.626 flat angles C4'-P-C4' energy: -93.068 flat angles P-C4'-P energy: -54.357 tors. eta vs tors. theta energy: -83.051 Dist. restrs. and SS energy: 43.587 (S_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: -941.043969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.043969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.060092 (E_RNA) where: Base-Base interactions energy: -641.298 where: short stacking energy: -256.161 Base-Backbone interact. energy: -2.472 local terms energy: -340.289586 where: bonds (distance) C4'-P energy: -87.505 bonds (distance) P-C4' energy: -93.399 flat angles C4'-P-C4' energy: -74.058 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -56.272 Dist. restrs. and SS energy: 43.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1024.611368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.611368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.757714 (E_RNA) where: Base-Base interactions energy: -720.488 where: short stacking energy: -284.861 Base-Backbone interact. energy: 1.625 local terms energy: -357.894355 where: bonds (distance) C4'-P energy: -66.086 bonds (distance) P-C4' energy: -72.965 flat angles C4'-P-C4' energy: -94.531 flat angles P-C4'-P energy: -47.111 tors. eta vs tors. theta energy: -77.201 Dist. restrs. and SS energy: 52.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -863.495262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.495262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.466976 (E_RNA) where: Base-Base interactions energy: -620.029 where: short stacking energy: -239.256 Base-Backbone interact. energy: -1.888 local terms energy: -292.550414 where: bonds (distance) C4'-P energy: -72.203 bonds (distance) P-C4' energy: -72.192 flat angles C4'-P-C4' energy: -64.355 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 50.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -872.193621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.193621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.993240 (E_RNA) where: Base-Base interactions energy: -599.546 where: short stacking energy: -241.462 Base-Backbone interact. energy: 0.077 local terms energy: -325.523854 where: bonds (distance) C4'-P energy: -69.020 bonds (distance) P-C4' energy: -72.427 flat angles C4'-P-C4' energy: -67.593 flat angles P-C4'-P energy: -51.259 tors. eta vs tors. theta energy: -65.226 Dist. restrs. and SS energy: 52.800 (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: 6 Temperature: 1.350000 Total energy: -739.625760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.625760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.131882 (E_RNA) where: Base-Base interactions energy: -529.064 where: short stacking energy: -209.473 Base-Backbone interact. energy: -2.951 local terms energy: -267.117276 where: bonds (distance) C4'-P energy: -73.998 bonds (distance) P-C4' energy: -62.130 flat angles C4'-P-C4' energy: -63.109 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: 59.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1264.552964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.552964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.227398 (E_RNA) where: Base-Base interactions energy: -886.581 where: short stacking energy: -382.043 Base-Backbone interact. energy: 1.682 local terms energy: -421.328994 where: bonds (distance) C4'-P energy: -87.439 bonds (distance) P-C4' energy: -92.478 flat angles C4'-P-C4' energy: -87.545 flat angles P-C4'-P energy: -62.011 tors. eta vs tors. theta energy: -91.856 Dist. restrs. and SS energy: 41.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1275.568749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.568749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.869565 (E_RNA) where: Base-Base interactions energy: -887.299 where: short stacking energy: -358.500 Base-Backbone interact. energy: -2.440 local terms energy: -431.130794 where: bonds (distance) C4'-P energy: -80.964 bonds (distance) P-C4' energy: -95.110 flat angles C4'-P-C4' energy: -91.924 flat angles P-C4'-P energy: -67.160 tors. eta vs tors. theta energy: -95.973 Dist. restrs. and SS energy: 45.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1149.307932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.307932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.060067 (E_RNA) where: Base-Base interactions energy: -807.367 where: short stacking energy: -335.757 Base-Backbone interact. energy: -2.867 local terms energy: -395.826022 where: bonds (distance) C4'-P energy: -91.926 bonds (distance) P-C4' energy: -71.435 flat angles C4'-P-C4' energy: -83.816 flat angles P-C4'-P energy: -65.838 tors. eta vs tors. theta energy: -82.812 Dist. restrs. and SS energy: 56.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1112.825275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.825275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.896329 (E_RNA) where: Base-Base interactions energy: -763.381 where: short stacking energy: -309.329 Base-Backbone interact. energy: -3.563 local terms energy: -385.952422 where: bonds (distance) C4'-P energy: -78.536 bonds (distance) P-C4' energy: -72.112 flat angles C4'-P-C4' energy: -96.579 flat angles P-C4'-P energy: -51.826 tors. eta vs tors. theta energy: -86.898 Dist. restrs. and SS energy: 40.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1113.667108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.667108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.757788 (E_RNA) where: Base-Base interactions energy: -741.075 where: short stacking energy: -315.565 Base-Backbone interact. energy: -1.585 local terms energy: -413.097945 where: bonds (distance) C4'-P energy: -94.818 bonds (distance) P-C4' energy: -82.710 flat angles C4'-P-C4' energy: -93.701 flat angles P-C4'-P energy: -64.324 tors. eta vs tors. theta energy: -77.546 Dist. restrs. and SS energy: 42.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1055.717928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.717928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.802978 (E_RNA) where: Base-Base interactions energy: -721.388 where: short stacking energy: -293.137 Base-Backbone interact. energy: -2.190 local terms energy: -387.224434 where: bonds (distance) C4'-P energy: -84.729 bonds (distance) P-C4' energy: -82.579 flat angles C4'-P-C4' energy: -85.460 flat angles P-C4'-P energy: -59.816 tors. eta vs tors. theta energy: -74.641 Dist. restrs. and SS energy: 55.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -968.016355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.016355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.084846 (E_RNA) where: Base-Base interactions energy: -673.959 where: short stacking energy: -292.572 Base-Backbone interact. energy: 1.110 local terms energy: -344.235628 where: bonds (distance) C4'-P energy: -79.068 bonds (distance) P-C4' energy: -66.454 flat angles C4'-P-C4' energy: -90.243 flat angles P-C4'-P energy: -38.541 tors. eta vs tors. theta energy: -69.930 Dist. restrs. and SS energy: 49.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -940.692157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.692157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.983870 (E_RNA) where: Base-Base interactions energy: -654.654 where: short stacking energy: -249.573 Base-Backbone interact. energy: -2.222 local terms energy: -340.107899 where: bonds (distance) C4'-P energy: -78.093 bonds (distance) P-C4' energy: -72.357 flat angles C4'-P-C4' energy: -77.520 flat angles P-C4'-P energy: -51.169 tors. eta vs tors. theta energy: -60.969 Dist. restrs. and SS energy: 56.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -834.898807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.898807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.026330 (E_RNA) where: Base-Base interactions energy: -578.196 where: short stacking energy: -229.769 Base-Backbone interact. energy: -3.531 local terms energy: -321.299711 where: bonds (distance) C4'-P energy: -69.096 bonds (distance) P-C4' energy: -84.677 flat angles C4'-P-C4' energy: -77.535 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -56.838 Dist. restrs. and SS energy: 68.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -895.832968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.832968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.660372 (E_RNA) where: Base-Base interactions energy: -611.289 where: short stacking energy: -250.965 Base-Backbone interact. energy: -0.063 local terms energy: -330.308197 where: bonds (distance) C4'-P energy: -56.477 bonds (distance) P-C4' energy: -75.731 flat angles C4'-P-C4' energy: -66.179 flat angles P-C4'-P energy: -61.819 tors. eta vs tors. theta energy: -70.102 Dist. restrs. and SS energy: 45.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1334.493180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.493180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.870667 (E_RNA) where: Base-Base interactions energy: -923.911 where: short stacking energy: -390.800 Base-Backbone interact. energy: -2.373 local terms energy: -447.586076 where: bonds (distance) C4'-P energy: -89.906 bonds (distance) P-C4' energy: -93.261 flat angles C4'-P-C4' energy: -99.507 flat angles P-C4'-P energy: -60.605 tors. eta vs tors. theta energy: -104.306 Dist. restrs. and SS energy: 39.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1224.106449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.106449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.306226 (E_RNA) where: Base-Base interactions energy: -847.294 where: short stacking energy: -363.808 Base-Backbone interact. energy: -1.994 local terms energy: -420.017512 where: bonds (distance) C4'-P energy: -82.462 bonds (distance) P-C4' energy: -87.425 flat angles C4'-P-C4' energy: -93.767 flat angles P-C4'-P energy: -57.994 tors. eta vs tors. theta energy: -98.369 Dist. restrs. and SS energy: 45.200 (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: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1218.347014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.347014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.417825 (E_RNA) where: Base-Base interactions energy: -809.521 where: short stacking energy: -347.119 Base-Backbone interact. energy: -0.678 local terms energy: -447.218726 where: bonds (distance) C4'-P energy: -88.523 bonds (distance) P-C4' energy: -97.945 flat angles C4'-P-C4' energy: -103.734 flat angles P-C4'-P energy: -52.070 tors. eta vs tors. theta energy: -104.947 Dist. restrs. and SS energy: 39.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1129.882646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.882646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.332410 (E_RNA) where: Base-Base interactions energy: -801.204 where: short stacking energy: -324.675 Base-Backbone interact. energy: 3.106 local terms energy: -376.234467 where: bonds (distance) C4'-P energy: -77.451 bonds (distance) P-C4' energy: -68.966 flat angles C4'-P-C4' energy: -95.477 flat angles P-C4'-P energy: -45.784 tors. eta vs tors. theta energy: -88.557 Dist. restrs. and SS energy: 44.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1116.964942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.964942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.755819 (E_RNA) where: Base-Base interactions energy: -771.886 where: short stacking energy: -314.638 Base-Backbone interact. energy: -0.314 local terms energy: -384.555511 where: bonds (distance) C4'-P energy: -75.943 bonds (distance) P-C4' energy: -86.565 flat angles C4'-P-C4' energy: -84.178 flat angles P-C4'-P energy: -59.886 tors. eta vs tors. theta energy: -77.983 Dist. restrs. and SS energy: 39.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1092.277217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.277217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.033935 (E_RNA) where: Base-Base interactions energy: -769.647 where: short stacking energy: -305.406 Base-Backbone interact. energy: -1.077 local terms energy: -372.309397 where: bonds (distance) C4'-P energy: -81.188 bonds (distance) P-C4' energy: -77.374 flat angles C4'-P-C4' energy: -81.550 flat angles P-C4'-P energy: -56.813 tors. eta vs tors. theta energy: -75.383 Dist. restrs. and SS energy: 50.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -985.286786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.286786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.979526 (E_RNA) where: Base-Base interactions energy: -700.257 where: short stacking energy: -291.127 Base-Backbone interact. energy: 8.490 local terms energy: -349.212153 where: bonds (distance) C4'-P energy: -72.100 bonds (distance) P-C4' energy: -74.658 flat angles C4'-P-C4' energy: -71.202 flat angles P-C4'-P energy: -58.402 tors. eta vs tors. theta energy: -72.850 Dist. restrs. and SS energy: 55.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -999.092011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.092011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.536553 (E_RNA) where: Base-Base interactions energy: -685.620 where: short stacking energy: -296.639 Base-Backbone interact. energy: -0.919 local terms energy: -360.998074 where: bonds (distance) C4'-P energy: -53.423 bonds (distance) P-C4' energy: -82.977 flat angles C4'-P-C4' energy: -83.869 flat angles P-C4'-P energy: -59.186 tors. eta vs tors. theta energy: -81.544 Dist. restrs. and SS energy: 48.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -887.125705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.125705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.751689 (E_RNA) where: Base-Base interactions energy: -605.922 where: short stacking energy: -252.415 Base-Backbone interact. energy: -3.389 local terms energy: -334.440621 where: bonds (distance) C4'-P energy: -64.539 bonds (distance) P-C4' energy: -73.759 flat angles C4'-P-C4' energy: -80.636 flat angles P-C4'-P energy: -59.983 tors. eta vs tors. theta energy: -55.523 Dist. restrs. and SS energy: 56.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -849.822717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.822717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.822378 (E_RNA) where: Base-Base interactions energy: -591.058 where: short stacking energy: -247.671 Base-Backbone interact. energy: -2.466 local terms energy: -312.298210 where: bonds (distance) C4'-P energy: -68.063 bonds (distance) P-C4' energy: -71.492 flat angles C4'-P-C4' energy: -64.801 flat angles P-C4'-P energy: -41.498 tors. eta vs tors. theta energy: -66.444 Dist. restrs. and SS energy: 56.000 (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: 9 Temperature: 0.900000 Total energy: -1376.925725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.925725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.896772 (E_RNA) where: Base-Base interactions energy: -958.923 where: short stacking energy: -398.525 Base-Backbone interact. energy: 0.006 local terms energy: -458.979969 where: bonds (distance) C4'-P energy: -90.005 bonds (distance) P-C4' energy: -84.665 flat angles C4'-P-C4' energy: -107.470 flat angles P-C4'-P energy: -62.587 tors. eta vs tors. theta energy: -114.252 Dist. restrs. and SS energy: 40.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1234.014898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.014898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.212367 (E_RNA) where: Base-Base interactions energy: -837.877 where: short stacking energy: -367.554 Base-Backbone interact. energy: -2.040 local terms energy: -440.295292 where: bonds (distance) C4'-P energy: -89.254 bonds (distance) P-C4' energy: -81.071 flat angles C4'-P-C4' energy: -107.323 flat angles P-C4'-P energy: -56.811 tors. eta vs tors. theta energy: -105.836 Dist. restrs. and SS energy: 46.197 (S_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: -1232.259691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.259691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.669288 (E_RNA) where: Base-Base interactions energy: -847.727 where: short stacking energy: -364.787 Base-Backbone interact. energy: 1.700 local terms energy: -425.642635 where: bonds (distance) C4'-P energy: -68.735 bonds (distance) P-C4' energy: -93.567 flat angles C4'-P-C4' energy: -96.613 flat angles P-C4'-P energy: -57.564 tors. eta vs tors. theta energy: -109.165 Dist. restrs. and SS energy: 39.410 (S_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: 9 Temperature: 1.050000 Total energy: -1160.607926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.607926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.440051 (E_RNA) where: Base-Base interactions energy: -782.864 where: short stacking energy: -325.367 Base-Backbone interact. energy: -1.366 local terms energy: -421.209915 where: bonds (distance) C4'-P energy: -78.747 bonds (distance) P-C4' energy: -95.058 flat angles C4'-P-C4' energy: -104.592 flat angles P-C4'-P energy: -61.835 tors. eta vs tors. theta energy: -80.977 Dist. restrs. and SS energy: 44.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1137.474451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.474451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.891386 (E_RNA) where: Base-Base interactions energy: -788.220 where: short stacking energy: -344.847 Base-Backbone interact. energy: -2.005 local terms energy: -392.666366 where: bonds (distance) C4'-P energy: -82.838 bonds (distance) P-C4' energy: -71.877 flat angles C4'-P-C4' energy: -96.141 flat angles P-C4'-P energy: -55.443 tors. eta vs tors. theta energy: -86.367 Dist. restrs. and SS energy: 45.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1134.779829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.779829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.898030 (E_RNA) where: Base-Base interactions energy: -792.511 where: short stacking energy: -333.606 Base-Backbone interact. energy: -1.889 local terms energy: -386.497677 where: bonds (distance) C4'-P energy: -77.684 bonds (distance) P-C4' energy: -90.442 flat angles C4'-P-C4' energy: -81.064 flat angles P-C4'-P energy: -49.053 tors. eta vs tors. theta energy: -88.254 Dist. restrs. and SS energy: 46.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -1030.986163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.986163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.634335 (E_RNA) where: Base-Base interactions energy: -719.859 where: short stacking energy: -303.284 Base-Backbone interact. energy: 1.485 local terms energy: -357.259932 where: bonds (distance) C4'-P energy: -52.454 bonds (distance) P-C4' energy: -73.719 flat angles C4'-P-C4' energy: -77.180 flat angles P-C4'-P energy: -66.136 tors. eta vs tors. theta energy: -87.771 Dist. restrs. and SS energy: 44.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1020.823569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.823569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.226622 (E_RNA) where: Base-Base interactions energy: -687.808 where: short stacking energy: -292.601 Base-Backbone interact. energy: 1.944 local terms energy: -379.362537 where: bonds (distance) C4'-P energy: -69.158 bonds (distance) P-C4' energy: -87.759 flat angles C4'-P-C4' energy: -91.300 flat angles P-C4'-P energy: -46.748 tors. eta vs tors. theta energy: -84.398 Dist. restrs. and SS energy: 44.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -954.469459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.469459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.222123 (E_RNA) where: Base-Base interactions energy: -692.659 where: short stacking energy: -267.033 Base-Backbone interact. energy: -3.107 local terms energy: -315.456573 where: bonds (distance) C4'-P energy: -62.918 bonds (distance) P-C4' energy: -74.467 flat angles C4'-P-C4' energy: -61.208 flat angles P-C4'-P energy: -39.536 tors. eta vs tors. theta energy: -77.327 Dist. restrs. and SS energy: 56.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -873.920426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.920426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.090380 (E_RNA) where: Base-Base interactions energy: -607.135 where: short stacking energy: -262.577 Base-Backbone interact. energy: -1.127 local terms energy: -317.828766 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -82.174 flat angles C4'-P-C4' energy: -81.546 flat angles P-C4'-P energy: -51.885 tors. eta vs tors. theta energy: -62.974 Dist. restrs. and SS energy: 52.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1392.661438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.661438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.348472 (E_RNA) where: Base-Base interactions energy: -979.743 where: short stacking energy: -405.054 Base-Backbone interact. energy: 1.351 local terms energy: -455.955984 where: bonds (distance) C4'-P energy: -96.002 bonds (distance) P-C4' energy: -84.325 flat angles C4'-P-C4' energy: -97.319 flat angles P-C4'-P energy: -61.531 tors. eta vs tors. theta energy: -116.778 Dist. restrs. and SS energy: 41.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1206.085748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.085748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.717092 (E_RNA) where: Base-Base interactions energy: -842.716 where: short stacking energy: -357.166 Base-Backbone interact. energy: -2.203 local terms energy: -403.798114 where: bonds (distance) C4'-P energy: -79.140 bonds (distance) P-C4' energy: -85.151 flat angles C4'-P-C4' energy: -98.019 flat angles P-C4'-P energy: -45.852 tors. eta vs tors. theta energy: -95.636 Dist. restrs. and SS energy: 42.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1206.725023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.725023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.650181 (E_RNA) where: Base-Base interactions energy: -812.257 where: short stacking energy: -353.574 Base-Backbone interact. energy: -1.891 local terms energy: -441.501619 where: bonds (distance) C4'-P energy: -89.890 bonds (distance) P-C4' energy: -88.140 flat angles C4'-P-C4' energy: -96.807 flat angles P-C4'-P energy: -62.994 tors. eta vs tors. theta energy: -103.671 Dist. restrs. and SS energy: 48.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1205.180105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.180105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.398773 (E_RNA) where: Base-Base interactions energy: -855.867 where: short stacking energy: -376.965 Base-Backbone interact. energy: -0.511 local terms energy: -389.020113 where: bonds (distance) C4'-P energy: -70.005 bonds (distance) P-C4' energy: -69.347 flat angles C4'-P-C4' energy: -88.680 flat angles P-C4'-P energy: -62.633 tors. eta vs tors. theta energy: -98.355 Dist. restrs. and SS energy: 40.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1205.790848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.790848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.675743 (E_RNA) where: Base-Base interactions energy: -843.788 where: short stacking energy: -338.967 Base-Backbone interact. energy: -1.976 local terms energy: -405.911387 where: bonds (distance) C4'-P energy: -67.773 bonds (distance) P-C4' energy: -87.172 flat angles C4'-P-C4' energy: -93.156 flat angles P-C4'-P energy: -56.372 tors. eta vs tors. theta energy: -101.438 Dist. restrs. and SS energy: 45.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1092.694635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.694635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.422368 (E_RNA) where: Base-Base interactions energy: -759.730 where: short stacking energy: -324.996 Base-Backbone interact. energy: -1.568 local terms energy: -374.124001 where: bonds (distance) C4'-P energy: -72.338 bonds (distance) P-C4' energy: -82.471 flat angles C4'-P-C4' energy: -85.586 flat angles P-C4'-P energy: -51.724 tors. eta vs tors. theta energy: -82.005 Dist. restrs. and SS energy: 42.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1051.072301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.072301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.834297 (E_RNA) where: Base-Base interactions energy: -730.119 where: short stacking energy: -304.547 Base-Backbone interact. energy: -0.122 local terms energy: -365.594290 where: bonds (distance) C4'-P energy: -75.046 bonds (distance) P-C4' energy: -82.623 flat angles C4'-P-C4' energy: -77.847 flat angles P-C4'-P energy: -51.906 tors. eta vs tors. theta energy: -78.173 Dist. restrs. and SS energy: 44.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -934.882736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.882736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.360054 (E_RNA) where: Base-Base interactions energy: -619.229 where: short stacking energy: -263.700 Base-Backbone interact. energy: 1.304 local terms energy: -369.434484 where: bonds (distance) C4'-P energy: -72.971 bonds (distance) P-C4' energy: -81.561 flat angles C4'-P-C4' energy: -87.847 flat angles P-C4'-P energy: -55.170 tors. eta vs tors. theta energy: -71.885 Dist. restrs. and SS energy: 52.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -1030.485792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.485792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.262645 (E_RNA) where: Base-Base interactions energy: -739.659 where: short stacking energy: -287.727 Base-Backbone interact. energy: -2.232 local terms energy: -340.371820 where: bonds (distance) C4'-P energy: -59.386 bonds (distance) P-C4' energy: -89.065 flat angles C4'-P-C4' energy: -71.437 flat angles P-C4'-P energy: -49.984 tors. eta vs tors. theta energy: -70.501 Dist. restrs. and SS energy: 51.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -900.758491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.758491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.468049 (E_RNA) where: Base-Base interactions energy: -679.713 where: short stacking energy: -276.842 Base-Backbone interact. energy: -1.103 local terms energy: -292.652136 where: bonds (distance) C4'-P energy: -75.094 bonds (distance) P-C4' energy: -68.697 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -61.360 Dist. restrs. and SS energy: 72.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1429.014581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.014581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.847849 (E_RNA) where: Base-Base interactions energy: -991.204 where: short stacking energy: -406.915 Base-Backbone interact. energy: -3.060 local terms energy: -476.583396 where: bonds (distance) C4'-P energy: -93.426 bonds (distance) P-C4' energy: -98.903 flat angles C4'-P-C4' energy: -101.666 flat angles P-C4'-P energy: -68.799 tors. eta vs tors. theta energy: -113.789 Dist. restrs. and SS energy: 41.833 (S_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: -1293.922998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.922998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.303025 (E_RNA) where: Base-Base interactions energy: -891.701 where: short stacking energy: -374.341 Base-Backbone interact. energy: -2.212 local terms energy: -446.389600 where: bonds (distance) C4'-P energy: -80.312 bonds (distance) P-C4' energy: -94.061 flat angles C4'-P-C4' energy: -100.180 flat angles P-C4'-P energy: -67.192 tors. eta vs tors. theta energy: -104.644 Dist. restrs. and SS energy: 46.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1232.063870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.063870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.979817 (E_RNA) where: Base-Base interactions energy: -839.085 where: short stacking energy: -354.961 Base-Backbone interact. energy: -4.224 local terms energy: -430.671253 where: bonds (distance) C4'-P energy: -81.438 bonds (distance) P-C4' energy: -85.489 flat angles C4'-P-C4' energy: -93.155 flat angles P-C4'-P energy: -73.029 tors. eta vs tors. theta energy: -97.560 Dist. restrs. and SS energy: 41.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1211.603055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.603055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.068993 (E_RNA) where: Base-Base interactions energy: -828.503 where: short stacking energy: -353.462 Base-Backbone interact. energy: 0.628 local terms energy: -427.193835 where: bonds (distance) C4'-P energy: -85.216 bonds (distance) P-C4' energy: -73.697 flat angles C4'-P-C4' energy: -105.321 flat angles P-C4'-P energy: -61.973 tors. eta vs tors. theta energy: -100.986 Dist. restrs. and SS energy: 43.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1149.488034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.488034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.748175 (E_RNA) where: Base-Base interactions energy: -800.063 where: short stacking energy: -330.616 Base-Backbone interact. energy: -1.427 local terms energy: -398.257540 where: bonds (distance) C4'-P energy: -75.899 bonds (distance) P-C4' energy: -88.465 flat angles C4'-P-C4' energy: -90.644 flat angles P-C4'-P energy: -51.692 tors. eta vs tors. theta energy: -91.558 Dist. restrs. and SS energy: 50.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1117.089274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.089274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.502519 (E_RNA) where: Base-Base interactions energy: -800.295 where: short stacking energy: -342.520 Base-Backbone interact. energy: -1.435 local terms energy: -364.772157 where: bonds (distance) C4'-P energy: -76.632 bonds (distance) P-C4' energy: -71.610 flat angles C4'-P-C4' energy: -65.109 flat angles P-C4'-P energy: -60.460 tors. eta vs tors. theta energy: -90.962 Dist. restrs. and SS energy: 49.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1037.209891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.209891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.083465 (E_RNA) where: Base-Base interactions energy: -727.000 where: short stacking energy: -300.601 Base-Backbone interact. energy: -1.215 local terms energy: -358.868934 where: bonds (distance) C4'-P energy: -83.601 bonds (distance) P-C4' energy: -64.284 flat angles C4'-P-C4' energy: -79.431 flat angles P-C4'-P energy: -42.312 tors. eta vs tors. theta energy: -89.241 Dist. restrs. and SS energy: 49.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1129.387696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.387696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.367737 (E_RNA) where: Base-Base interactions energy: -799.693 where: short stacking energy: -312.719 Base-Backbone interact. energy: 1.988 local terms energy: -377.662625 where: bonds (distance) C4'-P energy: -74.120 bonds (distance) P-C4' energy: -67.657 flat angles C4'-P-C4' energy: -90.457 flat angles P-C4'-P energy: -55.134 tors. eta vs tors. theta energy: -90.294 Dist. restrs. and SS energy: 45.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -901.285142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.285142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.535837 (E_RNA) where: Base-Base interactions energy: -631.143 where: short stacking energy: -267.908 Base-Backbone interact. energy: -0.123 local terms energy: -328.268960 where: bonds (distance) C4'-P energy: -70.905 bonds (distance) P-C4' energy: -79.930 flat angles C4'-P-C4' energy: -71.653 flat angles P-C4'-P energy: -47.368 tors. eta vs tors. theta energy: -58.413 Dist. restrs. and SS energy: 58.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -975.865566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.865566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.629010 (E_RNA) where: Base-Base interactions energy: -686.857 where: short stacking energy: -269.873 Base-Backbone interact. energy: -2.927 local terms energy: -345.844686 where: bonds (distance) C4'-P energy: -80.495 bonds (distance) P-C4' energy: -77.275 flat angles C4'-P-C4' energy: -76.637 flat angles P-C4'-P energy: -45.855 tors. eta vs tors. theta energy: -65.584 Dist. restrs. and SS energy: 59.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1432.151088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.151088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.342828 (E_RNA) where: Base-Base interactions energy: -991.029 where: short stacking energy: -422.860 Base-Backbone interact. energy: -0.866 local terms energy: -484.448045 where: bonds (distance) C4'-P energy: -88.053 bonds (distance) P-C4' energy: -95.476 flat angles C4'-P-C4' energy: -96.359 flat angles P-C4'-P energy: -77.197 tors. eta vs tors. theta energy: -127.363 Dist. restrs. and SS energy: 44.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1298.534474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.534474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.694744 (E_RNA) where: Base-Base interactions energy: -892.918 where: short stacking energy: -396.026 Base-Backbone interact. energy: -2.083 local terms energy: -455.694474 where: bonds (distance) C4'-P energy: -78.787 bonds (distance) P-C4' energy: -101.442 flat angles C4'-P-C4' energy: -97.337 flat angles P-C4'-P energy: -65.242 tors. eta vs tors. theta energy: -112.887 Dist. restrs. and SS energy: 52.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1209.782636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.782636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.443105 (E_RNA) where: Base-Base interactions energy: -837.963 where: short stacking energy: -347.250 Base-Backbone interact. energy: -3.196 local terms energy: -415.284569 where: bonds (distance) C4'-P energy: -88.682 bonds (distance) P-C4' energy: -88.633 flat angles C4'-P-C4' energy: -77.076 flat angles P-C4'-P energy: -69.320 tors. eta vs tors. theta energy: -91.574 Dist. restrs. and SS energy: 46.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1254.288280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.288280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.415493 (E_RNA) where: Base-Base interactions energy: -847.479 where: short stacking energy: -361.482 Base-Backbone interact. energy: -3.198 local terms energy: -450.738211 where: bonds (distance) C4'-P energy: -88.151 bonds (distance) P-C4' energy: -91.579 flat angles C4'-P-C4' energy: -97.748 flat angles P-C4'-P energy: -68.628 tors. eta vs tors. theta energy: -104.633 Dist. restrs. and SS energy: 47.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1145.491302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.491302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.342216 (E_RNA) where: Base-Base interactions energy: -788.867 where: short stacking energy: -313.610 Base-Backbone interact. energy: -1.710 local terms energy: -398.764570 where: bonds (distance) C4'-P energy: -75.337 bonds (distance) P-C4' energy: -85.941 flat angles C4'-P-C4' energy: -82.054 flat angles P-C4'-P energy: -54.774 tors. eta vs tors. theta energy: -100.659 Dist. restrs. and SS energy: 43.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1173.612480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.612480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.846459 (E_RNA) where: Base-Base interactions energy: -808.580 where: short stacking energy: -345.428 Base-Backbone interact. energy: -1.833 local terms energy: -410.433447 where: bonds (distance) C4'-P energy: -75.326 bonds (distance) P-C4' energy: -79.304 flat angles C4'-P-C4' energy: -91.265 flat angles P-C4'-P energy: -55.784 tors. eta vs tors. theta energy: -108.755 Dist. restrs. and SS energy: 47.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1206.230748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.230748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.447823 (E_RNA) where: Base-Base interactions energy: -872.197 where: short stacking energy: -360.477 Base-Backbone interact. energy: -0.750 local terms energy: -386.500411 where: bonds (distance) C4'-P energy: -75.856 bonds (distance) P-C4' energy: -73.560 flat angles C4'-P-C4' energy: -78.730 flat angles P-C4'-P energy: -52.289 tors. eta vs tors. theta energy: -106.066 Dist. restrs. and SS energy: 53.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -1028.938880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.938880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.662183 (E_RNA) where: Base-Base interactions energy: -720.557 where: short stacking energy: -287.077 Base-Backbone interact. energy: 1.202 local terms energy: -355.306755 where: bonds (distance) C4'-P energy: -73.878 bonds (distance) P-C4' energy: -76.861 flat angles C4'-P-C4' energy: -77.824 flat angles P-C4'-P energy: -52.998 tors. eta vs tors. theta energy: -73.745 Dist. restrs. and SS energy: 45.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -930.572111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.572111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.356995 (E_RNA) where: Base-Base interactions energy: -656.894 where: short stacking energy: -283.852 Base-Backbone interact. energy: 1.351 local terms energy: -333.814060 where: bonds (distance) C4'-P energy: -78.360 bonds (distance) P-C4' energy: -80.234 flat angles C4'-P-C4' energy: -76.491 flat angles P-C4'-P energy: -41.858 tors. eta vs tors. theta energy: -56.871 Dist. restrs. and SS energy: 58.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -966.527789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.527789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.248594 (E_RNA) where: Base-Base interactions energy: -679.725 where: short stacking energy: -274.059 Base-Backbone interact. energy: 0.051 local terms energy: -335.574060 where: bonds (distance) C4'-P energy: -63.389 bonds (distance) P-C4' energy: -70.690 flat angles C4'-P-C4' energy: -89.723 flat angles P-C4'-P energy: -48.509 tors. eta vs tors. theta energy: -63.263 Dist. restrs. and SS energy: 48.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1434.469211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.469211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.938854 (E_RNA) where: Base-Base interactions energy: -1008.336 where: short stacking energy: -419.456 Base-Backbone interact. energy: -0.852 local terms energy: -465.751386 where: bonds (distance) C4'-P energy: -89.478 bonds (distance) P-C4' energy: -88.175 flat angles C4'-P-C4' energy: -95.590 flat angles P-C4'-P energy: -63.684 tors. eta vs tors. theta energy: -128.824 Dist. restrs. and SS energy: 40.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1285.196344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.196344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.919313 (E_RNA) where: Base-Base interactions energy: -881.709 where: short stacking energy: -367.610 Base-Backbone interact. energy: -2.109 local terms energy: -446.101893 where: bonds (distance) C4'-P energy: -86.953 bonds (distance) P-C4' energy: -93.630 flat angles C4'-P-C4' energy: -85.729 flat angles P-C4'-P energy: -66.557 tors. eta vs tors. theta energy: -113.233 Dist. restrs. and SS energy: 44.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1232.992188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.992188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.816662 (E_RNA) where: Base-Base interactions energy: -862.616 where: short stacking energy: -351.092 Base-Backbone interact. energy: 2.060 local terms energy: -420.260148 where: bonds (distance) C4'-P energy: -83.502 bonds (distance) P-C4' energy: -87.340 flat angles C4'-P-C4' energy: -93.255 flat angles P-C4'-P energy: -55.709 tors. eta vs tors. theta energy: -100.455 Dist. restrs. and SS energy: 47.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1237.241680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.241680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.763850 (E_RNA) where: Base-Base interactions energy: -863.835 where: short stacking energy: -364.992 Base-Backbone interact. energy: -0.196 local terms energy: -426.733170 where: bonds (distance) C4'-P energy: -82.822 bonds (distance) P-C4' energy: -87.121 flat angles C4'-P-C4' energy: -96.320 flat angles P-C4'-P energy: -61.190 tors. eta vs tors. theta energy: -99.280 Dist. restrs. and SS energy: 53.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1105.922379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.922379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.155638 (E_RNA) where: Base-Base interactions energy: -786.981 where: short stacking energy: -340.400 Base-Backbone interact. energy: -3.172 local terms energy: -374.002755 where: bonds (distance) C4'-P energy: -73.117 bonds (distance) P-C4' energy: -75.771 flat angles C4'-P-C4' energy: -86.971 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -102.442 Dist. restrs. and SS energy: 58.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1236.487948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.487948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.291000 (E_RNA) where: Base-Base interactions energy: -881.914 where: short stacking energy: -352.391 Base-Backbone interact. energy: -1.188 local terms energy: -400.188477 where: bonds (distance) C4'-P energy: -72.821 bonds (distance) P-C4' energy: -74.589 flat angles C4'-P-C4' energy: -79.855 flat angles P-C4'-P energy: -63.916 tors. eta vs tors. theta energy: -109.008 Dist. restrs. and SS energy: 46.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1153.825459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.825459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.735757 (E_RNA) where: Base-Base interactions energy: -824.053 where: short stacking energy: -366.927 Base-Backbone interact. energy: -1.972 local terms energy: -379.711234 where: bonds (distance) C4'-P energy: -62.716 bonds (distance) P-C4' energy: -62.399 flat angles C4'-P-C4' energy: -89.915 flat angles P-C4'-P energy: -51.407 tors. eta vs tors. theta energy: -113.274 Dist. restrs. and SS energy: 51.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1033.141057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.141057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.894709 (E_RNA) where: Base-Base interactions energy: -745.041 where: short stacking energy: -298.827 Base-Backbone interact. energy: -0.302 local terms energy: -335.551196 where: bonds (distance) C4'-P energy: -70.918 bonds (distance) P-C4' energy: -59.148 flat angles C4'-P-C4' energy: -76.845 flat angles P-C4'-P energy: -51.867 tors. eta vs tors. theta energy: -76.773 Dist. restrs. and SS energy: 47.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -934.820647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.820647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.248950 (E_RNA) where: Base-Base interactions energy: -659.782 where: short stacking energy: -256.852 Base-Backbone interact. energy: -0.864 local terms energy: -330.603048 where: bonds (distance) C4'-P energy: -73.979 bonds (distance) P-C4' energy: -92.661 flat angles C4'-P-C4' energy: -52.397 flat angles P-C4'-P energy: -48.595 tors. eta vs tors. theta energy: -62.972 Dist. restrs. and SS energy: 56.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -901.486699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.486699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.792718 (E_RNA) where: Base-Base interactions energy: -642.120 where: short stacking energy: -271.238 Base-Backbone interact. energy: -2.440 local terms energy: -306.232742 where: bonds (distance) C4'-P energy: -59.449 bonds (distance) P-C4' energy: -62.249 flat angles C4'-P-C4' energy: -79.191 flat angles P-C4'-P energy: -42.107 tors. eta vs tors. theta energy: -63.238 Dist. restrs. and SS energy: 49.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1448.595895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.595895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.587938 (E_RNA) where: Base-Base interactions energy: -1011.190 where: short stacking energy: -440.074 Base-Backbone interact. energy: -0.512 local terms energy: -477.886559 where: bonds (distance) C4'-P energy: -90.667 bonds (distance) P-C4' energy: -97.677 flat angles C4'-P-C4' energy: -99.591 flat angles P-C4'-P energy: -58.826 tors. eta vs tors. theta energy: -131.126 Dist. restrs. and SS energy: 40.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1322.621523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.621523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.830533 (E_RNA) where: Base-Base interactions energy: -903.095 where: short stacking energy: -384.792 Base-Backbone interact. energy: -3.821 local terms energy: -469.914194 where: bonds (distance) C4'-P energy: -85.049 bonds (distance) P-C4' energy: -88.555 flat angles C4'-P-C4' energy: -106.880 flat angles P-C4'-P energy: -78.641 tors. eta vs tors. theta energy: -110.790 Dist. restrs. and SS energy: 54.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1275.572915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.572915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.290403 (E_RNA) where: Base-Base interactions energy: -884.487 where: short stacking energy: -377.737 Base-Backbone interact. energy: -1.967 local terms energy: -449.836145 where: bonds (distance) C4'-P energy: -85.014 bonds (distance) P-C4' energy: -89.980 flat angles C4'-P-C4' energy: -96.215 flat angles P-C4'-P energy: -67.371 tors. eta vs tors. theta energy: -111.255 Dist. restrs. and SS energy: 60.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1249.235842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.235842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.547432 (E_RNA) where: Base-Base interactions energy: -859.060 where: short stacking energy: -386.204 Base-Backbone interact. energy: -2.544 local terms energy: -434.943249 where: bonds (distance) C4'-P energy: -82.356 bonds (distance) P-C4' energy: -84.978 flat angles C4'-P-C4' energy: -98.812 flat angles P-C4'-P energy: -65.018 tors. eta vs tors. theta energy: -103.778 Dist. restrs. and SS energy: 47.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1305.491509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.491509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.479623 (E_RNA) where: Base-Base interactions energy: -918.704 where: short stacking energy: -394.744 Base-Backbone interact. energy: -0.975 local terms energy: -431.799908 where: bonds (distance) C4'-P energy: -61.147 bonds (distance) P-C4' energy: -84.655 flat angles C4'-P-C4' energy: -102.692 flat angles P-C4'-P energy: -58.096 tors. eta vs tors. theta energy: -125.210 Dist. restrs. and SS energy: 45.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1088.217462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.217462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.471902 (E_RNA) where: Base-Base interactions energy: -780.613 where: short stacking energy: -330.418 Base-Backbone interact. energy: -1.154 local terms energy: -355.705585 where: bonds (distance) C4'-P energy: -77.526 bonds (distance) P-C4' energy: -64.664 flat angles C4'-P-C4' energy: -76.876 flat angles P-C4'-P energy: -46.066 tors. eta vs tors. theta energy: -90.574 Dist. restrs. and SS energy: 49.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1121.730975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.730975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.724199 (E_RNA) where: Base-Base interactions energy: -794.632 where: short stacking energy: -334.745 Base-Backbone interact. energy: -2.100 local terms energy: -368.992519 where: bonds (distance) C4'-P energy: -62.347 bonds (distance) P-C4' energy: -76.495 flat angles C4'-P-C4' energy: -82.475 flat angles P-C4'-P energy: -51.382 tors. eta vs tors. theta energy: -96.294 Dist. restrs. and SS energy: 43.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1163.299833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.299833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.064565 (E_RNA) where: Base-Base interactions energy: -820.799 where: short stacking energy: -339.549 Base-Backbone interact. energy: -2.186 local terms energy: -396.079461 where: bonds (distance) C4'-P energy: -82.063 bonds (distance) P-C4' energy: -78.374 flat angles C4'-P-C4' energy: -86.477 flat angles P-C4'-P energy: -57.360 tors. eta vs tors. theta energy: -91.804 Dist. restrs. and SS energy: 55.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -943.500244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.500244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.457490 (E_RNA) where: Base-Base interactions energy: -662.206 where: short stacking energy: -258.290 Base-Backbone interact. energy: -3.130 local terms energy: -331.120709 where: bonds (distance) C4'-P energy: -70.903 bonds (distance) P-C4' energy: -75.653 flat angles C4'-P-C4' energy: -75.225 flat angles P-C4'-P energy: -40.543 tors. eta vs tors. theta energy: -68.797 Dist. restrs. and SS energy: 52.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -904.901700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.901700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.858987 (E_RNA) where: Base-Base interactions energy: -628.777 where: short stacking energy: -270.101 Base-Backbone interact. energy: -1.142 local terms energy: -327.939818 where: bonds (distance) C4'-P energy: -56.840 bonds (distance) P-C4' energy: -72.576 flat angles C4'-P-C4' energy: -86.131 flat angles P-C4'-P energy: -44.969 tors. eta vs tors. theta energy: -67.423 Dist. restrs. and SS energy: 52.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1441.491042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.491042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.097418 (E_RNA) where: Base-Base interactions energy: -1008.482 where: short stacking energy: -424.648 Base-Backbone interact. energy: -0.372 local terms energy: -473.243262 where: bonds (distance) C4'-P energy: -83.696 bonds (distance) P-C4' energy: -87.418 flat angles C4'-P-C4' energy: -111.335 flat angles P-C4'-P energy: -61.205 tors. eta vs tors. theta energy: -129.589 Dist. restrs. and SS energy: 40.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1313.820615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.820615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.146296 (E_RNA) where: Base-Base interactions energy: -902.106 where: short stacking energy: -401.367 Base-Backbone interact. energy: -0.808 local terms energy: -460.232843 where: bonds (distance) C4'-P energy: -91.023 bonds (distance) P-C4' energy: -87.645 flat angles C4'-P-C4' energy: -103.976 flat angles P-C4'-P energy: -69.625 tors. eta vs tors. theta energy: -107.964 Dist. restrs. and SS energy: 49.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1286.194167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.194167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.950016 (E_RNA) where: Base-Base interactions energy: -907.675 where: short stacking energy: -385.892 Base-Backbone interact. energy: -0.389 local terms energy: -426.886156 where: bonds (distance) C4'-P energy: -85.164 bonds (distance) P-C4' energy: -83.484 flat angles C4'-P-C4' energy: -80.036 flat angles P-C4'-P energy: -63.940 tors. eta vs tors. theta energy: -114.263 Dist. restrs. and SS energy: 48.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1350.622789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.622789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.044191 (E_RNA) where: Base-Base interactions energy: -937.024 where: short stacking energy: -380.652 Base-Backbone interact. energy: 1.253 local terms energy: -453.272987 where: bonds (distance) C4'-P energy: -96.617 bonds (distance) P-C4' energy: -91.551 flat angles C4'-P-C4' energy: -89.332 flat angles P-C4'-P energy: -61.984 tors. eta vs tors. theta energy: -113.789 Dist. restrs. and SS energy: 38.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1228.285118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.285118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.196738 (E_RNA) where: Base-Base interactions energy: -874.682 where: short stacking energy: -359.542 Base-Backbone interact. energy: -0.012 local terms energy: -395.503687 where: bonds (distance) C4'-P energy: -73.831 bonds (distance) P-C4' energy: -82.128 flat angles C4'-P-C4' energy: -92.606 flat angles P-C4'-P energy: -48.171 tors. eta vs tors. theta energy: -98.768 Dist. restrs. and SS energy: 41.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1123.343967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.343967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.658999 (E_RNA) where: Base-Base interactions energy: -811.621 where: short stacking energy: -311.026 Base-Backbone interact. energy: -0.461 local terms energy: -356.576731 where: bonds (distance) C4'-P energy: -66.083 bonds (distance) P-C4' energy: -69.032 flat angles C4'-P-C4' energy: -79.578 flat angles P-C4'-P energy: -63.474 tors. eta vs tors. theta energy: -78.410 Dist. restrs. and SS energy: 45.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1144.384932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.384932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.711959 (E_RNA) where: Base-Base interactions energy: -783.351 where: short stacking energy: -329.631 Base-Backbone interact. energy: -2.061 local terms energy: -401.299760 where: bonds (distance) C4'-P energy: -84.969 bonds (distance) P-C4' energy: -72.917 flat angles C4'-P-C4' energy: -94.577 flat angles P-C4'-P energy: -48.565 tors. eta vs tors. theta energy: -100.272 Dist. restrs. and SS energy: 42.327 (S_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: 15 Temperature: 1.250000 Total energy: -1135.561839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.561839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.446295 (E_RNA) where: Base-Base interactions energy: -827.263 where: short stacking energy: -342.019 Base-Backbone interact. energy: -0.973 local terms energy: -358.210685 where: bonds (distance) C4'-P energy: -74.610 bonds (distance) P-C4' energy: -79.266 flat angles C4'-P-C4' energy: -75.790 flat angles P-C4'-P energy: -42.687 tors. eta vs tors. theta energy: -85.858 Dist. restrs. and SS energy: 50.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -977.833440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.833440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.262388 (E_RNA) where: Base-Base interactions energy: -686.021 where: short stacking energy: -276.642 Base-Backbone interact. energy: 2.254 local terms energy: -347.495005 where: bonds (distance) C4'-P energy: -72.568 bonds (distance) P-C4' energy: -78.614 flat angles C4'-P-C4' energy: -65.048 flat angles P-C4'-P energy: -53.691 tors. eta vs tors. theta energy: -77.575 Dist. restrs. and SS energy: 53.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -978.550250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.550250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.792417 (E_RNA) where: Base-Base interactions energy: -698.317 where: short stacking energy: -314.558 Base-Backbone interact. energy: 2.087 local terms energy: -337.562107 where: bonds (distance) C4'-P energy: -67.358 bonds (distance) P-C4' energy: -64.702 flat angles C4'-P-C4' energy: -81.987 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -84.766 Dist. restrs. and SS energy: 55.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1443.593729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.593729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.630290 (E_RNA) where: Base-Base interactions energy: -997.727 where: short stacking energy: -425.095 Base-Backbone interact. energy: -2.328 local terms energy: -488.575091 where: bonds (distance) C4'-P energy: -93.905 bonds (distance) P-C4' energy: -92.672 flat angles C4'-P-C4' energy: -101.653 flat angles P-C4'-P energy: -77.020 tors. eta vs tors. theta energy: -123.325 Dist. restrs. and SS energy: 45.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1370.070467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.070467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.819728 (E_RNA) where: Base-Base interactions energy: -945.574 where: short stacking energy: -419.048 Base-Backbone interact. energy: -3.224 local terms energy: -473.021490 where: bonds (distance) C4'-P energy: -83.236 bonds (distance) P-C4' energy: -88.805 flat angles C4'-P-C4' energy: -102.955 flat angles P-C4'-P energy: -67.486 tors. eta vs tors. theta energy: -130.540 Dist. restrs. and SS energy: 51.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1418.263836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.263836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.086625 (E_RNA) where: Base-Base interactions energy: -993.726 where: short stacking energy: -437.951 Base-Backbone interact. energy: -1.723 local terms energy: -463.637361 where: bonds (distance) C4'-P energy: -82.545 bonds (distance) P-C4' energy: -79.859 flat angles C4'-P-C4' energy: -97.393 flat angles P-C4'-P energy: -66.413 tors. eta vs tors. theta energy: -137.427 Dist. restrs. and SS energy: 40.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1204.290660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.290660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.459774 (E_RNA) where: Base-Base interactions energy: -872.185 where: short stacking energy: -344.717 Base-Backbone interact. energy: 0.918 local terms energy: -386.192782 where: bonds (distance) C4'-P energy: -75.125 bonds (distance) P-C4' energy: -84.147 flat angles C4'-P-C4' energy: -78.561 flat angles P-C4'-P energy: -56.470 tors. eta vs tors. theta energy: -91.890 Dist. restrs. and SS energy: 53.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1266.236647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.236647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.631217 (E_RNA) where: Base-Base interactions energy: -884.047 where: short stacking energy: -385.314 Base-Backbone interact. energy: -0.371 local terms energy: -428.213801 where: bonds (distance) C4'-P energy: -74.981 bonds (distance) P-C4' energy: -76.240 flat angles C4'-P-C4' energy: -105.041 flat angles P-C4'-P energy: -59.175 tors. eta vs tors. theta energy: -112.777 Dist. restrs. and SS energy: 46.395 (S_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: -1135.226613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.226613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.359053 (E_RNA) where: Base-Base interactions energy: -796.343 where: short stacking energy: -318.054 Base-Backbone interact. energy: 0.159 local terms energy: -390.175557 where: bonds (distance) C4'-P energy: -78.393 bonds (distance) P-C4' energy: -84.495 flat angles C4'-P-C4' energy: -82.218 flat angles P-C4'-P energy: -57.726 tors. eta vs tors. theta energy: -87.344 Dist. restrs. and SS energy: 51.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1172.317724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.317724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.119211 (E_RNA) where: Base-Base interactions energy: -826.120 where: short stacking energy: -343.997 Base-Backbone interact. energy: 5.951 local terms energy: -398.949941 where: bonds (distance) C4'-P energy: -65.389 bonds (distance) P-C4' energy: -97.055 flat angles C4'-P-C4' energy: -89.020 flat angles P-C4'-P energy: -53.647 tors. eta vs tors. theta energy: -93.839 Dist. restrs. and SS energy: 46.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1106.273956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.273956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.696713 (E_RNA) where: Base-Base interactions energy: -789.734 where: short stacking energy: -334.470 Base-Backbone interact. energy: -0.941 local terms energy: -370.021585 where: bonds (distance) C4'-P energy: -66.344 bonds (distance) P-C4' energy: -76.493 flat angles C4'-P-C4' energy: -89.032 flat angles P-C4'-P energy: -41.879 tors. eta vs tors. theta energy: -96.273 Dist. restrs. and SS energy: 54.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1045.288710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.288710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.109996 (E_RNA) where: Base-Base interactions energy: -749.886 where: short stacking energy: -316.179 Base-Backbone interact. energy: 0.430 local terms energy: -355.654962 where: bonds (distance) C4'-P energy: -59.397 bonds (distance) P-C4' energy: -62.315 flat angles C4'-P-C4' energy: -87.139 flat angles P-C4'-P energy: -47.586 tors. eta vs tors. theta energy: -99.219 Dist. restrs. and SS energy: 59.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -878.897484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.897484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.699132 (E_RNA) where: Base-Base interactions energy: -606.320 where: short stacking energy: -248.499 Base-Backbone interact. energy: 5.184 local terms energy: -324.563028 where: bonds (distance) C4'-P energy: -63.799 bonds (distance) P-C4' energy: -70.680 flat angles C4'-P-C4' energy: -68.440 flat angles P-C4'-P energy: -48.120 tors. eta vs tors. theta energy: -73.525 Dist. restrs. and SS energy: 46.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1432.312084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.312084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.064069 (E_RNA) where: Base-Base interactions energy: -1000.040 where: short stacking energy: -434.070 Base-Backbone interact. energy: -3.877 local terms energy: -471.147482 where: bonds (distance) C4'-P energy: -92.889 bonds (distance) P-C4' energy: -81.312 flat angles C4'-P-C4' energy: -98.531 flat angles P-C4'-P energy: -61.437 tors. eta vs tors. theta energy: -136.978 Dist. restrs. and SS energy: 42.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1450.554740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.554740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.038184 (E_RNA) where: Base-Base interactions energy: -1026.622 where: short stacking energy: -431.865 Base-Backbone interact. energy: -0.896 local terms energy: -466.520368 where: bonds (distance) C4'-P energy: -85.166 bonds (distance) P-C4' energy: -83.258 flat angles C4'-P-C4' energy: -102.209 flat angles P-C4'-P energy: -64.105 tors. eta vs tors. theta energy: -131.782 Dist. restrs. and SS energy: 43.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1314.259684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.259684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.108705 (E_RNA) where: Base-Base interactions energy: -914.225 where: short stacking energy: -377.148 Base-Backbone interact. energy: 3.031 local terms energy: -450.915495 where: bonds (distance) C4'-P energy: -89.134 bonds (distance) P-C4' energy: -91.568 flat angles C4'-P-C4' energy: -92.304 flat angles P-C4'-P energy: -67.462 tors. eta vs tors. theta energy: -110.447 Dist. restrs. and SS energy: 47.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1302.072982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.072982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.931721 (E_RNA) where: Base-Base interactions energy: -917.894 where: short stacking energy: -393.669 Base-Backbone interact. energy: -2.981 local terms energy: -430.056418 where: bonds (distance) C4'-P energy: -79.997 bonds (distance) P-C4' energy: -87.020 flat angles C4'-P-C4' energy: -96.794 flat angles P-C4'-P energy: -48.551 tors. eta vs tors. theta energy: -117.694 Dist. restrs. and SS energy: 48.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1207.073983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.073983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.533255 (E_RNA) where: Base-Base interactions energy: -866.082 where: short stacking energy: -359.612 Base-Backbone interact. energy: 1.476 local terms energy: -395.926380 where: bonds (distance) C4'-P energy: -71.645 bonds (distance) P-C4' energy: -82.970 flat angles C4'-P-C4' energy: -79.023 flat angles P-C4'-P energy: -56.643 tors. eta vs tors. theta energy: -105.645 Dist. restrs. and SS energy: 53.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1207.234381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.234381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.569864 (E_RNA) where: Base-Base interactions energy: -863.471 where: short stacking energy: -356.915 Base-Backbone interact. energy: 0.698 local terms energy: -391.797118 where: bonds (distance) C4'-P energy: -91.446 bonds (distance) P-C4' energy: -65.735 flat angles C4'-P-C4' energy: -87.679 flat angles P-C4'-P energy: -61.641 tors. eta vs tors. theta energy: -85.295 Dist. restrs. and SS energy: 47.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1118.709898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.709898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.616432 (E_RNA) where: Base-Base interactions energy: -781.022 where: short stacking energy: -329.535 Base-Backbone interact. energy: -0.412 local terms energy: -386.182641 where: bonds (distance) C4'-P energy: -60.560 bonds (distance) P-C4' energy: -85.217 flat angles C4'-P-C4' energy: -81.175 flat angles P-C4'-P energy: -58.851 tors. eta vs tors. theta energy: -100.380 Dist. restrs. and SS energy: 48.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1129.668075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.668075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.973239 (E_RNA) where: Base-Base interactions energy: -777.843 where: short stacking energy: -324.685 Base-Backbone interact. energy: 0.253 local terms energy: -404.383262 where: bonds (distance) C4'-P energy: -84.953 bonds (distance) P-C4' energy: -84.150 flat angles C4'-P-C4' energy: -86.027 flat angles P-C4'-P energy: -59.170 tors. eta vs tors. theta energy: -90.084 Dist. restrs. and SS energy: 52.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -1032.601875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.601875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.899719 (E_RNA) where: Base-Base interactions energy: -746.698 where: short stacking energy: -284.256 Base-Backbone interact. energy: 0.518 local terms energy: -337.719847 where: bonds (distance) C4'-P energy: -71.258 bonds (distance) P-C4' energy: -63.540 flat angles C4'-P-C4' energy: -67.853 flat angles P-C4'-P energy: -49.270 tors. eta vs tors. theta energy: -85.798 Dist. restrs. and SS energy: 51.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -931.099198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.099198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.240253 (E_RNA) where: Base-Base interactions energy: -660.432 where: short stacking energy: -295.652 Base-Backbone interact. energy: -1.351 local terms energy: -316.457678 where: bonds (distance) C4'-P energy: -68.779 bonds (distance) P-C4' energy: -67.277 flat angles C4'-P-C4' energy: -74.145 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -66.802 Dist. restrs. and SS energy: 47.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1491.342462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.342462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.041296 (E_RNA) where: Base-Base interactions energy: -1050.509 where: short stacking energy: -451.666 Base-Backbone interact. energy: -2.357 local terms energy: -486.175734 where: bonds (distance) C4'-P energy: -96.527 bonds (distance) P-C4' energy: -86.987 flat angles C4'-P-C4' energy: -98.424 flat angles P-C4'-P energy: -63.250 tors. eta vs tors. theta energy: -140.987 Dist. restrs. and SS energy: 47.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1398.859994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.859994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.304166 (E_RNA) where: Base-Base interactions energy: -969.775 where: short stacking energy: -417.741 Base-Backbone interact. energy: 0.708 local terms energy: -468.237372 where: bonds (distance) C4'-P energy: -93.003 bonds (distance) P-C4' energy: -101.664 flat angles C4'-P-C4' energy: -94.349 flat angles P-C4'-P energy: -59.244 tors. eta vs tors. theta energy: -119.977 Dist. restrs. and SS energy: 38.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1343.147704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.147704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.589806 (E_RNA) where: Base-Base interactions energy: -947.246 where: short stacking energy: -401.569 Base-Backbone interact. energy: -1.308 local terms energy: -443.035944 where: bonds (distance) C4'-P energy: -74.422 bonds (distance) P-C4' energy: -83.355 flat angles C4'-P-C4' energy: -96.319 flat angles P-C4'-P energy: -71.681 tors. eta vs tors. theta energy: -117.259 Dist. restrs. and SS energy: 48.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1285.266847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.266847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.989910 (E_RNA) where: Base-Base interactions energy: -883.645 where: short stacking energy: -368.271 Base-Backbone interact. energy: -0.034 local terms energy: -447.311008 where: bonds (distance) C4'-P energy: -78.781 bonds (distance) P-C4' energy: -96.073 flat angles C4'-P-C4' energy: -96.103 flat angles P-C4'-P energy: -60.864 tors. eta vs tors. theta energy: -115.491 Dist. restrs. and SS energy: 45.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1186.291280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.291280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.527646 (E_RNA) where: Base-Base interactions energy: -842.276 where: short stacking energy: -363.295 Base-Backbone interact. energy: 1.405 local terms energy: -394.657097 where: bonds (distance) C4'-P energy: -86.630 bonds (distance) P-C4' energy: -78.252 flat angles C4'-P-C4' energy: -74.801 flat angles P-C4'-P energy: -55.595 tors. eta vs tors. theta energy: -99.379 Dist. restrs. and SS energy: 49.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1201.083663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.083663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.845179 (E_RNA) where: Base-Base interactions energy: -851.383 where: short stacking energy: -358.072 Base-Backbone interact. energy: -0.313 local terms energy: -402.149216 where: bonds (distance) C4'-P energy: -72.811 bonds (distance) P-C4' energy: -86.188 flat angles C4'-P-C4' energy: -90.330 flat angles P-C4'-P energy: -57.065 tors. eta vs tors. theta energy: -95.755 Dist. restrs. and SS energy: 52.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1119.955366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.955366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.117653 (E_RNA) where: Base-Base interactions energy: -785.968 where: short stacking energy: -328.339 Base-Backbone interact. energy: -0.096 local terms energy: -379.053701 where: bonds (distance) C4'-P energy: -68.237 bonds (distance) P-C4' energy: -79.372 flat angles C4'-P-C4' energy: -80.345 flat angles P-C4'-P energy: -66.902 tors. eta vs tors. theta energy: -84.198 Dist. restrs. and SS energy: 45.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1041.061551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.061551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.349585 (E_RNA) where: Base-Base interactions energy: -740.761 where: short stacking energy: -316.583 Base-Backbone interact. energy: -0.614 local terms energy: -359.974676 where: bonds (distance) C4'-P energy: -80.265 bonds (distance) P-C4' energy: -73.302 flat angles C4'-P-C4' energy: -85.658 flat angles P-C4'-P energy: -38.627 tors. eta vs tors. theta energy: -82.123 Dist. restrs. and SS energy: 60.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -1018.900548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.900548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.297043 (E_RNA) where: Base-Base interactions energy: -718.234 where: short stacking energy: -281.172 Base-Backbone interact. energy: 1.283 local terms energy: -359.346319 where: bonds (distance) C4'-P energy: -72.085 bonds (distance) P-C4' energy: -88.297 flat angles C4'-P-C4' energy: -76.593 flat angles P-C4'-P energy: -42.628 tors. eta vs tors. theta energy: -79.743 Dist. restrs. and SS energy: 57.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -922.697800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.697800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.797371 (E_RNA) where: Base-Base interactions energy: -635.225 where: short stacking energy: -262.920 Base-Backbone interact. energy: -3.883 local terms energy: -329.689771 where: bonds (distance) C4'-P energy: -60.655 bonds (distance) P-C4' energy: -84.762 flat angles C4'-P-C4' energy: -64.963 flat angles P-C4'-P energy: -47.136 tors. eta vs tors. theta energy: -72.174 Dist. restrs. and SS energy: 46.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1507.009654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.009654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.187419 (E_RNA) where: Base-Base interactions energy: -1054.608 where: short stacking energy: -460.960 Base-Backbone interact. energy: -1.192 local terms energy: -493.387574 where: bonds (distance) C4'-P energy: -91.151 bonds (distance) P-C4' energy: -78.091 flat angles C4'-P-C4' energy: -106.475 flat angles P-C4'-P energy: -72.678 tors. eta vs tors. theta energy: -144.992 Dist. restrs. and SS energy: 42.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1418.440858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.440858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.192843 (E_RNA) where: Base-Base interactions energy: -984.127 where: short stacking energy: -417.751 Base-Backbone interact. energy: -2.238 local terms energy: -478.828264 where: bonds (distance) C4'-P energy: -87.315 bonds (distance) P-C4' energy: -88.299 flat angles C4'-P-C4' energy: -108.753 flat angles P-C4'-P energy: -61.286 tors. eta vs tors. theta energy: -133.174 Dist. restrs. and SS energy: 46.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1331.586798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.586798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.780178 (E_RNA) where: Base-Base interactions energy: -934.352 where: short stacking energy: -406.049 Base-Backbone interact. energy: -3.824 local terms energy: -441.604019 where: bonds (distance) C4'-P energy: -90.609 bonds (distance) P-C4' energy: -72.619 flat angles C4'-P-C4' energy: -92.423 flat angles P-C4'-P energy: -63.694 tors. eta vs tors. theta energy: -122.260 Dist. restrs. and SS energy: 48.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1283.569142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.569142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.592943 (E_RNA) where: Base-Base interactions energy: -904.744 where: short stacking energy: -395.150 Base-Backbone interact. energy: 0.114 local terms energy: -422.963723 where: bonds (distance) C4'-P energy: -79.473 bonds (distance) P-C4' energy: -81.417 flat angles C4'-P-C4' energy: -87.033 flat angles P-C4'-P energy: -60.178 tors. eta vs tors. theta energy: -114.862 Dist. restrs. and SS energy: 44.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1212.488634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.488634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.823747 (E_RNA) where: Base-Base interactions energy: -878.254 where: short stacking energy: -365.692 Base-Backbone interact. energy: 1.388 local terms energy: -381.957658 where: bonds (distance) C4'-P energy: -72.128 bonds (distance) P-C4' energy: -70.420 flat angles C4'-P-C4' energy: -85.521 flat angles P-C4'-P energy: -51.784 tors. eta vs tors. theta energy: -102.104 Dist. restrs. and SS energy: 46.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1188.462439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.462439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.296002 (E_RNA) where: Base-Base interactions energy: -836.091 where: short stacking energy: -340.533 Base-Backbone interact. energy: -3.107 local terms energy: -401.097721 where: bonds (distance) C4'-P energy: -73.692 bonds (distance) P-C4' energy: -87.919 flat angles C4'-P-C4' energy: -89.530 flat angles P-C4'-P energy: -54.471 tors. eta vs tors. theta energy: -95.485 Dist. restrs. and SS energy: 51.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1125.270758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.270758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.005933 (E_RNA) where: Base-Base interactions energy: -802.002 where: short stacking energy: -321.773 Base-Backbone interact. energy: 0.410 local terms energy: -368.414228 where: bonds (distance) C4'-P energy: -90.462 bonds (distance) P-C4' energy: -74.242 flat angles C4'-P-C4' energy: -79.887 flat angles P-C4'-P energy: -48.913 tors. eta vs tors. theta energy: -74.910 Dist. restrs. and SS energy: 44.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1060.154020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.154020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.885864 (E_RNA) where: Base-Base interactions energy: -729.934 where: short stacking energy: -302.763 Base-Backbone interact. energy: 2.150 local terms energy: -384.102390 where: bonds (distance) C4'-P energy: -72.874 bonds (distance) P-C4' energy: -80.119 flat angles C4'-P-C4' energy: -95.863 flat angles P-C4'-P energy: -50.585 tors. eta vs tors. theta energy: -84.661 Dist. restrs. and SS energy: 51.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -1054.615650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.615650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.589592 (E_RNA) where: Base-Base interactions energy: -776.041 where: short stacking energy: -324.268 Base-Backbone interact. energy: -0.466 local terms energy: -342.082831 where: bonds (distance) C4'-P energy: -66.975 bonds (distance) P-C4' energy: -81.179 flat angles C4'-P-C4' energy: -78.340 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -83.973 Dist. restrs. and SS energy: 63.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -996.551250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.551250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.086940 (E_RNA) where: Base-Base interactions energy: -736.757 where: short stacking energy: -283.164 Base-Backbone interact. energy: -1.472 local terms energy: -301.857582 where: bonds (distance) C4'-P energy: -57.001 bonds (distance) P-C4' energy: -73.212 flat angles C4'-P-C4' energy: -58.407 flat angles P-C4'-P energy: -44.807 tors. eta vs tors. theta energy: -68.431 Dist. restrs. and SS energy: 43.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1494.263082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.263082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.861257 (E_RNA) where: Base-Base interactions energy: -1022.293 where: short stacking energy: -438.243 Base-Backbone interact. energy: 1.528 local terms energy: -515.096042 where: bonds (distance) C4'-P energy: -93.972 bonds (distance) P-C4' energy: -96.061 flat angles C4'-P-C4' energy: -109.506 flat angles P-C4'-P energy: -69.243 tors. eta vs tors. theta energy: -146.313 Dist. restrs. and SS energy: 41.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1403.016419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.016419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.237027 (E_RNA) where: Base-Base interactions energy: -988.523 where: short stacking energy: -443.523 Base-Backbone interact. energy: -0.375 local terms energy: -459.339064 where: bonds (distance) C4'-P energy: -85.549 bonds (distance) P-C4' energy: -87.358 flat angles C4'-P-C4' energy: -92.623 flat angles P-C4'-P energy: -66.275 tors. eta vs tors. theta energy: -127.534 Dist. restrs. and SS energy: 45.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1314.679636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.679636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.427666 (E_RNA) where: Base-Base interactions energy: -918.043 where: short stacking energy: -385.431 Base-Backbone interact. energy: -3.761 local terms energy: -443.623787 where: bonds (distance) C4'-P energy: -91.293 bonds (distance) P-C4' energy: -81.300 flat angles C4'-P-C4' energy: -93.403 flat angles P-C4'-P energy: -60.464 tors. eta vs tors. theta energy: -117.164 Dist. restrs. and SS energy: 50.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1303.322173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.322173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.814472 (E_RNA) where: Base-Base interactions energy: -910.605 where: short stacking energy: -378.271 Base-Backbone interact. energy: -2.246 local terms energy: -438.962694 where: bonds (distance) C4'-P energy: -77.748 bonds (distance) P-C4' energy: -74.717 flat angles C4'-P-C4' energy: -103.779 flat angles P-C4'-P energy: -66.357 tors. eta vs tors. theta energy: -116.362 Dist. restrs. and SS energy: 48.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1271.655363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.655363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.801989 (E_RNA) where: Base-Base interactions energy: -897.687 where: short stacking energy: -365.700 Base-Backbone interact. energy: -0.317 local terms energy: -422.797393 where: bonds (distance) C4'-P energy: -76.944 bonds (distance) P-C4' energy: -91.143 flat angles C4'-P-C4' energy: -95.663 flat angles P-C4'-P energy: -59.788 tors. eta vs tors. theta energy: -99.260 Dist. restrs. and SS energy: 49.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1196.264915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.264915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.506357 (E_RNA) where: Base-Base interactions energy: -849.324 where: short stacking energy: -347.229 Base-Backbone interact. energy: 0.489 local terms energy: -393.671742 where: bonds (distance) C4'-P energy: -85.430 bonds (distance) P-C4' energy: -78.805 flat angles C4'-P-C4' energy: -84.376 flat angles P-C4'-P energy: -47.295 tors. eta vs tors. theta energy: -97.766 Dist. restrs. and SS energy: 46.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1103.036347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.036347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.639385 (E_RNA) where: Base-Base interactions energy: -765.925 where: short stacking energy: -333.264 Base-Backbone interact. energy: -0.448 local terms energy: -384.266251 where: bonds (distance) C4'-P energy: -66.700 bonds (distance) P-C4' energy: -85.250 flat angles C4'-P-C4' energy: -95.207 flat angles P-C4'-P energy: -53.124 tors. eta vs tors. theta energy: -83.986 Dist. restrs. and SS energy: 47.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1031.772930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.772930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.157105 (E_RNA) where: Base-Base interactions energy: -753.201 where: short stacking energy: -297.233 Base-Backbone interact. energy: 0.938 local terms energy: -325.893812 where: bonds (distance) C4'-P energy: -65.003 bonds (distance) P-C4' energy: -71.013 flat angles C4'-P-C4' energy: -79.359 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -80.914 Dist. restrs. and SS energy: 46.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1136.541785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.541785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.312353 (E_RNA) where: Base-Base interactions energy: -819.499 where: short stacking energy: -331.120 Base-Backbone interact. energy: -2.485 local terms energy: -367.328557 where: bonds (distance) C4'-P energy: -82.841 bonds (distance) P-C4' energy: -55.390 flat angles C4'-P-C4' energy: -75.518 flat angles P-C4'-P energy: -52.122 tors. eta vs tors. theta energy: -101.457 Dist. restrs. and SS energy: 52.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -974.996599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.996599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.382173 (E_RNA) where: Base-Base interactions energy: -681.869 where: short stacking energy: -260.951 Base-Backbone interact. energy: -1.547 local terms energy: -336.965512 where: bonds (distance) C4'-P energy: -70.866 bonds (distance) P-C4' energy: -76.602 flat angles C4'-P-C4' energy: -80.081 flat angles P-C4'-P energy: -43.078 tors. eta vs tors. theta energy: -66.338 Dist. restrs. and SS energy: 45.386 (S_DIST_RNA) chem. 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: -1503.135832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.135832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.244711 (E_RNA) where: Base-Base interactions energy: -1052.020 where: short stacking energy: -439.493 Base-Backbone interact. energy: -0.765 local terms energy: -494.459078 where: bonds (distance) C4'-P energy: -89.977 bonds (distance) P-C4' energy: -93.377 flat angles C4'-P-C4' energy: -104.321 flat angles P-C4'-P energy: -67.650 tors. eta vs tors. theta energy: -139.134 Dist. restrs. and SS energy: 44.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1404.124326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.124326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.041132 (E_RNA) where: Base-Base interactions energy: -972.516 where: short stacking energy: -438.986 Base-Backbone interact. energy: -1.554 local terms energy: -468.970502 where: bonds (distance) C4'-P energy: -72.769 bonds (distance) P-C4' energy: -96.911 flat angles C4'-P-C4' energy: -98.093 flat angles P-C4'-P energy: -66.492 tors. eta vs tors. theta energy: -134.705 Dist. restrs. and SS energy: 38.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1336.846394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.846394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.374814 (E_RNA) where: Base-Base interactions energy: -929.034 where: short stacking energy: -407.679 Base-Backbone interact. energy: -1.763 local terms energy: -455.577856 where: bonds (distance) C4'-P energy: -93.203 bonds (distance) P-C4' energy: -75.102 flat angles C4'-P-C4' energy: -102.542 flat angles P-C4'-P energy: -65.045 tors. eta vs tors. theta energy: -119.685 Dist. restrs. and SS energy: 49.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1311.759036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.759036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.292589 (E_RNA) where: Base-Base interactions energy: -934.429 where: short stacking energy: -396.809 Base-Backbone interact. energy: 0.278 local terms energy: -429.141395 where: bonds (distance) C4'-P energy: -78.588 bonds (distance) P-C4' energy: -79.213 flat angles C4'-P-C4' energy: -96.664 flat angles P-C4'-P energy: -55.012 tors. eta vs tors. theta energy: -119.665 Dist. restrs. and SS energy: 51.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1271.395740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.395740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.160481 (E_RNA) where: Base-Base interactions energy: -896.320 where: short stacking energy: -364.040 Base-Backbone interact. energy: 1.717 local terms energy: -420.558113 where: bonds (distance) C4'-P energy: -75.320 bonds (distance) P-C4' energy: -78.731 flat angles C4'-P-C4' energy: -93.815 flat angles P-C4'-P energy: -64.094 tors. eta vs tors. theta energy: -108.599 Dist. restrs. and SS energy: 43.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1198.431244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.431244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.418480 (E_RNA) where: Base-Base interactions energy: -852.938 where: short stacking energy: -354.730 Base-Backbone interact. energy: -1.229 local terms energy: -392.250729 where: bonds (distance) C4'-P energy: -66.137 bonds (distance) P-C4' energy: -73.602 flat angles C4'-P-C4' energy: -90.782 flat angles P-C4'-P energy: -61.079 tors. eta vs tors. theta energy: -100.650 Dist. restrs. and SS energy: 47.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1183.736581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.736581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.643570 (E_RNA) where: Base-Base interactions energy: -839.131 where: short stacking energy: -359.158 Base-Backbone interact. energy: 2.026 local terms energy: -392.539339 where: bonds (distance) C4'-P energy: -82.054 bonds (distance) P-C4' energy: -75.553 flat angles C4'-P-C4' energy: -88.685 flat angles P-C4'-P energy: -42.572 tors. eta vs tors. theta energy: -103.676 Dist. restrs. and SS energy: 45.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1180.191176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.191176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.433683 (E_RNA) where: Base-Base interactions energy: -858.758 where: short stacking energy: -347.519 Base-Backbone interact. energy: -0.100 local terms energy: -376.575657 where: bonds (distance) C4'-P energy: -66.047 bonds (distance) P-C4' energy: -80.353 flat angles C4'-P-C4' energy: -88.079 flat angles P-C4'-P energy: -44.715 tors. eta vs tors. theta energy: -97.382 Dist. restrs. and SS energy: 55.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -1030.560540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.560540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.351363 (E_RNA) where: Base-Base interactions energy: -743.162 where: short stacking energy: -302.500 Base-Backbone interact. energy: 2.690 local terms energy: -343.878465 where: bonds (distance) C4'-P energy: -60.981 bonds (distance) P-C4' energy: -66.786 flat angles C4'-P-C4' energy: -84.121 flat angles P-C4'-P energy: -55.499 tors. eta vs tors. theta energy: -76.492 Dist. restrs. and SS energy: 53.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -970.942903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.942903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.549130 (E_RNA) where: Base-Base interactions energy: -698.041 where: short stacking energy: -278.949 Base-Backbone interact. energy: 0.301 local terms energy: -318.809048 where: bonds (distance) C4'-P energy: -61.528 bonds (distance) P-C4' energy: -65.615 flat angles C4'-P-C4' energy: -88.547 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -66.992 Dist. restrs. and SS energy: 45.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1490.380092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.380092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.153437 (E_RNA) where: Base-Base interactions energy: -1035.721 where: short stacking energy: -443.676 Base-Backbone interact. energy: -1.168 local terms energy: -495.264314 where: bonds (distance) C4'-P energy: -85.234 bonds (distance) P-C4' energy: -92.284 flat angles C4'-P-C4' energy: -110.932 flat angles P-C4'-P energy: -76.030 tors. eta vs tors. theta energy: -130.784 Dist. restrs. and SS energy: 41.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1429.050740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.050740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.756511 (E_RNA) where: Base-Base interactions energy: -995.075 where: short stacking energy: -448.547 Base-Backbone interact. energy: -0.522 local terms energy: -478.159370 where: bonds (distance) C4'-P energy: -83.157 bonds (distance) P-C4' energy: -93.528 flat angles C4'-P-C4' energy: -103.184 flat angles P-C4'-P energy: -66.159 tors. eta vs tors. theta energy: -132.131 Dist. restrs. and SS energy: 44.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1342.366495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.366495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.255741 (E_RNA) where: Base-Base interactions energy: -929.787 where: short stacking energy: -409.964 Base-Backbone interact. energy: -2.285 local terms energy: -460.184073 where: bonds (distance) C4'-P energy: -91.139 bonds (distance) P-C4' energy: -88.457 flat angles C4'-P-C4' energy: -91.311 flat angles P-C4'-P energy: -58.216 tors. eta vs tors. theta energy: -131.061 Dist. restrs. and SS energy: 49.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1359.955085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.955085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.764228 (E_RNA) where: Base-Base interactions energy: -954.400 where: short stacking energy: -386.291 Base-Backbone interact. energy: 3.104 local terms energy: -452.468088 where: bonds (distance) C4'-P energy: -87.528 bonds (distance) P-C4' energy: -94.642 flat angles C4'-P-C4' energy: -92.807 flat angles P-C4'-P energy: -62.543 tors. eta vs tors. theta energy: -114.948 Dist. restrs. and SS energy: 43.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1289.694306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.694306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.754546 (E_RNA) where: Base-Base interactions energy: -899.302 where: short stacking energy: -377.518 Base-Backbone interact. energy: 0.267 local terms energy: -433.719252 where: bonds (distance) C4'-P energy: -85.833 bonds (distance) P-C4' energy: -77.136 flat angles C4'-P-C4' energy: -91.710 flat angles P-C4'-P energy: -65.269 tors. eta vs tors. theta energy: -113.770 Dist. restrs. and SS energy: 43.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1223.108460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.108460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.452835 (E_RNA) where: Base-Base interactions energy: -870.669 where: short stacking energy: -364.696 Base-Backbone interact. energy: -0.990 local terms energy: -397.793460 where: bonds (distance) C4'-P energy: -69.774 bonds (distance) P-C4' energy: -77.732 flat angles C4'-P-C4' energy: -81.488 flat angles P-C4'-P energy: -68.844 tors. eta vs tors. theta energy: -99.955 Dist. restrs. and SS energy: 46.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1136.424275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.424275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.709545 (E_RNA) where: Base-Base interactions energy: -795.463 where: short stacking energy: -347.422 Base-Backbone interact. energy: 0.113 local terms energy: -390.359995 where: bonds (distance) C4'-P energy: -63.895 bonds (distance) P-C4' energy: -81.236 flat angles C4'-P-C4' energy: -85.751 flat angles P-C4'-P energy: -62.152 tors. eta vs tors. theta energy: -97.325 Dist. restrs. and SS energy: 49.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1197.379861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.379861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.999890 (E_RNA) where: Base-Base interactions energy: -889.727 where: short stacking energy: -372.487 Base-Backbone interact. energy: -1.068 local terms energy: -359.204733 where: bonds (distance) C4'-P energy: -56.629 bonds (distance) P-C4' energy: -67.916 flat angles C4'-P-C4' energy: -83.367 flat angles P-C4'-P energy: -49.545 tors. eta vs tors. theta energy: -101.747 Dist. restrs. and SS energy: 52.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -1059.585942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.585942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.401962 (E_RNA) where: Base-Base interactions energy: -752.760 where: short stacking energy: -300.765 Base-Backbone interact. energy: 0.400 local terms energy: -345.041326 where: bonds (distance) C4'-P energy: -65.312 bonds (distance) P-C4' energy: -80.931 flat angles C4'-P-C4' energy: -87.160 flat angles P-C4'-P energy: -39.362 tors. eta vs tors. theta energy: -72.276 Dist. restrs. and SS energy: 37.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -986.819471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.819471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.511327 (E_RNA) where: Base-Base interactions energy: -691.379 where: short stacking energy: -288.715 Base-Backbone interact. energy: -1.088 local terms energy: -347.044156 where: bonds (distance) C4'-P energy: -70.544 bonds (distance) P-C4' energy: -70.527 flat angles C4'-P-C4' energy: -77.899 flat angles P-C4'-P energy: -43.839 tors. eta vs tors. theta energy: -84.236 Dist. restrs. and SS energy: 52.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1489.240911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.240911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.907167 (E_RNA) where: Base-Base interactions energy: -1024.920 where: short stacking energy: -456.353 Base-Backbone interact. energy: -1.295 local terms energy: -506.692267 where: bonds (distance) C4'-P energy: -81.669 bonds (distance) P-C4' energy: -101.283 flat angles C4'-P-C4' energy: -104.659 flat angles P-C4'-P energy: -80.242 tors. eta vs tors. theta energy: -138.839 Dist. restrs. and SS energy: 43.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1402.379644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.379644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.127880 (E_RNA) where: Base-Base interactions energy: -968.858 where: short stacking energy: -420.901 Base-Backbone interact. energy: -0.925 local terms energy: -474.344925 where: bonds (distance) C4'-P energy: -90.036 bonds (distance) P-C4' energy: -92.505 flat angles C4'-P-C4' energy: -93.686 flat angles P-C4'-P energy: -68.025 tors. eta vs tors. theta energy: -130.092 Dist. restrs. and SS energy: 41.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1346.748633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.748633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.641908 (E_RNA) where: Base-Base interactions energy: -927.656 where: short stacking energy: -398.778 Base-Backbone interact. energy: -2.036 local terms energy: -463.950336 where: bonds (distance) C4'-P energy: -91.748 bonds (distance) P-C4' energy: -93.737 flat angles C4'-P-C4' energy: -91.243 flat angles P-C4'-P energy: -68.906 tors. eta vs tors. theta energy: -118.316 Dist. restrs. and SS energy: 46.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1379.787653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.787653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.002276 (E_RNA) where: Base-Base interactions energy: -998.788 where: short stacking energy: -399.573 Base-Backbone interact. energy: 1.836 local terms energy: -429.050471 where: bonds (distance) C4'-P energy: -77.134 bonds (distance) P-C4' energy: -92.834 flat angles C4'-P-C4' energy: -91.370 flat angles P-C4'-P energy: -51.594 tors. eta vs tors. theta energy: -116.119 Dist. restrs. and SS energy: 46.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1321.272613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.272613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.098728 (E_RNA) where: Base-Base interactions energy: -930.942 where: short stacking energy: -400.159 Base-Backbone interact. energy: 0.102 local terms energy: -430.258749 where: bonds (distance) C4'-P energy: -72.351 bonds (distance) P-C4' energy: -86.522 flat angles C4'-P-C4' energy: -95.387 flat angles P-C4'-P energy: -58.609 tors. eta vs tors. theta energy: -117.389 Dist. restrs. and SS energy: 39.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1277.470312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.470312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.296153 (E_RNA) where: Base-Base interactions energy: -901.613 where: short stacking energy: -366.420 Base-Backbone interact. energy: -2.720 local terms energy: -417.962873 where: bonds (distance) C4'-P energy: -89.706 bonds (distance) P-C4' energy: -74.982 flat angles C4'-P-C4' energy: -89.046 flat angles P-C4'-P energy: -50.982 tors. eta vs tors. theta energy: -113.247 Dist. restrs. and SS energy: 44.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1160.930216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.930216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.698297 (E_RNA) where: Base-Base interactions energy: -819.335 where: short stacking energy: -330.376 Base-Backbone interact. energy: -0.215 local terms energy: -387.148335 where: bonds (distance) C4'-P energy: -73.014 bonds (distance) P-C4' energy: -75.714 flat angles C4'-P-C4' energy: -81.288 flat angles P-C4'-P energy: -56.765 tors. eta vs tors. theta energy: -100.368 Dist. restrs. and SS energy: 45.768 (S_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: -1203.376700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.376700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.321180 (E_RNA) where: Base-Base interactions energy: -844.128 where: short stacking energy: -331.540 Base-Backbone interact. energy: -3.091 local terms energy: -404.102551 where: bonds (distance) C4'-P energy: -81.012 bonds (distance) P-C4' energy: -85.038 flat angles C4'-P-C4' energy: -89.106 flat angles P-C4'-P energy: -50.980 tors. eta vs tors. theta energy: -97.967 Dist. restrs. and SS energy: 47.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1089.966668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.966668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.596185 (E_RNA) where: Base-Base interactions energy: -768.187 where: short stacking energy: -300.255 Base-Backbone interact. energy: -1.252 local terms energy: -365.156859 where: bonds (distance) C4'-P energy: -69.525 bonds (distance) P-C4' energy: -83.381 flat angles C4'-P-C4' energy: -75.892 flat angles P-C4'-P energy: -54.051 tors. eta vs tors. theta energy: -82.309 Dist. restrs. and SS energy: 44.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -945.193089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.193089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.427508 (E_RNA) where: Base-Base interactions energy: -661.954 where: short stacking energy: -256.113 Base-Backbone interact. energy: 0.830 local terms energy: -328.304302 where: bonds (distance) C4'-P energy: -66.776 bonds (distance) P-C4' energy: -81.308 flat angles C4'-P-C4' energy: -53.090 flat angles P-C4'-P energy: -49.949 tors. eta vs tors. theta energy: -77.182 Dist. restrs. and SS energy: 44.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1491.074467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.074467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.696450 (E_RNA) where: Base-Base interactions energy: -1042.953 where: short stacking energy: -451.689 Base-Backbone interact. energy: -0.335 local terms energy: -495.408733 where: bonds (distance) C4'-P energy: -92.390 bonds (distance) P-C4' energy: -86.312 flat angles C4'-P-C4' energy: -107.071 flat angles P-C4'-P energy: -66.310 tors. eta vs tors. theta energy: -143.327 Dist. restrs. and SS energy: 47.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1398.378795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.378795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.306334 (E_RNA) where: Base-Base interactions energy: -967.543 where: short stacking energy: -411.261 Base-Backbone interact. energy: -1.385 local terms energy: -476.378129 where: bonds (distance) C4'-P energy: -95.180 bonds (distance) P-C4' energy: -89.635 flat angles C4'-P-C4' energy: -97.308 flat angles P-C4'-P energy: -72.742 tors. eta vs tors. theta energy: -121.514 Dist. restrs. and SS energy: 46.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1344.260534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.260534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.686908 (E_RNA) where: Base-Base interactions energy: -932.732 where: short stacking energy: -405.747 Base-Backbone interact. energy: -1.236 local terms energy: -450.719343 where: bonds (distance) C4'-P energy: -85.207 bonds (distance) P-C4' energy: -84.704 flat angles C4'-P-C4' energy: -88.517 flat angles P-C4'-P energy: -69.457 tors. eta vs tors. theta energy: -122.834 Dist. restrs. and SS energy: 40.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1341.997693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.997693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.204066 (E_RNA) where: Base-Base interactions energy: -970.017 where: short stacking energy: -410.400 Base-Backbone interact. energy: -1.040 local terms energy: -419.147059 where: bonds (distance) C4'-P energy: -81.635 bonds (distance) P-C4' energy: -73.715 flat angles C4'-P-C4' energy: -87.104 flat angles P-C4'-P energy: -58.717 tors. eta vs tors. theta energy: -117.977 Dist. restrs. and SS energy: 48.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1314.275334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.275334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.026777 (E_RNA) where: Base-Base interactions energy: -907.864 where: short stacking energy: -400.244 Base-Backbone interact. energy: -1.572 local terms energy: -448.591117 where: bonds (distance) C4'-P energy: -86.139 bonds (distance) P-C4' energy: -78.477 flat angles C4'-P-C4' energy: -99.747 flat angles P-C4'-P energy: -68.499 tors. eta vs tors. theta energy: -115.729 Dist. restrs. and SS energy: 43.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1246.215058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.215058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.238188 (E_RNA) where: Base-Base interactions energy: -901.547 where: short stacking energy: -373.884 Base-Backbone interact. energy: 0.688 local terms energy: -394.379167 where: bonds (distance) C4'-P energy: -70.231 bonds (distance) P-C4' energy: -68.468 flat angles C4'-P-C4' energy: -86.534 flat angles P-C4'-P energy: -54.456 tors. eta vs tors. theta energy: -114.690 Dist. restrs. and SS energy: 49.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1243.317561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.317561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.294814 (E_RNA) where: Base-Base interactions energy: -904.593 where: short stacking energy: -372.070 Base-Backbone interact. energy: -0.936 local terms energy: -388.765898 where: bonds (distance) C4'-P energy: -84.188 bonds (distance) P-C4' energy: -74.068 flat angles C4'-P-C4' energy: -87.750 flat angles P-C4'-P energy: -46.691 tors. eta vs tors. theta energy: -96.069 Dist. restrs. and SS energy: 50.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1106.586847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.586847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.760283 (E_RNA) where: Base-Base interactions energy: -782.524 where: short stacking energy: -335.713 Base-Backbone interact. energy: 0.622 local terms energy: -371.858557 where: bonds (distance) C4'-P energy: -66.662 bonds (distance) P-C4' energy: -66.112 flat angles C4'-P-C4' energy: -89.695 flat angles P-C4'-P energy: -55.613 tors. eta vs tors. theta energy: -93.777 Dist. restrs. and SS energy: 47.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1006.551169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.551169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.807833 (E_RNA) where: Base-Base interactions energy: -720.029 where: short stacking energy: -275.752 Base-Backbone interact. energy: -1.293 local terms energy: -337.486060 where: bonds (distance) C4'-P energy: -63.002 bonds (distance) P-C4' energy: -74.954 flat angles C4'-P-C4' energy: -70.915 flat angles P-C4'-P energy: -56.426 tors. eta vs tors. theta energy: -72.189 Dist. restrs. and SS energy: 52.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1070.965239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.965239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.084519 (E_RNA) where: Base-Base interactions energy: -788.150 where: short stacking energy: -314.401 Base-Backbone interact. energy: 7.556 local terms energy: -345.491226 where: bonds (distance) C4'-P energy: -75.771 bonds (distance) P-C4' energy: -65.824 flat angles C4'-P-C4' energy: -61.090 flat angles P-C4'-P energy: -51.868 tors. eta vs tors. theta energy: -90.939 Dist. restrs. and SS energy: 55.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1479.653849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.653849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.172390 (E_RNA) where: Base-Base interactions energy: -1033.507 where: short stacking energy: -453.923 Base-Backbone interact. energy: -0.316 local terms energy: -489.349444 where: bonds (distance) C4'-P energy: -86.716 bonds (distance) P-C4' energy: -96.198 flat angles C4'-P-C4' energy: -97.662 flat angles P-C4'-P energy: -71.872 tors. eta vs tors. theta energy: -136.902 Dist. restrs. and SS energy: 43.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1401.203328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.203328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.163738 (E_RNA) where: Base-Base interactions energy: -973.448 where: short stacking energy: -418.615 Base-Backbone interact. energy: -0.887 local terms energy: -468.828943 where: bonds (distance) C4'-P energy: -93.667 bonds (distance) P-C4' energy: -84.337 flat angles C4'-P-C4' energy: -94.458 flat angles P-C4'-P energy: -68.597 tors. eta vs tors. theta energy: -127.770 Dist. restrs. and SS energy: 41.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1356.156606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.156606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.081685 (E_RNA) where: Base-Base interactions energy: -933.111 where: short stacking energy: -400.691 Base-Backbone interact. energy: -0.976 local terms energy: -462.994370 where: bonds (distance) C4'-P energy: -90.308 bonds (distance) P-C4' energy: -84.446 flat angles C4'-P-C4' energy: -100.322 flat angles P-C4'-P energy: -63.467 tors. eta vs tors. theta energy: -124.451 Dist. restrs. and SS energy: 40.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1384.881033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.881033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.119257 (E_RNA) where: Base-Base interactions energy: -972.260 where: short stacking energy: -423.119 Base-Backbone interact. energy: 2.634 local terms energy: -459.492930 where: bonds (distance) C4'-P energy: -80.695 bonds (distance) P-C4' energy: -85.669 flat angles C4'-P-C4' energy: -102.232 flat angles P-C4'-P energy: -62.695 tors. eta vs tors. theta energy: -128.201 Dist. restrs. and SS energy: 44.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1279.948740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.948740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.428429 (E_RNA) where: Base-Base interactions energy: -913.437 where: short stacking energy: -372.793 Base-Backbone interact. energy: -1.423 local terms energy: -408.568768 where: bonds (distance) C4'-P energy: -77.731 bonds (distance) P-C4' energy: -75.015 flat angles C4'-P-C4' energy: -89.681 flat angles P-C4'-P energy: -55.720 tors. eta vs tors. theta energy: -110.421 Dist. restrs. and SS energy: 43.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1224.808680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.808680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.606119 (E_RNA) where: Base-Base interactions energy: -894.184 where: short stacking energy: -385.297 Base-Backbone interact. energy: -2.485 local terms energy: -374.937514 where: bonds (distance) C4'-P energy: -80.892 bonds (distance) P-C4' energy: -77.397 flat angles C4'-P-C4' energy: -75.492 flat angles P-C4'-P energy: -43.593 tors. eta vs tors. theta energy: -97.564 Dist. restrs. and SS energy: 46.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1252.666270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.666270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.878488 (E_RNA) where: Base-Base interactions energy: -904.874 where: short stacking energy: -373.836 Base-Backbone interact. energy: -2.709 local terms energy: -396.295618 where: bonds (distance) C4'-P energy: -72.710 bonds (distance) P-C4' energy: -82.594 flat angles C4'-P-C4' energy: -84.919 flat angles P-C4'-P energy: -53.847 tors. eta vs tors. theta energy: -102.225 Dist. restrs. and SS energy: 51.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1087.671211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.671211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.051842 (E_RNA) where: Base-Base interactions energy: -784.447 where: short stacking energy: -311.350 Base-Backbone interact. energy: 0.392 local terms energy: -356.996447 where: bonds (distance) C4'-P energy: -68.267 bonds (distance) P-C4' energy: -74.225 flat angles C4'-P-C4' energy: -84.685 flat angles P-C4'-P energy: -49.333 tors. eta vs tors. theta energy: -80.485 Dist. restrs. and SS energy: 53.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1048.261319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.261319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.640338 (E_RNA) where: Base-Base interactions energy: -737.755 where: short stacking energy: -318.689 Base-Backbone interact. energy: 1.072 local terms energy: -360.957140 where: bonds (distance) C4'-P energy: -64.459 bonds (distance) P-C4' energy: -72.811 flat angles C4'-P-C4' energy: -83.786 flat angles P-C4'-P energy: -54.608 tors. eta vs tors. theta energy: -85.294 Dist. restrs. and SS energy: 49.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -986.759200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.759200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.556278 (E_RNA) where: Base-Base interactions energy: -712.949 where: short stacking energy: -281.158 Base-Backbone interact. energy: 3.009 local terms energy: -319.616742 where: bonds (distance) C4'-P energy: -57.822 bonds (distance) P-C4' energy: -85.667 flat angles C4'-P-C4' energy: -67.191 flat angles P-C4'-P energy: -45.347 tors. eta vs tors. theta energy: -63.590 Dist. restrs. and SS energy: 42.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1520.391022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.391022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.562346 (E_RNA) where: Base-Base interactions energy: -1045.898 where: short stacking energy: -452.100 Base-Backbone interact. energy: -1.457 local terms energy: -519.207534 where: bonds (distance) C4'-P energy: -92.227 bonds (distance) P-C4' energy: -104.845 flat angles C4'-P-C4' energy: -106.513 flat angles P-C4'-P energy: -69.167 tors. eta vs tors. theta energy: -146.455 Dist. restrs. and SS energy: 46.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1407.676109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.676109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.500265 (E_RNA) where: Base-Base interactions energy: -976.257 where: short stacking energy: -433.704 Base-Backbone interact. energy: -4.033 local terms energy: -474.210678 where: bonds (distance) C4'-P energy: -77.236 bonds (distance) P-C4' energy: -97.471 flat angles C4'-P-C4' energy: -100.189 flat angles P-C4'-P energy: -74.412 tors. eta vs tors. theta energy: -124.903 Dist. restrs. and SS energy: 46.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1437.040104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.040104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.821127 (E_RNA) where: Base-Base interactions energy: -1019.141 where: short stacking energy: -432.206 Base-Backbone interact. energy: -1.773 local terms energy: -461.906931 where: bonds (distance) C4'-P energy: -81.607 bonds (distance) P-C4' energy: -94.488 flat angles C4'-P-C4' energy: -95.263 flat angles P-C4'-P energy: -63.397 tors. eta vs tors. theta energy: -127.152 Dist. restrs. and SS energy: 45.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1317.512745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.512745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.165084 (E_RNA) where: Base-Base interactions energy: -923.218 where: short stacking energy: -412.443 Base-Backbone interact. energy: -0.332 local terms energy: -444.615583 where: bonds (distance) C4'-P energy: -77.047 bonds (distance) P-C4' energy: -88.570 flat angles C4'-P-C4' energy: -95.558 flat angles P-C4'-P energy: -56.061 tors. eta vs tors. theta energy: -127.379 Dist. restrs. and SS energy: 50.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1268.063575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.063575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.561487 (E_RNA) where: Base-Base interactions energy: -889.277 where: short stacking energy: -372.117 Base-Backbone interact. energy: 0.745 local terms energy: -421.030165 where: bonds (distance) C4'-P energy: -67.706 bonds (distance) P-C4' energy: -94.733 flat angles C4'-P-C4' energy: -90.845 flat angles P-C4'-P energy: -58.491 tors. eta vs tors. theta energy: -109.255 Dist. restrs. and SS energy: 41.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1239.715261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.715261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.121911 (E_RNA) where: Base-Base interactions energy: -869.577 where: short stacking energy: -373.574 Base-Backbone interact. energy: 4.224 local terms energy: -420.769374 where: bonds (distance) C4'-P energy: -86.098 bonds (distance) P-C4' energy: -70.838 flat angles C4'-P-C4' energy: -93.096 flat angles P-C4'-P energy: -60.374 tors. eta vs tors. theta energy: -110.364 Dist. restrs. and SS energy: 46.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1253.761749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.761749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.673841 (E_RNA) where: Base-Base interactions energy: -889.602 where: short stacking energy: -379.547 Base-Backbone interact. energy: -0.193 local terms energy: -412.879268 where: bonds (distance) C4'-P energy: -77.086 bonds (distance) P-C4' energy: -85.156 flat angles C4'-P-C4' energy: -91.458 flat angles P-C4'-P energy: -50.366 tors. eta vs tors. theta energy: -108.813 Dist. restrs. and SS energy: 48.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1131.406715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.406715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.522020 (E_RNA) where: Base-Base interactions energy: -820.382 where: short stacking energy: -330.089 Base-Backbone interact. energy: -1.713 local terms energy: -371.426287 where: bonds (distance) C4'-P energy: -72.155 bonds (distance) P-C4' energy: -83.665 flat angles C4'-P-C4' energy: -78.250 flat angles P-C4'-P energy: -46.977 tors. eta vs tors. theta energy: -90.379 Dist. restrs. and SS energy: 62.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1062.750196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.750196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.447490 (E_RNA) where: Base-Base interactions energy: -754.889 where: short stacking energy: -317.161 Base-Backbone interact. energy: -0.815 local terms energy: -349.743859 where: bonds (distance) C4'-P energy: -61.718 bonds (distance) P-C4' energy: -61.956 flat angles C4'-P-C4' energy: -78.170 flat angles P-C4'-P energy: -59.879 tors. eta vs tors. theta energy: -88.020 Dist. restrs. and SS energy: 42.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1007.320628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.320628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.527247 (E_RNA) where: Base-Base interactions energy: -695.041 where: short stacking energy: -279.116 Base-Backbone interact. energy: 0.727 local terms energy: -356.213876 where: bonds (distance) C4'-P energy: -77.076 bonds (distance) P-C4' energy: -72.546 flat angles C4'-P-C4' energy: -79.124 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -87.664 Dist. restrs. and SS energy: 43.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1478.025905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.025905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.978626 (E_RNA) where: Base-Base interactions energy: -1025.924 where: short stacking energy: -432.201 Base-Backbone interact. energy: 0.552 local terms energy: -496.606476 where: bonds (distance) C4'-P energy: -93.537 bonds (distance) P-C4' energy: -83.649 flat angles C4'-P-C4' energy: -105.504 flat angles P-C4'-P energy: -76.059 tors. eta vs tors. theta energy: -137.858 Dist. restrs. and SS energy: 43.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1424.955196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.955196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.095758 (E_RNA) where: Base-Base interactions energy: -973.449 where: short stacking energy: -410.567 Base-Backbone interact. energy: -0.103 local terms energy: -495.543119 where: bonds (distance) C4'-P energy: -91.636 bonds (distance) P-C4' energy: -91.866 flat angles C4'-P-C4' energy: -105.481 flat angles P-C4'-P energy: -75.770 tors. eta vs tors. theta energy: -130.790 Dist. restrs. and SS energy: 44.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1412.376355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.376355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.362431 (E_RNA) where: Base-Base interactions energy: -1003.251 where: short stacking energy: -434.130 Base-Backbone interact. energy: -2.599 local terms energy: -456.512232 where: bonds (distance) C4'-P energy: -79.863 bonds (distance) P-C4' energy: -78.876 flat angles C4'-P-C4' energy: -101.064 flat angles P-C4'-P energy: -66.830 tors. eta vs tors. theta energy: -129.879 Dist. restrs. and SS energy: 49.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1347.350484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.350484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.586724 (E_RNA) where: Base-Base interactions energy: -937.961 where: short stacking energy: -398.313 Base-Backbone interact. energy: -3.192 local terms energy: -450.433057 where: bonds (distance) C4'-P energy: -80.407 bonds (distance) P-C4' energy: -97.666 flat angles C4'-P-C4' energy: -102.863 flat angles P-C4'-P energy: -54.540 tors. eta vs tors. theta energy: -114.957 Dist. restrs. and SS energy: 44.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1285.656464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.656464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.321862 (E_RNA) where: Base-Base interactions energy: -906.845 where: short stacking energy: -363.504 Base-Backbone interact. energy: -1.359 local terms energy: -423.117477 where: bonds (distance) C4'-P energy: -76.684 bonds (distance) P-C4' energy: -87.683 flat angles C4'-P-C4' energy: -99.548 flat angles P-C4'-P energy: -54.911 tors. eta vs tors. theta energy: -104.292 Dist. restrs. and SS energy: 45.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1282.483096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.483096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.386759 (E_RNA) where: Base-Base interactions energy: -906.711 where: short stacking energy: -378.107 Base-Backbone interact. energy: -2.791 local terms energy: -423.884540 where: bonds (distance) C4'-P energy: -79.487 bonds (distance) P-C4' energy: -83.475 flat angles C4'-P-C4' energy: -86.236 flat angles P-C4'-P energy: -60.672 tors. eta vs tors. theta energy: -114.014 Dist. restrs. and SS energy: 50.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1220.391828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.391828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.990776 (E_RNA) where: Base-Base interactions energy: -863.460 where: short stacking energy: -359.805 Base-Backbone interact. energy: -0.681 local terms energy: -402.848940 where: bonds (distance) C4'-P energy: -77.486 bonds (distance) P-C4' energy: -79.705 flat angles C4'-P-C4' energy: -92.883 flat angles P-C4'-P energy: -51.883 tors. eta vs tors. theta energy: -100.892 Dist. restrs. and SS energy: 46.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1161.737150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.737150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.761727 (E_RNA) where: Base-Base interactions energy: -831.511 where: short stacking energy: -335.875 Base-Backbone interact. energy: -1.065 local terms energy: -381.185707 where: bonds (distance) C4'-P energy: -77.694 bonds (distance) P-C4' energy: -71.889 flat angles C4'-P-C4' energy: -81.148 flat angles P-C4'-P energy: -50.738 tors. eta vs tors. theta energy: -99.717 Dist. restrs. and SS energy: 52.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1025.856118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.856118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.901862 (E_RNA) where: Base-Base interactions energy: -762.585 where: short stacking energy: -311.127 Base-Backbone interact. energy: -0.285 local terms energy: -313.032524 where: bonds (distance) C4'-P energy: -52.732 bonds (distance) P-C4' energy: -77.799 flat angles C4'-P-C4' energy: -67.587 flat angles P-C4'-P energy: -39.139 tors. eta vs tors. theta energy: -75.775 Dist. restrs. and SS energy: 50.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1005.786375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.786375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.053133 (E_RNA) where: Base-Base interactions energy: -703.011 where: short stacking energy: -269.532 Base-Backbone interact. energy: -0.036 local terms energy: -350.005592 where: bonds (distance) C4'-P energy: -75.811 bonds (distance) P-C4' energy: -75.611 flat angles C4'-P-C4' energy: -86.257 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -74.547 Dist. restrs. and SS energy: 47.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1502.530783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.530783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.144315 (E_RNA) where: Base-Base interactions energy: -1037.926 where: short stacking energy: -440.500 Base-Backbone interact. energy: -1.869 local terms energy: -510.349407 where: bonds (distance) C4'-P energy: -91.371 bonds (distance) P-C4' energy: -100.991 flat angles C4'-P-C4' energy: -97.898 flat angles P-C4'-P energy: -77.982 tors. eta vs tors. theta energy: -142.108 Dist. restrs. and SS energy: 47.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1434.285782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.285782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.793195 (E_RNA) where: Base-Base interactions energy: -981.235 where: short stacking energy: -424.289 Base-Backbone interact. energy: -1.407 local terms energy: -496.151408 where: bonds (distance) C4'-P energy: -92.538 bonds (distance) P-C4' energy: -91.515 flat angles C4'-P-C4' energy: -98.957 flat angles P-C4'-P energy: -77.405 tors. eta vs tors. theta energy: -135.737 Dist. restrs. and SS energy: 44.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1416.542547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.542547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.726055 (E_RNA) where: Base-Base interactions energy: -1016.933 where: short stacking energy: -433.456 Base-Backbone interact. energy: 0.720 local terms energy: -450.513326 where: bonds (distance) C4'-P energy: -84.335 bonds (distance) P-C4' energy: -74.833 flat angles C4'-P-C4' energy: -101.869 flat angles P-C4'-P energy: -67.824 tors. eta vs tors. theta energy: -121.652 Dist. restrs. and SS energy: 50.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1339.148462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.148462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.670490 (E_RNA) where: Base-Base interactions energy: -921.007 where: short stacking energy: -417.150 Base-Backbone interact. energy: -2.170 local terms energy: -469.493773 where: bonds (distance) C4'-P energy: -89.349 bonds (distance) P-C4' energy: -91.165 flat angles C4'-P-C4' energy: -105.305 flat angles P-C4'-P energy: -54.745 tors. eta vs tors. theta energy: -128.930 Dist. restrs. and SS energy: 53.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1310.481134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.481134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.107761 (E_RNA) where: Base-Base interactions energy: -925.856 where: short stacking energy: -397.889 Base-Backbone interact. energy: 0.917 local terms energy: -430.168574 where: bonds (distance) C4'-P energy: -80.735 bonds (distance) P-C4' energy: -82.852 flat angles C4'-P-C4' energy: -89.280 flat angles P-C4'-P energy: -59.165 tors. eta vs tors. theta energy: -118.136 Dist. restrs. and SS energy: 44.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1295.057433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.057433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.167965 (E_RNA) where: Base-Base interactions energy: -940.363 where: short stacking energy: -380.445 Base-Backbone interact. energy: -3.308 local terms energy: -401.496870 where: bonds (distance) C4'-P energy: -55.996 bonds (distance) P-C4' energy: -82.129 flat angles C4'-P-C4' energy: -86.458 flat angles P-C4'-P energy: -55.551 tors. eta vs tors. theta energy: -121.363 Dist. restrs. and SS energy: 50.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1174.231230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.231230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.832152 (E_RNA) where: Base-Base interactions energy: -839.352 where: short stacking energy: -318.420 Base-Backbone interact. energy: -0.340 local terms energy: -377.139692 where: bonds (distance) C4'-P energy: -81.055 bonds (distance) P-C4' energy: -85.370 flat angles C4'-P-C4' energy: -80.242 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -90.840 Dist. restrs. and SS energy: 42.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1169.517976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.517976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.518115 (E_RNA) where: Base-Base interactions energy: -831.689 where: short stacking energy: -352.294 Base-Backbone interact. energy: -2.996 local terms energy: -386.832602 where: bonds (distance) C4'-P energy: -84.217 bonds (distance) P-C4' energy: -64.943 flat angles C4'-P-C4' energy: -96.167 flat angles P-C4'-P energy: -44.297 tors. eta vs tors. theta energy: -97.208 Dist. restrs. and SS energy: 52.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1102.489644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.489644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.657495 (E_RNA) where: Base-Base interactions energy: -784.387 where: short stacking energy: -310.154 Base-Backbone interact. energy: -1.234 local terms energy: -363.036939 where: bonds (distance) C4'-P energy: -65.741 bonds (distance) P-C4' energy: -62.747 flat angles C4'-P-C4' energy: -78.293 flat angles P-C4'-P energy: -61.800 tors. eta vs tors. theta energy: -94.456 Dist. restrs. and SS energy: 46.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -938.343800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.343800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.526386 (E_RNA) where: Base-Base interactions energy: -655.190 where: short stacking energy: -258.861 Base-Backbone interact. energy: 7.445 local terms energy: -356.781041 where: bonds (distance) C4'-P energy: -74.202 bonds (distance) P-C4' energy: -83.865 flat angles C4'-P-C4' energy: -76.057 flat angles P-C4'-P energy: -47.695 tors. eta vs tors. theta energy: -74.962 Dist. restrs. and SS energy: 66.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1505.852464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.852464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.825806 (E_RNA) where: Base-Base interactions energy: -1031.284 where: short stacking energy: -444.293 Base-Backbone interact. energy: -1.577 local terms energy: -514.964783 where: bonds (distance) C4'-P energy: -101.227 bonds (distance) P-C4' energy: -88.221 flat angles C4'-P-C4' energy: -103.043 flat angles P-C4'-P energy: -76.397 tors. eta vs tors. theta energy: -146.077 Dist. restrs. and SS energy: 41.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1445.289702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.289702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.395894 (E_RNA) where: Base-Base interactions energy: -1029.486 where: short stacking energy: -411.412 Base-Backbone interact. energy: -4.969 local terms energy: -457.940235 where: bonds (distance) C4'-P energy: -81.271 bonds (distance) P-C4' energy: -90.018 flat angles C4'-P-C4' energy: -104.587 flat angles P-C4'-P energy: -62.877 tors. eta vs tors. theta energy: -119.188 Dist. restrs. and SS energy: 47.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1409.964603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.964603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.111729 (E_RNA) where: Base-Base interactions energy: -988.957 where: short stacking energy: -428.987 Base-Backbone interact. energy: -1.068 local terms energy: -464.087283 where: bonds (distance) C4'-P energy: -74.945 bonds (distance) P-C4' energy: -82.188 flat angles C4'-P-C4' energy: -108.805 flat angles P-C4'-P energy: -65.656 tors. eta vs tors. theta energy: -132.493 Dist. restrs. and SS energy: 44.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1321.487523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.487523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.345014 (E_RNA) where: Base-Base interactions energy: -937.431 where: short stacking energy: -421.106 Base-Backbone interact. energy: -1.189 local terms energy: -429.724693 where: bonds (distance) C4'-P energy: -72.544 bonds (distance) P-C4' energy: -87.509 flat angles C4'-P-C4' energy: -97.090 flat angles P-C4'-P energy: -59.096 tors. eta vs tors. theta energy: -113.486 Dist. restrs. and SS energy: 46.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1286.533429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.533429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.067650 (E_RNA) where: Base-Base interactions energy: -908.782 where: short stacking energy: -386.510 Base-Backbone interact. energy: -0.002 local terms energy: -419.283813 where: bonds (distance) C4'-P energy: -81.320 bonds (distance) P-C4' energy: -90.201 flat angles C4'-P-C4' energy: -85.748 flat angles P-C4'-P energy: -53.950 tors. eta vs tors. theta energy: -108.067 Dist. restrs. and SS energy: 41.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1286.342396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.342396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.093003 (E_RNA) where: Base-Base interactions energy: -918.773 where: short stacking energy: -377.202 Base-Backbone interact. energy: 0.399 local terms energy: -416.718920 where: bonds (distance) C4'-P energy: -78.636 bonds (distance) P-C4' energy: -65.076 flat angles C4'-P-C4' energy: -101.224 flat angles P-C4'-P energy: -66.367 tors. eta vs tors. theta energy: -105.416 Dist. restrs. and SS energy: 48.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1188.673778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.673778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.164348 (E_RNA) where: Base-Base interactions energy: -839.728 where: short stacking energy: -357.870 Base-Backbone interact. energy: -1.751 local terms energy: -398.685317 where: bonds (distance) C4'-P energy: -66.934 bonds (distance) P-C4' energy: -84.951 flat angles C4'-P-C4' energy: -95.100 flat angles P-C4'-P energy: -57.860 tors. eta vs tors. theta energy: -93.840 Dist. restrs. and SS energy: 51.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1143.497365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.497365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.170755 (E_RNA) where: Base-Base interactions energy: -823.931 where: short stacking energy: -344.057 Base-Backbone interact. energy: -0.978 local terms energy: -362.262140 where: bonds (distance) C4'-P energy: -61.762 bonds (distance) P-C4' energy: -73.843 flat angles C4'-P-C4' energy: -72.531 flat angles P-C4'-P energy: -59.898 tors. eta vs tors. theta energy: -94.227 Dist. restrs. and SS energy: 43.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1156.794680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.794680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.864722 (E_RNA) where: Base-Base interactions energy: -838.683 where: short stacking energy: -355.121 Base-Backbone interact. energy: 5.082 local terms energy: -366.264345 where: bonds (distance) C4'-P energy: -65.174 bonds (distance) P-C4' energy: -75.176 flat angles C4'-P-C4' energy: -78.617 flat angles P-C4'-P energy: -51.015 tors. eta vs tors. theta energy: -96.283 Dist. restrs. and SS energy: 43.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -964.430314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.430314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.610698 (E_RNA) where: Base-Base interactions energy: -669.308 where: short stacking energy: -283.561 Base-Backbone interact. energy: -0.975 local terms energy: -348.327435 where: bonds (distance) C4'-P energy: -60.906 bonds (distance) P-C4' energy: -68.988 flat angles C4'-P-C4' energy: -84.689 flat angles P-C4'-P energy: -59.189 tors. eta vs tors. theta energy: -74.556 Dist. restrs. and SS energy: 54.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1516.434675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.434675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.706536 (E_RNA) where: Base-Base interactions energy: -1044.144 where: short stacking energy: -454.384 Base-Backbone interact. energy: -3.774 local terms energy: -511.787832 where: bonds (distance) C4'-P energy: -93.464 bonds (distance) P-C4' energy: -94.434 flat angles C4'-P-C4' energy: -106.812 flat angles P-C4'-P energy: -75.655 tors. eta vs tors. theta energy: -141.422 Dist. restrs. and SS energy: 43.272 (S_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: 30 Temperature: 0.950000 Total energy: -1456.260570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.260570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.442472 (E_RNA) where: Base-Base interactions energy: -1036.648 where: short stacking energy: -426.936 Base-Backbone interact. energy: -1.078 local terms energy: -467.716983 where: bonds (distance) C4'-P energy: -80.971 bonds (distance) P-C4' energy: -92.539 flat angles C4'-P-C4' energy: -100.669 flat angles P-C4'-P energy: -71.081 tors. eta vs tors. theta energy: -122.458 Dist. restrs. and SS energy: 49.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1409.018061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.018061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.935939 (E_RNA) where: Base-Base interactions energy: -967.618 where: short stacking energy: -419.863 Base-Backbone interact. energy: -1.317 local terms energy: -482.001033 where: bonds (distance) C4'-P energy: -82.154 bonds (distance) P-C4' energy: -87.454 flat angles C4'-P-C4' energy: -105.261 flat angles P-C4'-P energy: -74.060 tors. eta vs tors. theta energy: -133.072 Dist. restrs. and SS energy: 41.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1308.549290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.549290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.385839 (E_RNA) where: Base-Base interactions energy: -918.246 where: short stacking energy: -401.460 Base-Backbone interact. energy: -1.310 local terms energy: -436.829840 where: bonds (distance) C4'-P energy: -83.341 bonds (distance) P-C4' energy: -83.004 flat angles C4'-P-C4' energy: -90.502 flat angles P-C4'-P energy: -62.550 tors. eta vs tors. theta energy: -117.433 Dist. restrs. and SS energy: 47.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1304.432721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.432721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.492549 (E_RNA) where: Base-Base interactions energy: -913.673 where: short stacking energy: -360.192 Base-Backbone interact. energy: 2.477 local terms energy: -443.297398 where: bonds (distance) C4'-P energy: -87.008 bonds (distance) P-C4' energy: -81.100 flat angles C4'-P-C4' energy: -100.183 flat angles P-C4'-P energy: -59.431 tors. eta vs tors. theta energy: -115.575 Dist. restrs. and SS energy: 50.060 (S_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: -1294.820038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.820038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.478064 (E_RNA) where: Base-Base interactions energy: -880.256 where: short stacking energy: -380.958 Base-Backbone interact. energy: -1.472 local terms energy: -455.750461 where: bonds (distance) C4'-P energy: -93.616 bonds (distance) P-C4' energy: -81.643 flat angles C4'-P-C4' energy: -90.610 flat angles P-C4'-P energy: -71.258 tors. eta vs tors. theta energy: -118.624 Dist. restrs. and SS energy: 42.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1208.045734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.045734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.934745 (E_RNA) where: Base-Base interactions energy: -839.857 where: short stacking energy: -357.452 Base-Backbone interact. energy: -1.856 local terms energy: -405.221586 where: bonds (distance) C4'-P energy: -72.612 bonds (distance) P-C4' energy: -87.267 flat angles C4'-P-C4' energy: -84.357 flat angles P-C4'-P energy: -57.039 tors. eta vs tors. theta energy: -103.947 Dist. restrs. and SS energy: 38.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1126.436169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.436169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.810191 (E_RNA) where: Base-Base interactions energy: -803.263 where: short stacking energy: -334.523 Base-Backbone interact. energy: -0.527 local terms energy: -361.020539 where: bonds (distance) C4'-P energy: -66.915 bonds (distance) P-C4' energy: -57.659 flat angles C4'-P-C4' energy: -79.611 flat angles P-C4'-P energy: -55.241 tors. eta vs tors. theta energy: -101.594 Dist. restrs. and SS energy: 38.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1140.007989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.007989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.097870 (E_RNA) where: Base-Base interactions energy: -796.544 where: short stacking energy: -340.271 Base-Backbone interact. energy: -0.351 local terms energy: -388.203132 where: bonds (distance) C4'-P energy: -76.654 bonds (distance) P-C4' energy: -84.973 flat angles C4'-P-C4' energy: -88.240 flat angles P-C4'-P energy: -41.777 tors. eta vs tors. theta energy: -96.559 Dist. restrs. and SS energy: 45.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1003.019813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.019813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.474702 (E_RNA) where: Base-Base interactions energy: -689.385 where: short stacking energy: -290.305 Base-Backbone interact. energy: 1.171 local terms energy: -367.260753 where: bonds (distance) C4'-P energy: -78.679 bonds (distance) P-C4' energy: -78.856 flat angles C4'-P-C4' energy: -73.229 flat angles P-C4'-P energy: -62.142 tors. eta vs tors. theta energy: -74.354 Dist. restrs. and SS energy: 52.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1504.882873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.882873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.618402 (E_RNA) where: Base-Base interactions energy: -1021.788 where: short stacking energy: -441.096 Base-Backbone interact. energy: -0.539 local terms energy: -527.291552 where: bonds (distance) C4'-P energy: -90.405 bonds (distance) P-C4' energy: -111.255 flat angles C4'-P-C4' energy: -112.715 flat angles P-C4'-P energy: -73.314 tors. eta vs tors. theta energy: -139.604 Dist. restrs. and SS energy: 44.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1451.722146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.722146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.500558 (E_RNA) where: Base-Base interactions energy: -1014.415 where: short stacking energy: -422.788 Base-Backbone interact. energy: -1.829 local terms energy: -483.257188 where: bonds (distance) C4'-P energy: -94.103 bonds (distance) P-C4' energy: -86.384 flat angles C4'-P-C4' energy: -97.166 flat angles P-C4'-P energy: -82.026 tors. eta vs tors. theta energy: -123.578 Dist. restrs. and SS energy: 47.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1414.703531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.703531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.340290 (E_RNA) where: Base-Base interactions energy: -982.667 where: short stacking energy: -426.472 Base-Backbone interact. energy: -0.529 local terms energy: -475.144520 where: bonds (distance) C4'-P energy: -96.082 bonds (distance) P-C4' energy: -90.424 flat angles C4'-P-C4' energy: -98.463 flat angles P-C4'-P energy: -60.370 tors. eta vs tors. theta energy: -129.806 Dist. restrs. and SS energy: 43.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1271.983999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.983999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.958537 (E_RNA) where: Base-Base interactions energy: -897.367 where: short stacking energy: -367.987 Base-Backbone interact. energy: -1.648 local terms energy: -419.943309 where: bonds (distance) C4'-P energy: -73.306 bonds (distance) P-C4' energy: -76.884 flat angles C4'-P-C4' energy: -93.353 flat angles P-C4'-P energy: -67.492 tors. eta vs tors. theta energy: -108.907 Dist. restrs. and SS energy: 46.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1303.644418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.644418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.874115 (E_RNA) where: Base-Base interactions energy: -922.972 where: short stacking energy: -377.695 Base-Backbone interact. energy: -2.451 local terms energy: -427.450430 where: bonds (distance) C4'-P energy: -86.179 bonds (distance) P-C4' energy: -82.513 flat angles C4'-P-C4' energy: -91.799 flat angles P-C4'-P energy: -56.385 tors. eta vs tors. theta energy: -110.575 Dist. restrs. and SS energy: 49.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1253.523940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.523940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.456198 (E_RNA) where: Base-Base interactions energy: -909.483 where: short stacking energy: -377.708 Base-Backbone interact. energy: 5.263 local terms energy: -395.236602 where: bonds (distance) C4'-P energy: -86.082 bonds (distance) P-C4' energy: -60.274 flat angles C4'-P-C4' energy: -82.235 flat angles P-C4'-P energy: -64.133 tors. eta vs tors. theta energy: -102.513 Dist. restrs. and SS energy: 45.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1192.566063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.566063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.080772 (E_RNA) where: Base-Base interactions energy: -849.569 where: short stacking energy: -339.340 Base-Backbone interact. energy: -1.573 local terms energy: -384.939342 where: bonds (distance) C4'-P energy: -76.979 bonds (distance) P-C4' energy: -78.998 flat angles C4'-P-C4' energy: -76.572 flat angles P-C4'-P energy: -59.671 tors. eta vs tors. theta energy: -92.719 Dist. restrs. and SS energy: 43.515 (S_DIST_RNA) chem. 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: -1200.796176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.796176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.968797 (E_RNA) where: Base-Base interactions energy: -840.907 where: short stacking energy: -339.193 Base-Backbone interact. energy: -0.359 local terms energy: -401.702050 where: bonds (distance) C4'-P energy: -81.052 bonds (distance) P-C4' energy: -88.533 flat angles C4'-P-C4' energy: -74.132 flat angles P-C4'-P energy: -55.262 tors. eta vs tors. theta energy: -102.723 Dist. restrs. and SS energy: 42.173 (S_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: 31 Temperature: 1.300000 Total energy: -1069.304097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.304097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.178289 (E_RNA) where: Base-Base interactions energy: -738.351 where: short stacking energy: -298.760 Base-Backbone interact. energy: -2.509 local terms energy: -370.317802 where: bonds (distance) C4'-P energy: -83.181 bonds (distance) P-C4' energy: -61.833 flat angles C4'-P-C4' energy: -81.391 flat angles P-C4'-P energy: -51.111 tors. eta vs tors. theta energy: -92.801 Dist. restrs. and SS energy: 41.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1036.464545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.464545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.966554 (E_RNA) where: Base-Base interactions energy: -729.790 where: short stacking energy: -306.185 Base-Backbone interact. energy: -0.450 local terms energy: -354.726694 where: bonds (distance) C4'-P energy: -56.339 bonds (distance) P-C4' energy: -79.342 flat angles C4'-P-C4' energy: -78.435 flat angles P-C4'-P energy: -53.067 tors. eta vs tors. theta energy: -87.545 Dist. restrs. and SS energy: 48.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1512.808557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.808557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.997151 (E_RNA) where: Base-Base interactions energy: -1048.272 where: short stacking energy: -434.948 Base-Backbone interact. energy: -3.084 local terms energy: -504.640637 where: bonds (distance) C4'-P energy: -86.963 bonds (distance) P-C4' energy: -94.550 flat angles C4'-P-C4' energy: -104.289 flat angles P-C4'-P energy: -80.591 tors. eta vs tors. theta energy: -138.249 Dist. restrs. and SS energy: 43.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1440.527349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.527349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.014126 (E_RNA) where: Base-Base interactions energy: -1036.360 where: short stacking energy: -428.257 Base-Backbone interact. energy: -3.990 local terms energy: -447.664043 where: bonds (distance) C4'-P energy: -81.342 bonds (distance) P-C4' energy: -97.392 flat angles C4'-P-C4' energy: -88.831 flat angles P-C4'-P energy: -68.412 tors. eta vs tors. theta energy: -111.687 Dist. restrs. and SS energy: 47.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1425.615445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.615445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.302259 (E_RNA) where: Base-Base interactions energy: -999.191 where: short stacking energy: -397.729 Base-Backbone interact. energy: -1.129 local terms energy: -473.982672 where: bonds (distance) C4'-P energy: -86.032 bonds (distance) P-C4' energy: -94.168 flat angles C4'-P-C4' energy: -100.577 flat angles P-C4'-P energy: -76.924 tors. eta vs tors. theta energy: -116.281 Dist. restrs. and SS energy: 48.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1281.600929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.600929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.277431 (E_RNA) where: Base-Base interactions energy: -879.710 where: short stacking energy: -382.399 Base-Backbone interact. energy: 1.896 local terms energy: -453.463839 where: bonds (distance) C4'-P energy: -78.489 bonds (distance) P-C4' energy: -84.219 flat angles C4'-P-C4' energy: -102.862 flat angles P-C4'-P energy: -60.068 tors. eta vs tors. theta energy: -127.826 Dist. restrs. and SS energy: 49.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1309.839861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.839861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.898998 (E_RNA) where: Base-Base interactions energy: -946.906 where: short stacking energy: -390.674 Base-Backbone interact. energy: -1.314 local terms energy: -408.678979 where: bonds (distance) C4'-P energy: -66.653 bonds (distance) P-C4' energy: -85.999 flat angles C4'-P-C4' energy: -88.416 flat angles P-C4'-P energy: -53.189 tors. eta vs tors. theta energy: -114.422 Dist. restrs. and SS energy: 47.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1241.890713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.890713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.098451 (E_RNA) where: Base-Base interactions energy: -882.421 where: short stacking energy: -375.310 Base-Backbone interact. energy: -0.595 local terms energy: -403.082337 where: bonds (distance) C4'-P energy: -75.139 bonds (distance) P-C4' energy: -66.052 flat angles C4'-P-C4' energy: -88.512 flat angles P-C4'-P energy: -61.301 tors. eta vs tors. theta energy: -112.078 Dist. restrs. and SS energy: 44.208 (S_DIST_RNA) chem. 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: -1209.795563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.795563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.484206 (E_RNA) where: Base-Base interactions energy: -849.448 where: short stacking energy: -343.070 Base-Backbone interact. energy: -0.065 local terms energy: -409.971619 where: bonds (distance) C4'-P energy: -74.608 bonds (distance) P-C4' energy: -88.704 flat angles C4'-P-C4' energy: -83.964 flat angles P-C4'-P energy: -63.390 tors. eta vs tors. theta energy: -99.306 Dist. restrs. and SS energy: 49.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1147.866139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.866139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.397399 (E_RNA) where: Base-Base interactions energy: -802.570 where: short stacking energy: -341.192 Base-Backbone interact. energy: -0.076 local terms energy: -386.750718 where: bonds (distance) C4'-P energy: -65.207 bonds (distance) P-C4' energy: -80.242 flat angles C4'-P-C4' energy: -88.576 flat angles P-C4'-P energy: -56.042 tors. eta vs tors. theta energy: -96.684 Dist. restrs. and SS energy: 41.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1083.090046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.090046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.518288 (E_RNA) where: Base-Base interactions energy: -726.109 where: short stacking energy: -308.619 Base-Backbone interact. energy: -1.652 local terms energy: -401.757724 where: bonds (distance) C4'-P energy: -67.617 bonds (distance) P-C4' energy: -91.341 flat angles C4'-P-C4' energy: -95.444 flat angles P-C4'-P energy: -55.230 tors. eta vs tors. theta energy: -92.125 Dist. restrs. and SS energy: 46.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1004.218475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.218475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.897051 (E_RNA) where: Base-Base interactions energy: -710.200 where: short stacking energy: -277.119 Base-Backbone interact. energy: 0.574 local terms energy: -348.271696 where: bonds (distance) C4'-P energy: -74.511 bonds (distance) P-C4' energy: -69.062 flat angles C4'-P-C4' energy: -82.153 flat angles P-C4'-P energy: -51.157 tors. eta vs tors. theta energy: -71.389 Dist. restrs. and SS energy: 53.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1516.953512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.953512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.895042 (E_RNA) where: Base-Base interactions energy: -1057.534 where: short stacking energy: -457.800 Base-Backbone interact. energy: -0.961 local terms energy: -506.400111 where: bonds (distance) C4'-P energy: -91.245 bonds (distance) P-C4' energy: -98.640 flat angles C4'-P-C4' energy: -100.513 flat angles P-C4'-P energy: -77.169 tors. eta vs tors. theta energy: -138.832 Dist. restrs. and SS energy: 47.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1430.114908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.114908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.327687 (E_RNA) where: Base-Base interactions energy: -1007.652 where: short stacking energy: -422.834 Base-Backbone interact. energy: -0.988 local terms energy: -470.688171 where: bonds (distance) C4'-P energy: -96.571 bonds (distance) P-C4' energy: -88.636 flat angles C4'-P-C4' energy: -101.375 flat angles P-C4'-P energy: -64.881 tors. eta vs tors. theta energy: -119.225 Dist. restrs. and SS energy: 49.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1422.378548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.378548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.407532 (E_RNA) where: Base-Base interactions energy: -998.884 where: short stacking energy: -431.417 Base-Backbone interact. energy: -0.957 local terms energy: -468.566872 where: bonds (distance) C4'-P energy: -70.218 bonds (distance) P-C4' energy: -96.286 flat angles C4'-P-C4' energy: -102.894 flat angles P-C4'-P energy: -66.908 tors. eta vs tors. theta energy: -132.261 Dist. restrs. and SS energy: 46.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1269.665539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.665539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.315950 (E_RNA) where: Base-Base interactions energy: -893.416 where: short stacking energy: -369.077 Base-Backbone interact. energy: -3.245 local terms energy: -416.654234 where: bonds (distance) C4'-P energy: -80.442 bonds (distance) P-C4' energy: -66.297 flat angles C4'-P-C4' energy: -98.728 flat angles P-C4'-P energy: -64.267 tors. eta vs tors. theta energy: -106.921 Dist. restrs. and SS energy: 43.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1311.369035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.369035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.713938 (E_RNA) where: Base-Base interactions energy: -929.122 where: short stacking energy: -396.735 Base-Backbone interact. energy: -1.901 local terms energy: -431.690488 where: bonds (distance) C4'-P energy: -66.973 bonds (distance) P-C4' energy: -96.541 flat angles C4'-P-C4' energy: -91.194 flat angles P-C4'-P energy: -55.615 tors. eta vs tors. theta energy: -121.367 Dist. restrs. and SS energy: 51.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1294.355259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.355259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.943207 (E_RNA) where: Base-Base interactions energy: -920.053 where: short stacking energy: -388.721 Base-Backbone interact. energy: 0.115 local terms energy: -418.005226 where: bonds (distance) C4'-P energy: -73.700 bonds (distance) P-C4' energy: -82.123 flat angles C4'-P-C4' energy: -88.175 flat angles P-C4'-P energy: -62.816 tors. eta vs tors. theta energy: -111.192 Dist. restrs. and SS energy: 43.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1239.587055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.587055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.562417 (E_RNA) where: Base-Base interactions energy: -877.438 where: short stacking energy: -373.766 Base-Backbone interact. energy: -1.435 local terms energy: -406.690166 where: bonds (distance) C4'-P energy: -70.634 bonds (distance) P-C4' energy: -85.846 flat angles C4'-P-C4' energy: -83.174 flat angles P-C4'-P energy: -57.969 tors. eta vs tors. theta energy: -109.067 Dist. restrs. and SS energy: 45.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1118.280007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.280007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.674384 (E_RNA) where: Base-Base interactions energy: -807.122 where: short stacking energy: -337.813 Base-Backbone interact. energy: -0.446 local terms energy: -353.106013 where: bonds (distance) C4'-P energy: -62.307 bonds (distance) P-C4' energy: -70.266 flat angles C4'-P-C4' energy: -81.622 flat angles P-C4'-P energy: -51.908 tors. eta vs tors. theta energy: -87.003 Dist. restrs. and SS energy: 42.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1140.174991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.174991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.895580 (E_RNA) where: Base-Base interactions energy: -800.042 where: short stacking energy: -321.052 Base-Backbone interact. energy: -0.452 local terms energy: -385.401139 where: bonds (distance) C4'-P energy: -83.141 bonds (distance) P-C4' energy: -80.899 flat angles C4'-P-C4' energy: -90.051 flat angles P-C4'-P energy: -39.390 tors. eta vs tors. theta energy: -91.920 Dist. restrs. and SS energy: 45.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -992.507765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.507765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.337940 (E_RNA) where: Base-Base interactions energy: -674.114 where: short stacking energy: -275.906 Base-Backbone interact. energy: -1.257 local terms energy: -358.966644 where: bonds (distance) C4'-P energy: -80.167 bonds (distance) P-C4' energy: -81.629 flat angles C4'-P-C4' energy: -78.238 flat angles P-C4'-P energy: -47.972 tors. eta vs tors. theta energy: -70.961 Dist. restrs. and SS energy: 41.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1496.344430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.344430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.457746 (E_RNA) where: Base-Base interactions energy: -1053.911 where: short stacking energy: -456.184 Base-Backbone interact. energy: -3.890 local terms energy: -485.657364 where: bonds (distance) C4'-P energy: -87.664 bonds (distance) P-C4' energy: -78.261 flat angles C4'-P-C4' energy: -105.171 flat angles P-C4'-P energy: -72.630 tors. eta vs tors. theta energy: -141.931 Dist. restrs. and SS energy: 47.113 (S_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: 34 Temperature: 0.950000 Total energy: -1427.559185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.559185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.412062 (E_RNA) where: Base-Base interactions energy: -1002.136 where: short stacking energy: -425.892 Base-Backbone interact. energy: -1.604 local terms energy: -469.671905 where: bonds (distance) C4'-P energy: -88.638 bonds (distance) P-C4' energy: -85.881 flat angles C4'-P-C4' energy: -91.958 flat angles P-C4'-P energy: -73.316 tors. eta vs tors. theta energy: -129.878 Dist. restrs. and SS energy: 45.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1434.453532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.453532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.082410 (E_RNA) where: Base-Base interactions energy: -1009.939 where: short stacking energy: -420.383 Base-Backbone interact. energy: -1.107 local terms energy: -466.036267 where: bonds (distance) C4'-P energy: -84.755 bonds (distance) P-C4' energy: -87.708 flat angles C4'-P-C4' energy: -96.375 flat angles P-C4'-P energy: -66.063 tors. eta vs tors. theta energy: -131.135 Dist. restrs. and SS energy: 42.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1296.970696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.970696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.035471 (E_RNA) where: Base-Base interactions energy: -899.276 where: short stacking energy: -386.975 Base-Backbone interact. energy: -2.413 local terms energy: -444.346210 where: bonds (distance) C4'-P energy: -76.420 bonds (distance) P-C4' energy: -82.504 flat angles C4'-P-C4' energy: -99.333 flat angles P-C4'-P energy: -65.701 tors. eta vs tors. theta energy: -120.387 Dist. restrs. and SS energy: 49.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1343.675009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.675009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.011552 (E_RNA) where: Base-Base interactions energy: -964.781 where: short stacking energy: -392.326 Base-Backbone interact. energy: -0.320 local terms energy: -428.909904 where: bonds (distance) C4'-P energy: -85.115 bonds (distance) P-C4' energy: -80.746 flat angles C4'-P-C4' energy: -88.354 flat angles P-C4'-P energy: -57.518 tors. eta vs tors. theta energy: -117.178 Dist. restrs. and SS energy: 50.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1289.756128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.756128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.398050 (E_RNA) where: Base-Base interactions energy: -948.213 where: short stacking energy: -398.045 Base-Backbone interact. energy: 1.539 local terms energy: -386.723510 where: bonds (distance) C4'-P energy: -54.009 bonds (distance) P-C4' energy: -83.458 flat angles C4'-P-C4' energy: -89.502 flat angles P-C4'-P energy: -47.991 tors. eta vs tors. theta energy: -111.764 Dist. restrs. and SS energy: 43.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1245.335340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.335340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.968078 (E_RNA) where: Base-Base interactions energy: -892.873 where: short stacking energy: -382.539 Base-Backbone interact. energy: 0.321 local terms energy: -402.415371 where: bonds (distance) C4'-P energy: -62.703 bonds (distance) P-C4' energy: -83.274 flat angles C4'-P-C4' energy: -88.482 flat angles P-C4'-P energy: -59.514 tors. eta vs tors. theta energy: -108.441 Dist. restrs. and SS energy: 49.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1132.274146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.274146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.983378 (E_RNA) where: Base-Base interactions energy: -810.372 where: short stacking energy: -352.093 Base-Backbone interact. energy: -0.629 local terms energy: -359.982280 where: bonds (distance) C4'-P energy: -72.941 bonds (distance) P-C4' energy: -70.124 flat angles C4'-P-C4' energy: -78.299 flat angles P-C4'-P energy: -42.855 tors. eta vs tors. theta energy: -95.763 Dist. restrs. and SS energy: 38.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1125.090537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.090537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.665418 (E_RNA) where: Base-Base interactions energy: -798.717 where: short stacking energy: -332.760 Base-Backbone interact. energy: -0.937 local terms energy: -379.011409 where: bonds (distance) C4'-P energy: -65.246 bonds (distance) P-C4' energy: -79.001 flat angles C4'-P-C4' energy: -85.616 flat angles P-C4'-P energy: -54.543 tors. eta vs tors. theta energy: -94.606 Dist. restrs. and SS energy: 53.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1068.668265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.668265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.731869 (E_RNA) where: Base-Base interactions energy: -737.264 where: short stacking energy: -287.028 Base-Backbone interact. energy: 0.218 local terms energy: -373.685411 where: bonds (distance) C4'-P energy: -79.193 bonds (distance) P-C4' energy: -70.727 flat angles C4'-P-C4' energy: -83.628 flat angles P-C4'-P energy: -46.427 tors. eta vs tors. theta energy: -93.711 Dist. restrs. and SS energy: 42.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1503.157266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.157266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.366396 (E_RNA) where: Base-Base interactions energy: -1038.779 where: short stacking energy: -441.036 Base-Backbone interact. energy: -0.706 local terms energy: -508.881004 where: bonds (distance) C4'-P energy: -97.183 bonds (distance) P-C4' energy: -95.663 flat angles C4'-P-C4' energy: -109.501 flat angles P-C4'-P energy: -69.165 tors. eta vs tors. theta energy: -137.369 Dist. restrs. and SS energy: 45.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1447.483309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.483309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.046205 (E_RNA) where: Base-Base interactions energy: -1009.672 where: short stacking energy: -436.972 Base-Backbone interact. energy: -1.665 local terms energy: -478.709761 where: bonds (distance) C4'-P energy: -80.488 bonds (distance) P-C4' energy: -97.597 flat angles C4'-P-C4' energy: -97.638 flat angles P-C4'-P energy: -67.921 tors. eta vs tors. theta energy: -135.066 Dist. restrs. and SS energy: 42.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1403.863067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.863067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.849223 (E_RNA) where: Base-Base interactions energy: -1000.032 where: short stacking energy: -403.340 Base-Backbone interact. energy: -0.766 local terms energy: -453.051939 where: bonds (distance) C4'-P energy: -82.872 bonds (distance) P-C4' energy: -87.874 flat angles C4'-P-C4' energy: -97.167 flat angles P-C4'-P energy: -65.273 tors. eta vs tors. theta energy: -119.865 Dist. restrs. and SS energy: 49.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1364.067645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.067645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.750133 (E_RNA) where: Base-Base interactions energy: -986.914 where: short stacking energy: -416.545 Base-Backbone interact. energy: -1.633 local terms energy: -424.202878 where: bonds (distance) C4'-P energy: -72.863 bonds (distance) P-C4' energy: -77.280 flat angles C4'-P-C4' energy: -99.490 flat angles P-C4'-P energy: -57.703 tors. eta vs tors. theta energy: -116.866 Dist. restrs. and SS energy: 48.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1248.681893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.681893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.349998 (E_RNA) where: Base-Base interactions energy: -875.285 where: short stacking energy: -386.227 Base-Backbone interact. energy: -0.828 local terms energy: -421.237355 where: bonds (distance) C4'-P energy: -73.782 bonds (distance) P-C4' energy: -81.216 flat angles C4'-P-C4' energy: -98.928 flat angles P-C4'-P energy: -57.241 tors. eta vs tors. theta energy: -110.071 Dist. restrs. and SS energy: 48.668 (S_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: 35 Temperature: 1.150000 Total energy: -1255.835323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.835323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.985535 (E_RNA) where: Base-Base interactions energy: -885.397 where: short stacking energy: -362.461 Base-Backbone interact. energy: -1.883 local terms energy: -412.705754 where: bonds (distance) C4'-P energy: -76.472 bonds (distance) P-C4' energy: -88.591 flat angles C4'-P-C4' energy: -76.909 flat angles P-C4'-P energy: -56.553 tors. eta vs tors. theta energy: -114.182 Dist. restrs. and SS energy: 44.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1235.367994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.367994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.894547 (E_RNA) where: Base-Base interactions energy: -888.659 where: short stacking energy: -363.551 Base-Backbone interact. energy: -0.221 local terms energy: -400.014757 where: bonds (distance) C4'-P energy: -68.895 bonds (distance) P-C4' energy: -85.817 flat angles C4'-P-C4' energy: -90.457 flat angles P-C4'-P energy: -53.169 tors. eta vs tors. theta energy: -101.678 Dist. restrs. and SS energy: 53.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1144.732481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.732481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.613240 (E_RNA) where: Base-Base interactions energy: -804.607 where: short stacking energy: -326.908 Base-Backbone interact. energy: -1.227 local terms energy: -379.778663 where: bonds (distance) C4'-P energy: -73.794 bonds (distance) P-C4' energy: -67.622 flat angles C4'-P-C4' energy: -79.729 flat angles P-C4'-P energy: -52.189 tors. eta vs tors. theta energy: -106.444 Dist. restrs. and SS energy: 40.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1108.584448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.584448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.656318 (E_RNA) where: Base-Base interactions energy: -800.942 where: short stacking energy: -319.371 Base-Backbone interact. energy: -0.477 local terms energy: -362.237285 where: bonds (distance) C4'-P energy: -63.549 bonds (distance) P-C4' energy: -72.151 flat angles C4'-P-C4' energy: -91.990 flat angles P-C4'-P energy: -44.120 tors. eta vs tors. theta energy: -90.427 Dist. restrs. and SS energy: 55.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1097.236898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.236898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.567013 (E_RNA) where: Base-Base interactions energy: -760.543 where: short stacking energy: -296.633 Base-Backbone interact. energy: -1.727 local terms energy: -377.296434 where: bonds (distance) C4'-P energy: -72.811 bonds (distance) P-C4' energy: -79.538 flat angles C4'-P-C4' energy: -82.811 flat angles P-C4'-P energy: -48.765 tors. eta vs tors. theta energy: -93.371 Dist. restrs. and SS energy: 42.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1501.118167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.118167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.647736 (E_RNA) where: Base-Base interactions energy: -1051.313 where: short stacking energy: -433.206 Base-Backbone interact. energy: -1.468 local terms energy: -492.867212 where: bonds (distance) C4'-P energy: -80.640 bonds (distance) P-C4' energy: -94.847 flat angles C4'-P-C4' energy: -102.924 flat angles P-C4'-P energy: -72.773 tors. eta vs tors. theta energy: -141.683 Dist. restrs. and SS energy: 44.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1466.464259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.464259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.669834 (E_RNA) where: Base-Base interactions energy: -1032.588 where: short stacking energy: -450.673 Base-Backbone interact. energy: -2.144 local terms energy: -477.937938 where: bonds (distance) C4'-P energy: -88.942 bonds (distance) P-C4' energy: -84.599 flat angles C4'-P-C4' energy: -97.864 flat angles P-C4'-P energy: -69.124 tors. eta vs tors. theta energy: -137.409 Dist. restrs. and SS energy: 46.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1404.429714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.429714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.410631 (E_RNA) where: Base-Base interactions energy: -992.303 where: short stacking energy: -401.973 Base-Backbone interact. energy: 0.220 local terms energy: -463.327370 where: bonds (distance) C4'-P energy: -92.079 bonds (distance) P-C4' energy: -76.544 flat angles C4'-P-C4' energy: -101.591 flat angles P-C4'-P energy: -66.941 tors. eta vs tors. theta energy: -126.174 Dist. restrs. and SS energy: 50.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1380.708086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.708086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.844521 (E_RNA) where: Base-Base interactions energy: -973.918 where: short stacking energy: -394.042 Base-Backbone interact. energy: -2.252 local terms energy: -452.674846 where: bonds (distance) C4'-P energy: -76.740 bonds (distance) P-C4' energy: -98.821 flat angles C4'-P-C4' energy: -95.423 flat angles P-C4'-P energy: -61.179 tors. eta vs tors. theta energy: -120.511 Dist. restrs. and SS energy: 48.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1256.664907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.664907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.309910 (E_RNA) where: Base-Base interactions energy: -867.500 where: short stacking energy: -392.905 Base-Backbone interact. energy: -1.924 local terms energy: -431.885824 where: bonds (distance) C4'-P energy: -72.995 bonds (distance) P-C4' energy: -85.193 flat angles C4'-P-C4' energy: -93.950 flat angles P-C4'-P energy: -62.564 tors. eta vs tors. theta energy: -117.184 Dist. restrs. and SS energy: 44.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1248.877721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.877721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.005976 (E_RNA) where: Base-Base interactions energy: -872.661 where: short stacking energy: -364.936 Base-Backbone interact. energy: -1.309 local terms energy: -416.035619 where: bonds (distance) C4'-P energy: -78.800 bonds (distance) P-C4' energy: -84.538 flat angles C4'-P-C4' energy: -85.836 flat angles P-C4'-P energy: -51.897 tors. eta vs tors. theta energy: -114.965 Dist. restrs. and SS energy: 41.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1236.865525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.865525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.268659 (E_RNA) where: Base-Base interactions energy: -851.026 where: short stacking energy: -350.799 Base-Backbone interact. energy: -1.044 local terms energy: -438.198963 where: bonds (distance) C4'-P energy: -82.309 bonds (distance) P-C4' energy: -88.160 flat angles C4'-P-C4' energy: -86.724 flat angles P-C4'-P energy: -60.679 tors. eta vs tors. theta energy: -120.327 Dist. restrs. and SS energy: 53.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1156.140343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.140343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.363300 (E_RNA) where: Base-Base interactions energy: -813.657 where: short stacking energy: -350.110 Base-Backbone interact. energy: -1.277 local terms energy: -387.429349 where: bonds (distance) C4'-P energy: -72.123 bonds (distance) P-C4' energy: -80.315 flat angles C4'-P-C4' energy: -88.164 flat angles P-C4'-P energy: -48.441 tors. eta vs tors. theta energy: -98.387 Dist. restrs. and SS energy: 46.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1159.490003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.490003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.612296 (E_RNA) where: Base-Base interactions energy: -842.269 where: short stacking energy: -334.793 Base-Backbone interact. energy: -0.471 local terms energy: -362.872239 where: bonds (distance) C4'-P energy: -64.567 bonds (distance) P-C4' energy: -68.775 flat angles C4'-P-C4' energy: -70.492 flat angles P-C4'-P energy: -48.732 tors. eta vs tors. theta energy: -110.307 Dist. restrs. and SS energy: 46.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1016.679486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.679486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.402366 (E_RNA) where: Base-Base interactions energy: -739.501 where: short stacking energy: -290.626 Base-Backbone interact. energy: 4.834 local terms energy: -327.735745 where: bonds (distance) C4'-P energy: -60.597 bonds (distance) P-C4' energy: -70.187 flat angles C4'-P-C4' energy: -85.904 flat angles P-C4'-P energy: -39.089 tors. eta vs tors. theta energy: -71.959 Dist. restrs. and SS energy: 45.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1521.466889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.466889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.753279 (E_RNA) where: Base-Base interactions energy: -1053.614 where: short stacking energy: -455.678 Base-Backbone interact. energy: 0.329 local terms energy: -511.467648 where: bonds (distance) C4'-P energy: -97.677 bonds (distance) P-C4' energy: -87.620 flat angles C4'-P-C4' energy: -104.060 flat angles P-C4'-P energy: -71.201 tors. eta vs tors. theta energy: -150.910 Dist. restrs. and SS energy: 43.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1460.686693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.686693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.605226 (E_RNA) where: Base-Base interactions energy: -1035.217 where: short stacking energy: -442.325 Base-Backbone interact. energy: -1.766 local terms energy: -468.622013 where: bonds (distance) C4'-P energy: -73.602 bonds (distance) P-C4' energy: -85.657 flat angles C4'-P-C4' energy: -103.579 flat angles P-C4'-P energy: -73.503 tors. eta vs tors. theta energy: -132.281 Dist. restrs. and SS energy: 44.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1394.660711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.660711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.047510 (E_RNA) where: Base-Base interactions energy: -980.602 where: short stacking energy: -418.247 Base-Backbone interact. energy: -1.433 local terms energy: -464.011687 where: bonds (distance) C4'-P energy: -82.476 bonds (distance) P-C4' energy: -87.030 flat angles C4'-P-C4' energy: -108.053 flat angles P-C4'-P energy: -61.013 tors. eta vs tors. theta energy: -125.440 Dist. restrs. and SS energy: 51.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1394.029920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.029920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.073247 (E_RNA) where: Base-Base interactions energy: -987.966 where: short stacking energy: -414.006 Base-Backbone interact. energy: 0.926 local terms energy: -456.032568 where: bonds (distance) C4'-P energy: -80.893 bonds (distance) P-C4' energy: -90.575 flat angles C4'-P-C4' energy: -90.500 flat angles P-C4'-P energy: -69.475 tors. eta vs tors. theta energy: -124.589 Dist. restrs. and SS energy: 49.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1274.398217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.398217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.545877 (E_RNA) where: Base-Base interactions energy: -870.750 where: short stacking energy: -361.768 Base-Backbone interact. energy: -1.178 local terms energy: -447.618300 where: bonds (distance) C4'-P energy: -81.281 bonds (distance) P-C4' energy: -82.703 flat angles C4'-P-C4' energy: -99.057 flat angles P-C4'-P energy: -61.690 tors. eta vs tors. theta energy: -122.888 Dist. restrs. and SS energy: 45.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1255.706616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.706616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.495827 (E_RNA) where: Base-Base interactions energy: -889.392 where: short stacking energy: -363.224 Base-Backbone interact. energy: -0.540 local terms energy: -411.563565 where: bonds (distance) C4'-P energy: -87.122 bonds (distance) P-C4' energy: -76.475 flat angles C4'-P-C4' energy: -93.244 flat angles P-C4'-P energy: -48.525 tors. eta vs tors. theta energy: -106.196 Dist. restrs. and SS energy: 45.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1211.875485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.875485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.276602 (E_RNA) where: Base-Base interactions energy: -872.125 where: short stacking energy: -366.016 Base-Backbone interact. energy: -1.168 local terms energy: -387.982650 where: bonds (distance) C4'-P energy: -80.204 bonds (distance) P-C4' energy: -71.083 flat angles C4'-P-C4' energy: -76.857 flat angles P-C4'-P energy: -56.469 tors. eta vs tors. theta energy: -103.369 Dist. restrs. and SS energy: 49.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1208.762891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.762891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.414186 (E_RNA) where: Base-Base interactions energy: -885.386 where: short stacking energy: -364.335 Base-Backbone interact. energy: 3.212 local terms energy: -375.239585 where: bonds (distance) C4'-P energy: -58.488 bonds (distance) P-C4' energy: -70.688 flat angles C4'-P-C4' energy: -83.721 flat angles P-C4'-P energy: -57.539 tors. eta vs tors. theta energy: -104.804 Dist. restrs. and SS energy: 48.651 (S_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: 37 Temperature: 1.300000 Total energy: -1140.037479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.037479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.304640 (E_RNA) where: Base-Base interactions energy: -779.197 where: short stacking energy: -330.840 Base-Backbone interact. energy: -3.146 local terms energy: -407.960986 where: bonds (distance) C4'-P energy: -79.050 bonds (distance) P-C4' energy: -79.594 flat angles C4'-P-C4' energy: -83.805 flat angles P-C4'-P energy: -58.327 tors. eta vs tors. theta energy: -107.185 Dist. restrs. and SS energy: 50.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -998.635905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.635905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.094856 (E_RNA) where: Base-Base interactions energy: -745.831 where: short stacking energy: -290.524 Base-Backbone interact. energy: 2.228 local terms energy: -310.492374 where: bonds (distance) C4'-P energy: -63.122 bonds (distance) P-C4' energy: -66.677 flat angles C4'-P-C4' energy: -64.699 flat angles P-C4'-P energy: -51.632 tors. eta vs tors. theta energy: -64.363 Dist. restrs. and SS energy: 55.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1506.486149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.486149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.350635 (E_RNA) where: Base-Base interactions energy: -1041.695 where: short stacking energy: -459.422 Base-Backbone interact. energy: -3.197 local terms energy: -505.458741 where: bonds (distance) C4'-P energy: -90.103 bonds (distance) P-C4' energy: -93.422 flat angles C4'-P-C4' energy: -101.011 flat angles P-C4'-P energy: -76.912 tors. eta vs tors. theta energy: -144.011 Dist. restrs. and SS energy: 43.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1481.447901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.447901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.554351 (E_RNA) where: Base-Base interactions energy: -1052.885 where: short stacking energy: -461.497 Base-Backbone interact. energy: -1.057 local terms energy: -472.612921 where: bonds (distance) C4'-P energy: -83.098 bonds (distance) P-C4' energy: -77.594 flat angles C4'-P-C4' energy: -106.957 flat angles P-C4'-P energy: -67.321 tors. eta vs tors. theta energy: -137.643 Dist. restrs. and SS energy: 45.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1398.319322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.319322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.954846 (E_RNA) where: Base-Base interactions energy: -995.553 where: short stacking energy: -400.249 Base-Backbone interact. energy: -1.670 local terms energy: -454.731247 where: bonds (distance) C4'-P energy: -78.773 bonds (distance) P-C4' energy: -82.832 flat angles C4'-P-C4' energy: -99.849 flat angles P-C4'-P energy: -64.439 tors. eta vs tors. theta energy: -128.838 Dist. restrs. and SS energy: 53.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1353.161030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.161030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.897957 (E_RNA) where: Base-Base interactions energy: -959.443 where: short stacking energy: -386.053 Base-Backbone interact. energy: 1.244 local terms energy: -444.698655 where: bonds (distance) C4'-P energy: -73.982 bonds (distance) P-C4' energy: -87.874 flat angles C4'-P-C4' energy: -101.568 flat angles P-C4'-P energy: -61.708 tors. eta vs tors. theta energy: -119.566 Dist. restrs. and SS energy: 49.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1313.381687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.381687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.977469 (E_RNA) where: Base-Base interactions energy: -920.069 where: short stacking energy: -381.975 Base-Backbone interact. energy: 2.300 local terms energy: -440.208810 where: bonds (distance) C4'-P energy: -85.518 bonds (distance) P-C4' energy: -88.275 flat angles C4'-P-C4' energy: -87.474 flat angles P-C4'-P energy: -62.722 tors. eta vs tors. theta energy: -116.219 Dist. restrs. and SS energy: 44.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1216.184610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.184610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.069675 (E_RNA) where: Base-Base interactions energy: -838.251 where: short stacking energy: -354.494 Base-Backbone interact. energy: -2.730 local terms energy: -420.088811 where: bonds (distance) C4'-P energy: -79.174 bonds (distance) P-C4' energy: -92.962 flat angles C4'-P-C4' energy: -87.506 flat angles P-C4'-P energy: -59.840 tors. eta vs tors. theta energy: -100.607 Dist. restrs. and SS energy: 44.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1224.695314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.695314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.448759 (E_RNA) where: Base-Base interactions energy: -888.081 where: short stacking energy: -368.537 Base-Backbone interact. energy: -2.759 local terms energy: -382.608759 where: bonds (distance) C4'-P energy: -77.564 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -79.129 flat angles P-C4'-P energy: -54.141 tors. eta vs tors. theta energy: -104.675 Dist. restrs. and SS energy: 48.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1162.889237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.889237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.660347 (E_RNA) where: Base-Base interactions energy: -829.433 where: short stacking energy: -340.995 Base-Backbone interact. energy: -1.785 local terms energy: -374.442684 where: bonds (distance) C4'-P energy: -65.834 bonds (distance) P-C4' energy: -78.033 flat angles C4'-P-C4' energy: -83.514 flat angles P-C4'-P energy: -48.048 tors. eta vs tors. theta energy: -99.014 Dist. restrs. and SS energy: 42.771 (S_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: 38 Temperature: 1.300000 Total energy: -1112.879995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.879995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.400995 (E_RNA) where: Base-Base interactions energy: -794.177 where: short stacking energy: -341.010 Base-Backbone interact. energy: -0.590 local terms energy: -365.634121 where: bonds (distance) C4'-P energy: -67.871 bonds (distance) P-C4' energy: -74.287 flat angles C4'-P-C4' energy: -78.654 flat angles P-C4'-P energy: -39.868 tors. eta vs tors. theta energy: -104.955 Dist. restrs. and SS energy: 47.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1061.820552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.820552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.177863 (E_RNA) where: Base-Base interactions energy: -750.745 where: short stacking energy: -311.791 Base-Backbone interact. energy: -0.641 local terms energy: -352.791925 where: bonds (distance) C4'-P energy: -75.262 bonds (distance) P-C4' energy: -82.817 flat angles C4'-P-C4' energy: -79.025 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -77.780 Dist. restrs. and SS energy: 42.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1490.036608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.036608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.414317 (E_RNA) where: Base-Base interactions energy: -1036.163 where: short stacking energy: -442.946 Base-Backbone interact. energy: -2.502 local terms energy: -493.749689 where: bonds (distance) C4'-P energy: -89.041 bonds (distance) P-C4' energy: -89.524 flat angles C4'-P-C4' energy: -104.959 flat angles P-C4'-P energy: -78.084 tors. eta vs tors. theta energy: -132.142 Dist. restrs. and SS energy: 42.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1483.207801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.207801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.211023 (E_RNA) where: Base-Base interactions energy: -1033.211 where: short stacking energy: -450.971 Base-Backbone interact. energy: -2.694 local terms energy: -492.306125 where: bonds (distance) C4'-P energy: -88.277 bonds (distance) P-C4' energy: -94.398 flat angles C4'-P-C4' energy: -95.721 flat angles P-C4'-P energy: -66.902 tors. eta vs tors. theta energy: -147.008 Dist. restrs. and SS energy: 45.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1426.921985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.921985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.315735 (E_RNA) where: Base-Base interactions energy: -995.207 where: short stacking energy: -437.784 Base-Backbone interact. energy: -1.121 local terms energy: -484.987055 where: bonds (distance) C4'-P energy: -87.106 bonds (distance) P-C4' energy: -89.170 flat angles C4'-P-C4' energy: -100.880 flat angles P-C4'-P energy: -76.369 tors. eta vs tors. theta energy: -131.462 Dist. restrs. and SS energy: 54.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1382.378744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.378744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.536093 (E_RNA) where: Base-Base interactions energy: -971.772 where: short stacking energy: -411.101 Base-Backbone interact. energy: -2.487 local terms energy: -458.277430 where: bonds (distance) C4'-P energy: -82.197 bonds (distance) P-C4' energy: -80.665 flat angles C4'-P-C4' energy: -98.194 flat angles P-C4'-P energy: -67.548 tors. eta vs tors. theta energy: -129.673 Dist. restrs. and SS energy: 50.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1315.695701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.695701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.417278 (E_RNA) where: Base-Base interactions energy: -933.201 where: short stacking energy: -413.864 Base-Backbone interact. energy: -0.812 local terms energy: -425.404293 where: bonds (distance) C4'-P energy: -85.855 bonds (distance) P-C4' energy: -66.522 flat angles C4'-P-C4' energy: -90.037 flat angles P-C4'-P energy: -62.258 tors. eta vs tors. theta energy: -120.732 Dist. restrs. and SS energy: 43.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1230.009649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.009649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.160032 (E_RNA) where: Base-Base interactions energy: -871.734 where: short stacking energy: -409.282 Base-Backbone interact. energy: -1.989 local terms energy: -398.437208 where: bonds (distance) C4'-P energy: -58.464 bonds (distance) P-C4' energy: -78.368 flat angles C4'-P-C4' energy: -82.807 flat angles P-C4'-P energy: -63.257 tors. eta vs tors. theta energy: -115.541 Dist. restrs. and SS energy: 42.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1234.667148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.667148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.445883 (E_RNA) where: Base-Base interactions energy: -879.443 where: short stacking energy: -371.213 Base-Backbone interact. energy: -1.862 local terms energy: -398.141528 where: bonds (distance) C4'-P energy: -77.687 bonds (distance) P-C4' energy: -71.441 flat angles C4'-P-C4' energy: -95.069 flat angles P-C4'-P energy: -43.679 tors. eta vs tors. theta energy: -110.265 Dist. restrs. and SS energy: 44.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1121.400478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.400478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.350627 (E_RNA) where: Base-Base interactions energy: -788.214 where: short stacking energy: -325.040 Base-Backbone interact. energy: -1.742 local terms energy: -381.394636 where: bonds (distance) C4'-P energy: -62.747 bonds (distance) P-C4' energy: -89.596 flat angles C4'-P-C4' energy: -80.811 flat angles P-C4'-P energy: -60.183 tors. eta vs tors. theta energy: -88.058 Dist. restrs. and SS energy: 49.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1147.678673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.678673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.256647 (E_RNA) where: Base-Base interactions energy: -793.927 where: short stacking energy: -356.971 Base-Backbone interact. energy: 0.759 local terms energy: -409.088766 where: bonds (distance) C4'-P energy: -78.263 bonds (distance) P-C4' energy: -81.162 flat angles C4'-P-C4' energy: -86.442 flat angles P-C4'-P energy: -61.595 tors. eta vs tors. theta energy: -101.627 Dist. restrs. and SS energy: 54.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1039.292610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.292610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.744885 (E_RNA) where: Base-Base interactions energy: -744.961 where: short stacking energy: -301.578 Base-Backbone interact. energy: 9.726 local terms energy: -347.509097 where: bonds (distance) C4'-P energy: -70.817 bonds (distance) P-C4' energy: -60.797 flat angles C4'-P-C4' energy: -92.399 flat angles P-C4'-P energy: -41.777 tors. eta vs tors. theta energy: -81.719 Dist. restrs. and SS energy: 43.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1516.179501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.179501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.086919 (E_RNA) where: Base-Base interactions energy: -1061.465 where: short stacking energy: -469.279 Base-Backbone interact. energy: -0.642 local terms energy: -499.979302 where: bonds (distance) C4'-P energy: -91.251 bonds (distance) P-C4' energy: -82.334 flat angles C4'-P-C4' energy: -107.384 flat angles P-C4'-P energy: -70.310 tors. eta vs tors. theta energy: -148.699 Dist. restrs. and SS energy: 45.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1525.517788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.517788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.937898 (E_RNA) where: Base-Base interactions energy: -1067.298 where: short stacking energy: -465.686 Base-Backbone interact. energy: -1.808 local terms energy: -500.832583 where: bonds (distance) C4'-P energy: -83.815 bonds (distance) P-C4' energy: -91.667 flat angles C4'-P-C4' energy: -109.460 flat angles P-C4'-P energy: -73.856 tors. eta vs tors. theta energy: -142.035 Dist. restrs. and SS energy: 44.420 (S_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: 40 Temperature: 1.000000 Total energy: -1436.768545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.768545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.944537 (E_RNA) where: Base-Base interactions energy: -997.881 where: short stacking energy: -433.090 Base-Backbone interact. energy: -2.551 local terms energy: -496.513401 where: bonds (distance) C4'-P energy: -86.297 bonds (distance) P-C4' energy: -101.013 flat angles C4'-P-C4' energy: -103.617 flat angles P-C4'-P energy: -69.822 tors. eta vs tors. theta energy: -135.764 Dist. restrs. and SS energy: 60.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1357.920105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.920105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.298487 (E_RNA) where: Base-Base interactions energy: -951.971 where: short stacking energy: -392.450 Base-Backbone interact. energy: -1.311 local terms energy: -453.016905 where: bonds (distance) C4'-P energy: -74.468 bonds (distance) P-C4' energy: -87.112 flat angles C4'-P-C4' energy: -97.392 flat angles P-C4'-P energy: -74.659 tors. eta vs tors. theta energy: -119.386 Dist. restrs. and SS energy: 48.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1309.355297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.355297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.260620 (E_RNA) where: Base-Base interactions energy: -916.150 where: short stacking energy: -397.356 Base-Backbone interact. energy: -1.238 local terms energy: -434.872257 where: bonds (distance) C4'-P energy: -80.649 bonds (distance) P-C4' energy: -76.137 flat angles C4'-P-C4' energy: -95.222 flat angles P-C4'-P energy: -70.815 tors. eta vs tors. theta energy: -112.049 Dist. restrs. and SS energy: 42.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1210.536684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.536684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.893295 (E_RNA) where: Base-Base interactions energy: -866.913 where: short stacking energy: -384.945 Base-Backbone interact. energy: 0.530 local terms energy: -393.509805 where: bonds (distance) C4'-P energy: -66.906 bonds (distance) P-C4' energy: -67.892 flat angles C4'-P-C4' energy: -101.340 flat angles P-C4'-P energy: -57.292 tors. eta vs tors. theta energy: -100.080 Dist. restrs. and SS energy: 49.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1238.829426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.829426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.758394 (E_RNA) where: Base-Base interactions energy: -869.366 where: short stacking energy: -360.236 Base-Backbone interact. energy: 1.142 local terms energy: -414.534309 where: bonds (distance) C4'-P energy: -85.472 bonds (distance) P-C4' energy: -81.083 flat angles C4'-P-C4' energy: -88.665 flat angles P-C4'-P energy: -48.500 tors. eta vs tors. theta energy: -110.814 Dist. restrs. and SS energy: 43.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1099.598084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.598084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.424256 (E_RNA) where: Base-Base interactions energy: -746.308 where: short stacking energy: -307.166 Base-Backbone interact. energy: -1.445 local terms energy: -389.671606 where: bonds (distance) C4'-P energy: -76.028 bonds (distance) P-C4' energy: -79.493 flat angles C4'-P-C4' energy: -77.442 flat angles P-C4'-P energy: -60.144 tors. eta vs tors. theta energy: -96.564 Dist. restrs. and SS energy: 37.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1108.039912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.039912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.103924 (E_RNA) where: Base-Base interactions energy: -782.733 where: short stacking energy: -314.512 Base-Backbone interact. energy: 2.579 local terms energy: -375.950126 where: bonds (distance) C4'-P energy: -69.964 bonds (distance) P-C4' energy: -64.032 flat angles C4'-P-C4' energy: -83.873 flat angles P-C4'-P energy: -58.824 tors. eta vs tors. theta energy: -99.258 Dist. restrs. and SS energy: 48.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1029.895976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.895976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.085930 (E_RNA) where: Base-Base interactions energy: -747.925 where: short stacking energy: -291.881 Base-Backbone interact. energy: -1.499 local terms energy: -326.661814 where: bonds (distance) C4'-P energy: -60.157 bonds (distance) P-C4' energy: -65.779 flat angles C4'-P-C4' energy: -69.969 flat angles P-C4'-P energy: -48.210 tors. eta vs tors. theta energy: -82.547 Dist. restrs. and SS energy: 46.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1516.473133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.473133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.079630 (E_RNA) where: Base-Base interactions energy: -1044.140 where: short stacking energy: -465.911 Base-Backbone interact. energy: -0.347 local terms energy: -515.592559 where: bonds (distance) C4'-P energy: -99.534 bonds (distance) P-C4' energy: -90.156 flat angles C4'-P-C4' energy: -107.802 flat angles P-C4'-P energy: -70.894 tors. eta vs tors. theta energy: -147.206 Dist. restrs. and SS energy: 43.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1481.107721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.107721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.197336 (E_RNA) where: Base-Base interactions energy: -1025.334 where: short stacking energy: -439.855 Base-Backbone interact. energy: 4.108 local terms energy: -501.971061 where: bonds (distance) C4'-P energy: -97.408 bonds (distance) P-C4' energy: -91.619 flat angles C4'-P-C4' energy: -99.647 flat angles P-C4'-P energy: -71.559 tors. eta vs tors. theta energy: -141.738 Dist. restrs. and SS energy: 42.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1406.544951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.544951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.503606 (E_RNA) where: Base-Base interactions energy: -978.572 where: short stacking energy: -425.609 Base-Backbone interact. energy: -3.659 local terms energy: -481.272804 where: bonds (distance) C4'-P energy: -88.911 bonds (distance) P-C4' energy: -88.689 flat angles C4'-P-C4' energy: -107.652 flat angles P-C4'-P energy: -65.296 tors. eta vs tors. theta energy: -130.725 Dist. restrs. and SS energy: 56.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1341.348992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.348992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.028419 (E_RNA) where: Base-Base interactions energy: -958.348 where: short stacking energy: -410.788 Base-Backbone interact. energy: -1.241 local terms energy: -425.440029 where: bonds (distance) C4'-P energy: -78.965 bonds (distance) P-C4' energy: -77.691 flat angles C4'-P-C4' energy: -88.897 flat angles P-C4'-P energy: -53.643 tors. eta vs tors. theta energy: -126.244 Dist. restrs. and SS energy: 43.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1321.251198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.251198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.151949 (E_RNA) where: Base-Base interactions energy: -920.093 where: short stacking energy: -376.087 Base-Backbone interact. energy: 0.267 local terms energy: -449.325761 where: bonds (distance) C4'-P energy: -78.470 bonds (distance) P-C4' energy: -89.498 flat angles C4'-P-C4' energy: -99.536 flat angles P-C4'-P energy: -65.877 tors. eta vs tors. theta energy: -115.945 Dist. restrs. and SS energy: 47.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1214.855051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.855051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.235277 (E_RNA) where: Base-Base interactions energy: -859.605 where: short stacking energy: -367.915 Base-Backbone interact. energy: -1.708 local terms energy: -401.921976 where: bonds (distance) C4'-P energy: -74.338 bonds (distance) P-C4' energy: -85.762 flat angles C4'-P-C4' energy: -75.668 flat angles P-C4'-P energy: -56.660 tors. eta vs tors. theta energy: -109.493 Dist. restrs. and SS energy: 48.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1226.474595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.474595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.736025 (E_RNA) where: Base-Base interactions energy: -850.207 where: short stacking energy: -355.948 Base-Backbone interact. energy: -2.473 local terms energy: -411.055695 where: bonds (distance) C4'-P energy: -82.548 bonds (distance) P-C4' energy: -77.084 flat angles C4'-P-C4' energy: -86.795 flat angles P-C4'-P energy: -60.047 tors. eta vs tors. theta energy: -104.582 Dist. restrs. and SS energy: 37.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1197.458822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.458822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.220142 (E_RNA) where: Base-Base interactions energy: -848.705 where: short stacking energy: -362.637 Base-Backbone interact. energy: 1.525 local terms energy: -390.040112 where: bonds (distance) C4'-P energy: -80.441 bonds (distance) P-C4' energy: -72.364 flat angles C4'-P-C4' energy: -83.445 flat angles P-C4'-P energy: -52.144 tors. eta vs tors. theta energy: -101.646 Dist. restrs. and SS energy: 39.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1122.770947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.770947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.246909 (E_RNA) where: Base-Base interactions energy: -825.193 where: short stacking energy: -329.978 Base-Backbone interact. energy: -2.034 local terms energy: -344.020255 where: bonds (distance) C4'-P energy: -67.127 bonds (distance) P-C4' energy: -52.502 flat angles C4'-P-C4' energy: -80.810 flat angles P-C4'-P energy: -46.256 tors. eta vs tors. theta energy: -97.326 Dist. restrs. and SS energy: 48.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1055.109974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.109974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.799186 (E_RNA) where: Base-Base interactions energy: -759.253 where: short stacking energy: -300.522 Base-Backbone interact. energy: -2.193 local terms energy: -342.353007 where: bonds (distance) C4'-P energy: -70.744 bonds (distance) P-C4' energy: -64.610 flat angles C4'-P-C4' energy: -79.723 flat angles P-C4'-P energy: -40.843 tors. eta vs tors. theta energy: -86.433 Dist. restrs. and SS energy: 48.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1488.848274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.848274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.912149 (E_RNA) where: Base-Base interactions energy: -1030.214 where: short stacking energy: -444.969 Base-Backbone interact. energy: -1.518 local terms energy: -505.180416 where: bonds (distance) C4'-P energy: -91.677 bonds (distance) P-C4' energy: -96.558 flat angles C4'-P-C4' energy: -101.340 flat angles P-C4'-P energy: -71.402 tors. eta vs tors. theta energy: -144.204 Dist. restrs. and SS energy: 48.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1454.828131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.828131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.680481 (E_RNA) where: Base-Base interactions energy: -1008.292 where: short stacking energy: -427.157 Base-Backbone interact. energy: -0.993 local terms energy: -491.395207 where: bonds (distance) C4'-P energy: -93.755 bonds (distance) P-C4' energy: -99.695 flat angles C4'-P-C4' energy: -99.047 flat angles P-C4'-P energy: -66.206 tors. eta vs tors. theta energy: -132.691 Dist. restrs. and SS energy: 45.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1410.360144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.360144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.271866 (E_RNA) where: Base-Base interactions energy: -1007.310 where: short stacking energy: -420.701 Base-Backbone interact. energy: -1.535 local terms energy: -449.427125 where: bonds (distance) C4'-P energy: -82.094 bonds (distance) P-C4' energy: -85.827 flat angles C4'-P-C4' energy: -98.899 flat angles P-C4'-P energy: -62.746 tors. eta vs tors. theta energy: -119.861 Dist. restrs. and SS energy: 47.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1336.947679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.947679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.688435 (E_RNA) where: Base-Base interactions energy: -918.949 where: short stacking energy: -385.749 Base-Backbone interact. energy: -2.723 local terms energy: -457.016105 where: bonds (distance) C4'-P energy: -90.314 bonds (distance) P-C4' energy: -99.189 flat angles C4'-P-C4' energy: -87.541 flat angles P-C4'-P energy: -61.364 tors. eta vs tors. theta energy: -118.608 Dist. restrs. and SS energy: 41.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1322.694572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.694572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.966485 (E_RNA) where: Base-Base interactions energy: -932.784 where: short stacking energy: -401.858 Base-Backbone interact. energy: -1.615 local terms energy: -436.567822 where: bonds (distance) C4'-P energy: -64.147 bonds (distance) P-C4' energy: -86.272 flat angles C4'-P-C4' energy: -98.151 flat angles P-C4'-P energy: -57.811 tors. eta vs tors. theta energy: -130.186 Dist. restrs. and SS energy: 48.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1184.900961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.900961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.818309 (E_RNA) where: Base-Base interactions energy: -829.756 where: short stacking energy: -374.228 Base-Backbone interact. energy: -2.110 local terms energy: -407.952745 where: bonds (distance) C4'-P energy: -87.754 bonds (distance) P-C4' energy: -80.443 flat angles C4'-P-C4' energy: -85.605 flat angles P-C4'-P energy: -55.934 tors. eta vs tors. theta energy: -98.216 Dist. restrs. and SS energy: 54.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1214.677316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.677316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.928409 (E_RNA) where: Base-Base interactions energy: -874.445 where: short stacking energy: -364.367 Base-Backbone interact. energy: -1.917 local terms energy: -384.565654 where: bonds (distance) C4'-P energy: -82.668 bonds (distance) P-C4' energy: -74.486 flat angles C4'-P-C4' energy: -71.014 flat angles P-C4'-P energy: -59.680 tors. eta vs tors. theta energy: -96.718 Dist. restrs. and SS energy: 46.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1240.316973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.316973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.366669 (E_RNA) where: Base-Base interactions energy: -870.282 where: short stacking energy: -380.362 Base-Backbone interact. energy: -2.146 local terms energy: -415.938199 where: bonds (distance) C4'-P energy: -74.310 bonds (distance) P-C4' energy: -78.713 flat angles C4'-P-C4' energy: -89.094 flat angles P-C4'-P energy: -58.832 tors. eta vs tors. theta energy: -114.989 Dist. restrs. and SS energy: 48.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1163.424769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.424769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.054064 (E_RNA) where: Base-Base interactions energy: -827.252 where: short stacking energy: -316.595 Base-Backbone interact. energy: -1.478 local terms energy: -380.323946 where: bonds (distance) C4'-P energy: -73.390 bonds (distance) P-C4' energy: -76.204 flat angles C4'-P-C4' energy: -82.657 flat angles P-C4'-P energy: -57.945 tors. eta vs tors. theta energy: -90.127 Dist. restrs. and SS energy: 45.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1095.147645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.147645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.864902 (E_RNA) where: Base-Base interactions energy: -790.259 where: short stacking energy: -348.928 Base-Backbone interact. energy: 0.171 local terms energy: -349.777417 where: bonds (distance) C4'-P energy: -61.389 bonds (distance) P-C4' energy: -77.410 flat angles C4'-P-C4' energy: -79.628 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -98.943 Dist. restrs. and SS energy: 44.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1509.917829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.917829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.008907 (E_RNA) where: Base-Base interactions energy: -1029.044 where: short stacking energy: -427.377 Base-Backbone interact. energy: -2.189 local terms energy: -523.775921 where: bonds (distance) C4'-P energy: -90.184 bonds (distance) P-C4' energy: -96.950 flat angles C4'-P-C4' energy: -114.043 flat angles P-C4'-P energy: -81.816 tors. eta vs tors. theta energy: -140.782 Dist. restrs. and SS energy: 45.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1460.423157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.423157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.287693 (E_RNA) where: Base-Base interactions energy: -1002.931 where: short stacking energy: -452.167 Base-Backbone interact. energy: -0.103 local terms energy: -500.252930 where: bonds (distance) C4'-P energy: -84.234 bonds (distance) P-C4' energy: -93.969 flat angles C4'-P-C4' energy: -108.663 flat angles P-C4'-P energy: -70.387 tors. eta vs tors. theta energy: -143.000 Dist. restrs. and SS energy: 42.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1432.848649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.848649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.856436 (E_RNA) where: Base-Base interactions energy: -1003.990 where: short stacking energy: -421.977 Base-Backbone interact. energy: 1.593 local terms energy: -473.459972 where: bonds (distance) C4'-P energy: -79.075 bonds (distance) P-C4' energy: -82.858 flat angles C4'-P-C4' energy: -106.459 flat angles P-C4'-P energy: -75.072 tors. eta vs tors. theta energy: -129.995 Dist. restrs. and SS energy: 43.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1374.298290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.298290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.796944 (E_RNA) where: Base-Base interactions energy: -943.611 where: short stacking energy: -416.058 Base-Backbone interact. energy: 1.643 local terms energy: -474.828368 where: bonds (distance) C4'-P energy: -78.559 bonds (distance) P-C4' energy: -85.720 flat angles C4'-P-C4' energy: -103.604 flat angles P-C4'-P energy: -81.171 tors. eta vs tors. theta energy: -125.775 Dist. restrs. and SS energy: 42.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1289.801023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.801023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.150479 (E_RNA) where: Base-Base interactions energy: -904.406 where: short stacking energy: -384.594 Base-Backbone interact. energy: 0.671 local terms energy: -432.415488 where: bonds (distance) C4'-P energy: -75.313 bonds (distance) P-C4' energy: -90.701 flat angles C4'-P-C4' energy: -92.250 flat angles P-C4'-P energy: -67.079 tors. eta vs tors. theta energy: -107.072 Dist. restrs. and SS energy: 46.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1260.712752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.712752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.457863 (E_RNA) where: Base-Base interactions energy: -915.523 where: short stacking energy: -366.681 Base-Backbone interact. energy: -2.162 local terms energy: -386.773399 where: bonds (distance) C4'-P energy: -71.030 bonds (distance) P-C4' energy: -81.400 flat angles C4'-P-C4' energy: -79.994 flat angles P-C4'-P energy: -50.141 tors. eta vs tors. theta energy: -104.208 Dist. restrs. and SS energy: 43.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1207.040811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.040811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.462175 (E_RNA) where: Base-Base interactions energy: -844.412 where: short stacking energy: -364.247 Base-Backbone interact. energy: -1.367 local terms energy: -403.683137 where: bonds (distance) C4'-P energy: -75.460 bonds (distance) P-C4' energy: -74.507 flat angles C4'-P-C4' energy: -94.475 flat angles P-C4'-P energy: -55.692 tors. eta vs tors. theta energy: -103.549 Dist. restrs. and SS energy: 42.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1207.939547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.939547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.712515 (E_RNA) where: Base-Base interactions energy: -881.230 where: short stacking energy: -374.497 Base-Backbone interact. energy: -1.232 local terms energy: -370.250203 where: bonds (distance) C4'-P energy: -63.265 bonds (distance) P-C4' energy: -67.833 flat angles C4'-P-C4' energy: -82.462 flat angles P-C4'-P energy: -51.261 tors. eta vs tors. theta energy: -105.429 Dist. restrs. and SS energy: 44.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1175.351400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.351400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.085737 (E_RNA) where: Base-Base interactions energy: -849.105 where: short stacking energy: -343.128 Base-Backbone interact. energy: -1.022 local terms energy: -369.959047 where: bonds (distance) C4'-P energy: -75.738 bonds (distance) P-C4' energy: -84.159 flat angles C4'-P-C4' energy: -67.117 flat angles P-C4'-P energy: -41.252 tors. eta vs tors. theta energy: -101.693 Dist. restrs. and SS energy: 44.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1031.137985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.137985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.585909 (E_RNA) where: Base-Base interactions energy: -732.665 where: short stacking energy: -312.532 Base-Backbone interact. energy: -1.402 local terms energy: -352.519001 where: bonds (distance) C4'-P energy: -67.586 bonds (distance) P-C4' energy: -60.016 flat angles C4'-P-C4' energy: -83.812 flat angles P-C4'-P energy: -50.668 tors. eta vs tors. theta energy: -90.437 Dist. restrs. and SS energy: 55.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1502.869200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.869200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.589208 (E_RNA) where: Base-Base interactions energy: -1049.046 where: short stacking energy: -440.833 Base-Backbone interact. energy: -2.090 local terms energy: -496.453572 where: bonds (distance) C4'-P energy: -85.302 bonds (distance) P-C4' energy: -86.767 flat angles C4'-P-C4' energy: -107.708 flat angles P-C4'-P energy: -77.226 tors. eta vs tors. theta energy: -139.450 Dist. restrs. and SS energy: 44.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1454.873443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.873443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.408850 (E_RNA) where: Base-Base interactions energy: -1002.534 where: short stacking energy: -433.142 Base-Backbone interact. energy: -1.324 local terms energy: -495.551183 where: bonds (distance) C4'-P energy: -86.981 bonds (distance) P-C4' energy: -95.152 flat angles C4'-P-C4' energy: -101.902 flat angles P-C4'-P energy: -70.817 tors. eta vs tors. theta energy: -140.700 Dist. restrs. and SS energy: 44.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1409.805282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.805282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.349959 (E_RNA) where: Base-Base interactions energy: -1019.410 where: short stacking energy: -409.362 Base-Backbone interact. energy: -1.786 local terms energy: -438.154008 where: bonds (distance) C4'-P energy: -77.213 bonds (distance) P-C4' energy: -93.246 flat angles C4'-P-C4' energy: -88.637 flat angles P-C4'-P energy: -57.044 tors. eta vs tors. theta energy: -122.014 Dist. restrs. and SS energy: 49.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1331.177256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.177256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.907734 (E_RNA) where: Base-Base interactions energy: -931.554 where: short stacking energy: -389.248 Base-Backbone interact. energy: 1.339 local terms energy: -446.693455 where: bonds (distance) C4'-P energy: -91.882 bonds (distance) P-C4' energy: -67.575 flat angles C4'-P-C4' energy: -101.775 flat angles P-C4'-P energy: -65.036 tors. eta vs tors. theta energy: -120.425 Dist. restrs. and SS energy: 45.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1324.627222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.627222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.187791 (E_RNA) where: Base-Base interactions energy: -940.151 where: short stacking energy: -396.538 Base-Backbone interact. energy: 0.493 local terms energy: -433.529795 where: bonds (distance) C4'-P energy: -77.620 bonds (distance) P-C4' energy: -72.315 flat angles C4'-P-C4' energy: -102.629 flat angles P-C4'-P energy: -60.781 tors. eta vs tors. theta energy: -120.186 Dist. restrs. and SS energy: 48.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1295.105688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.105688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.040652 (E_RNA) where: Base-Base interactions energy: -931.661 where: short stacking energy: -383.864 Base-Backbone interact. energy: 2.464 local terms energy: -418.843792 where: bonds (distance) C4'-P energy: -93.116 bonds (distance) P-C4' energy: -78.463 flat angles C4'-P-C4' energy: -92.355 flat angles P-C4'-P energy: -54.002 tors. eta vs tors. theta energy: -100.908 Dist. restrs. and SS energy: 52.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1264.895110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.895110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.161299 (E_RNA) where: Base-Base interactions energy: -890.997 where: short stacking energy: -381.014 Base-Backbone interact. energy: -0.522 local terms energy: -416.642376 where: bonds (distance) C4'-P energy: -74.028 bonds (distance) P-C4' energy: -74.327 flat angles C4'-P-C4' energy: -87.674 flat angles P-C4'-P energy: -67.322 tors. eta vs tors. theta energy: -113.292 Dist. restrs. and SS energy: 43.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1149.675257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.675257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.868572 (E_RNA) where: Base-Base interactions energy: -822.900 where: short stacking energy: -342.960 Base-Backbone interact. energy: -1.507 local terms energy: -373.461354 where: bonds (distance) C4'-P energy: -61.050 bonds (distance) P-C4' energy: -67.354 flat angles C4'-P-C4' energy: -83.466 flat angles P-C4'-P energy: -57.188 tors. eta vs tors. theta energy: -104.403 Dist. restrs. and SS energy: 48.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1134.209262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.209262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.123587 (E_RNA) where: Base-Base interactions energy: -803.410 where: short stacking energy: -331.063 Base-Backbone interact. energy: -1.175 local terms energy: -369.538723 where: bonds (distance) C4'-P energy: -68.482 bonds (distance) P-C4' energy: -63.147 flat angles C4'-P-C4' energy: -81.294 flat angles P-C4'-P energy: -60.370 tors. eta vs tors. theta energy: -96.246 Dist. restrs. and SS energy: 39.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -994.463140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.463140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.253878 (E_RNA) where: Base-Base interactions energy: -708.983 where: short stacking energy: -280.451 Base-Backbone interact. energy: 0.982 local terms energy: -333.252790 where: bonds (distance) C4'-P energy: -61.563 bonds (distance) P-C4' energy: -84.724 flat angles C4'-P-C4' energy: -75.371 flat angles P-C4'-P energy: -43.981 tors. eta vs tors. theta energy: -67.614 Dist. restrs. and SS energy: 46.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1503.404578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.404578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.011430 (E_RNA) where: Base-Base interactions energy: -1031.837 where: short stacking energy: -448.783 Base-Backbone interact. energy: -2.107 local terms energy: -512.067360 where: bonds (distance) C4'-P energy: -92.658 bonds (distance) P-C4' energy: -100.192 flat angles C4'-P-C4' energy: -106.482 flat angles P-C4'-P energy: -69.451 tors. eta vs tors. theta energy: -143.284 Dist. restrs. and SS energy: 42.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1475.836349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.836349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.202366 (E_RNA) where: Base-Base interactions energy: -1019.322 where: short stacking energy: -463.181 Base-Backbone interact. energy: -1.411 local terms energy: -499.468743 where: bonds (distance) C4'-P energy: -91.994 bonds (distance) P-C4' energy: -91.039 flat angles C4'-P-C4' energy: -101.698 flat angles P-C4'-P energy: -70.615 tors. eta vs tors. theta energy: -144.123 Dist. restrs. and SS energy: 44.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1409.661506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.661506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.782410 (E_RNA) where: Base-Base interactions energy: -975.980 where: short stacking energy: -408.275 Base-Backbone interact. energy: -3.462 local terms energy: -478.340112 where: bonds (distance) C4'-P energy: -85.699 bonds (distance) P-C4' energy: -86.305 flat angles C4'-P-C4' energy: -104.399 flat angles P-C4'-P energy: -77.178 tors. eta vs tors. theta energy: -124.760 Dist. restrs. and SS energy: 48.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1385.436794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.436794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.411467 (E_RNA) where: Base-Base interactions energy: -972.288 where: short stacking energy: -416.426 Base-Backbone interact. energy: -0.067 local terms energy: -460.056947 where: bonds (distance) C4'-P energy: -82.550 bonds (distance) P-C4' energy: -91.017 flat angles C4'-P-C4' energy: -94.467 flat angles P-C4'-P energy: -67.799 tors. eta vs tors. theta energy: -124.224 Dist. restrs. and SS energy: 46.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1278.068129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.068129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.649583 (E_RNA) where: Base-Base interactions energy: -894.929 where: short stacking energy: -395.739 Base-Backbone interact. energy: 1.107 local terms energy: -427.827224 where: bonds (distance) C4'-P energy: -73.504 bonds (distance) P-C4' energy: -85.073 flat angles C4'-P-C4' energy: -88.996 flat angles P-C4'-P energy: -58.087 tors. eta vs tors. theta energy: -122.166 Dist. restrs. and SS energy: 43.581 (S_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: 45 Temperature: 1.150000 Total energy: -1277.753275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.753275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.964384 (E_RNA) where: Base-Base interactions energy: -912.345 where: short stacking energy: -373.483 Base-Backbone interact. energy: -0.299 local terms energy: -412.320527 where: bonds (distance) C4'-P energy: -79.552 bonds (distance) P-C4' energy: -75.099 flat angles C4'-P-C4' energy: -89.797 flat angles P-C4'-P energy: -58.621 tors. eta vs tors. theta energy: -109.252 Dist. restrs. and SS energy: 47.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1265.582647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.582647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.673405 (E_RNA) where: Base-Base interactions energy: -913.641 where: short stacking energy: -376.630 Base-Backbone interact. energy: -3.300 local terms energy: -390.732227 where: bonds (distance) C4'-P energy: -61.922 bonds (distance) P-C4' energy: -68.159 flat angles C4'-P-C4' energy: -82.363 flat angles P-C4'-P energy: -56.831 tors. eta vs tors. theta energy: -121.457 Dist. restrs. and SS energy: 42.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1140.737967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.737967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.637320 (E_RNA) where: Base-Base interactions energy: -814.091 where: short stacking energy: -334.671 Base-Backbone interact. energy: 0.945 local terms energy: -379.490921 where: bonds (distance) C4'-P energy: -65.082 bonds (distance) P-C4' energy: -88.942 flat angles C4'-P-C4' energy: -90.636 flat angles P-C4'-P energy: -47.528 tors. eta vs tors. theta energy: -87.304 Dist. restrs. and SS energy: 51.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1062.648176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.648176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.909319 (E_RNA) where: Base-Base interactions energy: -732.043 where: short stacking energy: -319.709 Base-Backbone interact. energy: -1.813 local terms energy: -371.053438 where: bonds (distance) C4'-P energy: -66.371 bonds (distance) P-C4' energy: -81.538 flat angles C4'-P-C4' energy: -86.486 flat angles P-C4'-P energy: -52.847 tors. eta vs tors. theta energy: -83.811 Dist. restrs. and SS energy: 42.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -996.282247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.282247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.659703 (E_RNA) where: Base-Base interactions energy: -728.600 where: short stacking energy: -287.437 Base-Backbone interact. energy: -1.844 local terms energy: -316.215723 where: bonds (distance) C4'-P energy: -55.769 bonds (distance) P-C4' energy: -69.743 flat angles C4'-P-C4' energy: -72.726 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -87.783 Dist. restrs. and SS energy: 50.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1499.402175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.402175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.044135 (E_RNA) where: Base-Base interactions energy: -1022.879 where: short stacking energy: -457.867 Base-Backbone interact. energy: -0.640 local terms energy: -518.524847 where: bonds (distance) C4'-P energy: -99.543 bonds (distance) P-C4' energy: -92.971 flat angles C4'-P-C4' energy: -101.586 flat angles P-C4'-P energy: -78.990 tors. eta vs tors. theta energy: -145.435 Dist. restrs. and SS energy: 42.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1493.173663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.173663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.989711 (E_RNA) where: Base-Base interactions energy: -1023.430 where: short stacking energy: -448.228 Base-Backbone interact. energy: -1.722 local terms energy: -510.837356 where: bonds (distance) C4'-P energy: -89.393 bonds (distance) P-C4' energy: -100.848 flat angles C4'-P-C4' energy: -106.245 flat angles P-C4'-P energy: -74.349 tors. eta vs tors. theta energy: -140.003 Dist. restrs. and SS energy: 42.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1417.292797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.292797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.652945 (E_RNA) where: Base-Base interactions energy: -982.988 where: short stacking energy: -397.608 Base-Backbone interact. energy: 1.175 local terms energy: -479.840608 where: bonds (distance) C4'-P energy: -93.851 bonds (distance) P-C4' energy: -93.293 flat angles C4'-P-C4' energy: -99.627 flat angles P-C4'-P energy: -69.072 tors. eta vs tors. theta energy: -123.998 Dist. restrs. and SS energy: 44.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1355.939895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.939895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.063886 (E_RNA) where: Base-Base interactions energy: -949.902 where: short stacking energy: -382.195 Base-Backbone interact. energy: -4.899 local terms energy: -446.262594 where: bonds (distance) C4'-P energy: -81.135 bonds (distance) P-C4' energy: -95.570 flat angles C4'-P-C4' energy: -97.643 flat angles P-C4'-P energy: -62.133 tors. eta vs tors. theta energy: -109.782 Dist. restrs. and SS energy: 45.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1327.150668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.150668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.276697 (E_RNA) where: Base-Base interactions energy: -920.315 where: short stacking energy: -389.657 Base-Backbone interact. energy: -0.687 local terms energy: -445.274312 where: bonds (distance) C4'-P energy: -93.069 bonds (distance) P-C4' energy: -81.655 flat angles C4'-P-C4' energy: -86.556 flat angles P-C4'-P energy: -56.721 tors. eta vs tors. theta energy: -127.273 Dist. restrs. and SS energy: 39.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1256.540044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.540044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.132757 (E_RNA) where: Base-Base interactions energy: -880.058 where: short stacking energy: -351.444 Base-Backbone interact. energy: 0.822 local terms energy: -425.896919 where: bonds (distance) C4'-P energy: -89.812 bonds (distance) P-C4' energy: -87.409 flat angles C4'-P-C4' energy: -89.073 flat angles P-C4'-P energy: -54.431 tors. eta vs tors. theta energy: -105.171 Dist. restrs. and SS energy: 48.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1262.940736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.940736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.916698 (E_RNA) where: Base-Base interactions energy: -929.217 where: short stacking energy: -392.095 Base-Backbone interact. energy: -0.482 local terms energy: -376.217005 where: bonds (distance) C4'-P energy: -70.983 bonds (distance) P-C4' energy: -62.740 flat angles C4'-P-C4' energy: -74.944 flat angles P-C4'-P energy: -53.849 tors. eta vs tors. theta energy: -113.700 Dist. restrs. and SS energy: 42.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1188.426108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.426108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.822095 (E_RNA) where: Base-Base interactions energy: -827.627 where: short stacking energy: -360.904 Base-Backbone interact. energy: -1.474 local terms energy: -402.721180 where: bonds (distance) C4'-P energy: -76.627 bonds (distance) P-C4' energy: -81.391 flat angles C4'-P-C4' energy: -89.737 flat angles P-C4'-P energy: -51.280 tors. eta vs tors. theta energy: -103.685 Dist. restrs. and SS energy: 43.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1106.335983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.335983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.608189 (E_RNA) where: Base-Base interactions energy: -777.815 where: short stacking energy: -305.866 Base-Backbone interact. energy: 0.271 local terms energy: -373.064311 where: bonds (distance) C4'-P energy: -77.143 bonds (distance) P-C4' energy: -76.401 flat angles C4'-P-C4' energy: -72.933 flat angles P-C4'-P energy: -52.494 tors. eta vs tors. theta energy: -94.093 Dist. restrs. and SS energy: 44.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1039.856565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.856565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.227327 (E_RNA) where: Base-Base interactions energy: -732.220 where: short stacking energy: -311.201 Base-Backbone interact. energy: 0.183 local terms energy: -350.190379 where: bonds (distance) C4'-P energy: -67.411 bonds (distance) P-C4' energy: -63.273 flat angles C4'-P-C4' energy: -83.108 flat angles P-C4'-P energy: -57.526 tors. eta vs tors. theta energy: -78.871 Dist. restrs. and SS energy: 42.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1500.379990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.379990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.557127 (E_RNA) where: Base-Base interactions energy: -1042.104 where: short stacking energy: -446.859 Base-Backbone interact. energy: -0.975 local terms energy: -502.477775 where: bonds (distance) C4'-P energy: -78.531 bonds (distance) P-C4' energy: -94.427 flat angles C4'-P-C4' energy: -107.122 flat angles P-C4'-P energy: -83.574 tors. eta vs tors. theta energy: -138.823 Dist. restrs. and SS energy: 45.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1461.658352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.658352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.958631 (E_RNA) where: Base-Base interactions energy: -1009.443 where: short stacking energy: -435.790 Base-Backbone interact. energy: -2.030 local terms energy: -492.485238 where: bonds (distance) C4'-P energy: -89.459 bonds (distance) P-C4' energy: -98.146 flat angles C4'-P-C4' energy: -92.532 flat angles P-C4'-P energy: -68.824 tors. eta vs tors. theta energy: -143.523 Dist. restrs. and SS energy: 42.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1416.878637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.878637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.816422 (E_RNA) where: Base-Base interactions energy: -991.803 where: short stacking energy: -442.495 Base-Backbone interact. energy: -0.744 local terms energy: -468.269200 where: bonds (distance) C4'-P energy: -59.579 bonds (distance) P-C4' energy: -90.405 flat angles C4'-P-C4' energy: -110.902 flat angles P-C4'-P energy: -73.781 tors. eta vs tors. theta energy: -133.602 Dist. restrs. and SS energy: 43.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1352.368418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.368418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.651337 (E_RNA) where: Base-Base interactions energy: -961.198 where: short stacking energy: -401.897 Base-Backbone interact. energy: -2.352 local terms energy: -438.101120 where: bonds (distance) C4'-P energy: -80.574 bonds (distance) P-C4' energy: -81.984 flat angles C4'-P-C4' energy: -96.211 flat angles P-C4'-P energy: -59.037 tors. eta vs tors. theta energy: -120.295 Dist. restrs. and SS energy: 49.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1340.263716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.263716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.456704 (E_RNA) where: Base-Base interactions energy: -954.207 where: short stacking energy: -402.749 Base-Backbone interact. energy: -2.515 local terms energy: -429.734908 where: bonds (distance) C4'-P energy: -71.332 bonds (distance) P-C4' energy: -84.446 flat angles C4'-P-C4' energy: -88.358 flat angles P-C4'-P energy: -57.592 tors. eta vs tors. theta energy: -128.008 Dist. restrs. and SS energy: 46.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1270.034010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.034010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.720216 (E_RNA) where: Base-Base interactions energy: -875.216 where: short stacking energy: -373.594 Base-Backbone interact. energy: -2.275 local terms energy: -434.229791 where: bonds (distance) C4'-P energy: -78.725 bonds (distance) P-C4' energy: -89.641 flat angles C4'-P-C4' energy: -91.191 flat angles P-C4'-P energy: -60.879 tors. eta vs tors. theta energy: -113.795 Dist. restrs. and SS energy: 41.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1258.915723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.915723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.559323 (E_RNA) where: Base-Base interactions energy: -903.798 where: short stacking energy: -396.595 Base-Backbone interact. energy: 0.881 local terms energy: -400.642462 where: bonds (distance) C4'-P energy: -76.916 bonds (distance) P-C4' energy: -72.669 flat angles C4'-P-C4' energy: -77.995 flat angles P-C4'-P energy: -59.086 tors. eta vs tors. theta energy: -113.977 Dist. restrs. and SS energy: 44.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1157.511663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.511663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.921759 (E_RNA) where: Base-Base interactions energy: -801.529 where: short stacking energy: -335.359 Base-Backbone interact. energy: -2.530 local terms energy: -396.862896 where: bonds (distance) C4'-P energy: -74.990 bonds (distance) P-C4' energy: -80.384 flat angles C4'-P-C4' energy: -89.009 flat angles P-C4'-P energy: -52.145 tors. eta vs tors. theta energy: -100.335 Dist. restrs. and SS energy: 43.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1134.632086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.632086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.766927 (E_RNA) where: Base-Base interactions energy: -801.331 where: short stacking energy: -329.436 Base-Backbone interact. energy: -1.125 local terms energy: -370.311391 where: bonds (distance) C4'-P energy: -72.694 bonds (distance) P-C4' energy: -78.112 flat angles C4'-P-C4' energy: -81.691 flat angles P-C4'-P energy: -39.778 tors. eta vs tors. theta energy: -98.037 Dist. restrs. and SS energy: 38.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -976.683221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.683221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.797157 (E_RNA) where: Base-Base interactions energy: -729.848 where: short stacking energy: -296.581 Base-Backbone interact. energy: 5.125 local terms energy: -298.073640 where: bonds (distance) C4'-P energy: -65.170 bonds (distance) P-C4' energy: -53.659 flat angles C4'-P-C4' energy: -73.362 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -78.145 Dist. restrs. and SS energy: 46.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1508.206101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.206101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.048680 (E_RNA) where: Base-Base interactions energy: -1055.322 where: short stacking energy: -460.533 Base-Backbone interact. energy: -0.600 local terms energy: -497.126516 where: bonds (distance) C4'-P energy: -93.638 bonds (distance) P-C4' energy: -89.259 flat angles C4'-P-C4' energy: -98.603 flat angles P-C4'-P energy: -74.832 tors. eta vs tors. theta energy: -140.795 Dist. restrs. and SS energy: 44.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1460.394309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.394309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.589112 (E_RNA) where: Base-Base interactions energy: -1028.097 where: short stacking energy: -439.119 Base-Backbone interact. energy: -3.686 local terms energy: -476.806999 where: bonds (distance) C4'-P energy: -91.345 bonds (distance) P-C4' energy: -91.428 flat angles C4'-P-C4' energy: -102.079 flat angles P-C4'-P energy: -64.562 tors. eta vs tors. theta energy: -127.393 Dist. restrs. and SS energy: 48.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1406.464711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.464711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.430435 (E_RNA) where: Base-Base interactions energy: -991.514 where: short stacking energy: -415.391 Base-Backbone interact. energy: -2.459 local terms energy: -459.457102 where: bonds (distance) C4'-P energy: -82.278 bonds (distance) P-C4' energy: -89.069 flat angles C4'-P-C4' energy: -100.662 flat angles P-C4'-P energy: -60.871 tors. eta vs tors. theta energy: -126.576 Dist. restrs. and SS energy: 46.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1397.259687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.259687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.949093 (E_RNA) where: Base-Base interactions energy: -979.160 where: short stacking energy: -415.645 Base-Backbone interact. energy: -2.734 local terms energy: -465.054569 where: bonds (distance) C4'-P energy: -83.645 bonds (distance) P-C4' energy: -72.566 flat angles C4'-P-C4' energy: -111.295 flat angles P-C4'-P energy: -73.249 tors. eta vs tors. theta energy: -124.299 Dist. restrs. and SS energy: 49.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1339.654711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.654711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.203174 (E_RNA) where: Base-Base interactions energy: -965.733 where: short stacking energy: -405.791 Base-Backbone interact. energy: -3.924 local terms energy: -412.546448 where: bonds (distance) C4'-P energy: -76.345 bonds (distance) P-C4' energy: -66.288 flat angles C4'-P-C4' energy: -94.703 flat angles P-C4'-P energy: -53.536 tors. eta vs tors. theta energy: -121.676 Dist. restrs. and SS energy: 42.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1258.615769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.615769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.308612 (E_RNA) where: Base-Base interactions energy: -875.957 where: short stacking energy: -368.016 Base-Backbone interact. energy: -0.746 local terms energy: -422.605359 where: bonds (distance) C4'-P energy: -84.019 bonds (distance) P-C4' energy: -78.427 flat angles C4'-P-C4' energy: -89.205 flat angles P-C4'-P energy: -61.600 tors. eta vs tors. theta energy: -109.355 Dist. restrs. and SS energy: 40.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1239.987317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.987317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.739005 (E_RNA) where: Base-Base interactions energy: -889.071 where: short stacking energy: -360.406 Base-Backbone interact. energy: -2.371 local terms energy: -394.297509 where: bonds (distance) C4'-P energy: -62.716 bonds (distance) P-C4' energy: -74.761 flat angles C4'-P-C4' energy: -91.435 flat angles P-C4'-P energy: -59.503 tors. eta vs tors. theta energy: -105.882 Dist. restrs. and SS energy: 45.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1126.614852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.614852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.744091 (E_RNA) where: Base-Base interactions energy: -821.390 where: short stacking energy: -324.174 Base-Backbone interact. energy: -1.025 local terms energy: -356.329460 where: bonds (distance) C4'-P energy: -67.626 bonds (distance) P-C4' energy: -73.669 flat angles C4'-P-C4' energy: -64.511 flat angles P-C4'-P energy: -60.664 tors. eta vs tors. theta energy: -89.860 Dist. restrs. and SS energy: 52.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1125.579599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.579599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.310104 (E_RNA) where: Base-Base interactions energy: -802.198 where: short stacking energy: -339.999 Base-Backbone interact. energy: 1.602 local terms energy: -368.713610 where: bonds (distance) C4'-P energy: -56.761 bonds (distance) P-C4' energy: -71.689 flat angles C4'-P-C4' energy: -89.493 flat angles P-C4'-P energy: -55.430 tors. eta vs tors. theta energy: -95.340 Dist. restrs. and SS energy: 43.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -966.352270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.352270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.472917 (E_RNA) where: Base-Base interactions energy: -671.712 where: short stacking energy: -264.495 Base-Backbone interact. energy: -0.745 local terms energy: -344.015369 where: bonds (distance) C4'-P energy: -71.662 bonds (distance) P-C4' energy: -85.792 flat angles C4'-P-C4' energy: -71.505 flat angles P-C4'-P energy: -50.141 tors. eta vs tors. theta energy: -64.915 Dist. restrs. and SS energy: 50.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1498.126825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.126825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.449628 (E_RNA) where: Base-Base interactions energy: -1035.927 where: short stacking energy: -439.143 Base-Backbone interact. energy: -0.915 local terms energy: -509.606828 where: bonds (distance) C4'-P energy: -103.364 bonds (distance) P-C4' energy: -83.980 flat angles C4'-P-C4' energy: -100.930 flat angles P-C4'-P energy: -81.273 tors. eta vs tors. theta energy: -140.059 Dist. restrs. and SS energy: 48.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1490.321329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.321329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.985872 (E_RNA) where: Base-Base interactions energy: -1023.384 where: short stacking energy: -442.153 Base-Backbone interact. energy: -1.370 local terms energy: -509.231716 where: bonds (distance) C4'-P energy: -93.383 bonds (distance) P-C4' energy: -97.067 flat angles C4'-P-C4' energy: -105.990 flat angles P-C4'-P energy: -77.167 tors. eta vs tors. theta energy: -135.625 Dist. restrs. and SS energy: 43.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1429.454624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.454624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.051326 (E_RNA) where: Base-Base interactions energy: -992.638 where: short stacking energy: -433.563 Base-Backbone interact. energy: -3.788 local terms energy: -482.625425 where: bonds (distance) C4'-P energy: -95.143 bonds (distance) P-C4' energy: -95.845 flat angles C4'-P-C4' energy: -99.836 flat angles P-C4'-P energy: -62.697 tors. eta vs tors. theta energy: -129.103 Dist. restrs. and SS energy: 49.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1384.188766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.188766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.629913 (E_RNA) where: Base-Base interactions energy: -946.700 where: short stacking energy: -426.720 Base-Backbone interact. energy: 4.020 local terms energy: -481.949552 where: bonds (distance) C4'-P energy: -92.756 bonds (distance) P-C4' energy: -79.486 flat angles C4'-P-C4' energy: -107.625 flat angles P-C4'-P energy: -72.194 tors. eta vs tors. theta energy: -129.888 Dist. restrs. and SS energy: 40.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1357.862226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.862226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.197727 (E_RNA) where: Base-Base interactions energy: -944.817 where: short stacking energy: -399.819 Base-Backbone interact. energy: -1.517 local terms energy: -458.863640 where: bonds (distance) C4'-P energy: -94.300 bonds (distance) P-C4' energy: -78.715 flat angles C4'-P-C4' energy: -98.046 flat angles P-C4'-P energy: -62.447 tors. eta vs tors. theta energy: -125.356 Dist. restrs. and SS energy: 47.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1257.604622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.604622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.043922 (E_RNA) where: Base-Base interactions energy: -903.767 where: short stacking energy: -384.020 Base-Backbone interact. energy: 0.420 local terms energy: -405.697507 where: bonds (distance) C4'-P energy: -81.332 bonds (distance) P-C4' energy: -75.782 flat angles C4'-P-C4' energy: -84.280 flat angles P-C4'-P energy: -60.913 tors. eta vs tors. theta energy: -103.391 Dist. restrs. and SS energy: 51.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1224.047407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.047407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.106544 (E_RNA) where: Base-Base interactions energy: -867.252 where: short stacking energy: -358.216 Base-Backbone interact. energy: 0.342 local terms energy: -405.196649 where: bonds (distance) C4'-P energy: -73.552 bonds (distance) P-C4' energy: -83.086 flat angles C4'-P-C4' energy: -90.394 flat angles P-C4'-P energy: -64.875 tors. eta vs tors. theta energy: -93.289 Dist. restrs. and SS energy: 48.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1174.957020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.957020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.322056 (E_RNA) where: Base-Base interactions energy: -836.363 where: short stacking energy: -365.213 Base-Backbone interact. energy: 0.519 local terms energy: -385.478570 where: bonds (distance) C4'-P energy: -64.501 bonds (distance) P-C4' energy: -71.257 flat angles C4'-P-C4' energy: -87.490 flat angles P-C4'-P energy: -56.656 tors. eta vs tors. theta energy: -105.574 Dist. restrs. and SS energy: 46.365 (S_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: 49 Temperature: 1.300000 Total energy: -1109.922817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.922817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.505291 (E_RNA) where: Base-Base interactions energy: -776.240 where: short stacking energy: -321.142 Base-Backbone interact. energy: -1.167 local terms energy: -377.098999 where: bonds (distance) C4'-P energy: -63.863 bonds (distance) P-C4' energy: -82.317 flat angles C4'-P-C4' energy: -94.649 flat angles P-C4'-P energy: -40.429 tors. eta vs tors. theta energy: -95.840 Dist. restrs. and SS energy: 44.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -985.699803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.699803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.558712 (E_RNA) where: Base-Base interactions energy: -675.048 where: short stacking energy: -290.386 Base-Backbone interact. energy: -0.245 local terms energy: -353.266469 where: bonds (distance) C4'-P energy: -77.139 bonds (distance) P-C4' energy: -79.987 flat angles C4'-P-C4' energy: -83.477 flat angles P-C4'-P energy: -35.470 tors. eta vs tors. theta energy: -77.194 Dist. restrs. and SS energy: 42.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1497.201672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.201672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.804449 (E_RNA) where: Base-Base interactions energy: -1047.332 where: short stacking energy: -448.003 Base-Backbone interact. energy: -2.402 local terms energy: -492.070075 where: bonds (distance) C4'-P energy: -87.013 bonds (distance) P-C4' energy: -91.706 flat angles C4'-P-C4' energy: -108.699 flat angles P-C4'-P energy: -71.501 tors. eta vs tors. theta energy: -133.150 Dist. restrs. and SS energy: 44.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1464.597982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.597982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.803418 (E_RNA) where: Base-Base interactions energy: -1026.355 where: short stacking energy: -457.367 Base-Backbone interact. energy: -1.497 local terms energy: -478.951209 where: bonds (distance) C4'-P energy: -83.117 bonds (distance) P-C4' energy: -90.093 flat angles C4'-P-C4' energy: -93.412 flat angles P-C4'-P energy: -68.805 tors. eta vs tors. theta energy: -143.524 Dist. restrs. and SS energy: 42.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1408.713990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.713990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.130079 (E_RNA) where: Base-Base interactions energy: -977.957 where: short stacking energy: -407.302 Base-Backbone interact. energy: -2.735 local terms energy: -477.438337 where: bonds (distance) C4'-P energy: -87.677 bonds (distance) P-C4' energy: -103.235 flat angles C4'-P-C4' energy: -93.430 flat angles P-C4'-P energy: -70.652 tors. eta vs tors. theta energy: -122.443 Dist. restrs. and SS energy: 49.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1368.927312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.927312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.410433 (E_RNA) where: Base-Base interactions energy: -968.058 where: short stacking energy: -416.403 Base-Backbone interact. energy: 1.015 local terms energy: -448.368041 where: bonds (distance) C4'-P energy: -82.272 bonds (distance) P-C4' energy: -89.264 flat angles C4'-P-C4' energy: -97.223 flat angles P-C4'-P energy: -58.738 tors. eta vs tors. theta energy: -120.870 Dist. restrs. and SS energy: 46.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1343.629183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.629183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.821605 (E_RNA) where: Base-Base interactions energy: -948.312 where: short stacking energy: -393.113 Base-Backbone interact. energy: -2.102 local terms energy: -440.407439 where: bonds (distance) C4'-P energy: -84.135 bonds (distance) P-C4' energy: -84.601 flat angles C4'-P-C4' energy: -90.133 flat angles P-C4'-P energy: -60.820 tors. eta vs tors. theta energy: -120.718 Dist. restrs. and SS energy: 47.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1269.673167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.673167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.384014 (E_RNA) where: Base-Base interactions energy: -892.743 where: short stacking energy: -370.335 Base-Backbone interact. energy: 1.183 local terms energy: -422.823846 where: bonds (distance) C4'-P energy: -74.526 bonds (distance) P-C4' energy: -82.389 flat angles C4'-P-C4' energy: -94.879 flat angles P-C4'-P energy: -66.411 tors. eta vs tors. theta energy: -104.619 Dist. restrs. and SS energy: 44.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1210.322371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.322371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.040120 (E_RNA) where: Base-Base interactions energy: -869.597 where: short stacking energy: -368.045 Base-Backbone interact. energy: 1.821 local terms energy: -389.263351 where: bonds (distance) C4'-P energy: -58.990 bonds (distance) P-C4' energy: -90.087 flat angles C4'-P-C4' energy: -87.675 flat angles P-C4'-P energy: -45.662 tors. eta vs tors. theta energy: -106.850 Dist. restrs. and SS energy: 46.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1189.900211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.900211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.641644 (E_RNA) where: Base-Base interactions energy: -826.124 where: short stacking energy: -358.581 Base-Backbone interact. energy: -3.760 local terms energy: -399.758200 where: bonds (distance) C4'-P energy: -79.719 bonds (distance) P-C4' energy: -82.314 flat angles C4'-P-C4' energy: -81.633 flat angles P-C4'-P energy: -55.673 tors. eta vs tors. theta energy: -100.419 Dist. restrs. and SS energy: 39.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1083.707871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.707871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.088077 (E_RNA) where: Base-Base interactions energy: -803.445 where: short stacking energy: -316.540 Base-Backbone interact. energy: 1.782 local terms energy: -322.425109 where: bonds (distance) C4'-P energy: -69.090 bonds (distance) P-C4' energy: -66.193 flat angles C4'-P-C4' energy: -65.296 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -86.203 Dist. restrs. and SS energy: 40.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1010.150205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.150205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.723255 (E_RNA) where: Base-Base interactions energy: -739.627 where: short stacking energy: -304.283 Base-Backbone interact. energy: -0.897 local terms energy: -322.199778 where: bonds (distance) C4'-P energy: -54.653 bonds (distance) P-C4' energy: -60.138 flat angles C4'-P-C4' energy: -79.039 flat angles P-C4'-P energy: -47.764 tors. eta vs tors. theta energy: -80.605 Dist. restrs. and SS energy: 52.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1499.145221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.145221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.101262 (E_RNA) where: Base-Base interactions energy: -1031.578 where: short stacking energy: -451.960 Base-Backbone interact. energy: -3.725 local terms energy: -501.798231 where: bonds (distance) C4'-P energy: -95.797 bonds (distance) P-C4' energy: -89.661 flat angles C4'-P-C4' energy: -110.073 flat angles P-C4'-P energy: -69.552 tors. eta vs tors. theta energy: -136.715 Dist. restrs. and SS energy: 37.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1463.825824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.825824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.257586 (E_RNA) where: Base-Base interactions energy: -1022.515 where: short stacking energy: -449.509 Base-Backbone interact. energy: -2.521 local terms energy: -485.221281 where: bonds (distance) C4'-P energy: -82.727 bonds (distance) P-C4' energy: -84.934 flat angles C4'-P-C4' energy: -102.827 flat angles P-C4'-P energy: -74.798 tors. eta vs tors. theta energy: -139.936 Dist. restrs. and SS energy: 46.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1406.388659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.388659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.663742 (E_RNA) where: Base-Base interactions energy: -974.827 where: short stacking energy: -418.530 Base-Backbone interact. energy: -4.195 local terms energy: -478.641289 where: bonds (distance) C4'-P energy: -101.014 bonds (distance) P-C4' energy: -87.268 flat angles C4'-P-C4' energy: -98.232 flat angles P-C4'-P energy: -63.584 tors. eta vs tors. theta energy: -128.544 Dist. restrs. and SS energy: 51.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1331.254963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.254963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.374425 (E_RNA) where: Base-Base interactions energy: -927.775 where: short stacking energy: -394.911 Base-Backbone interact. energy: -1.926 local terms energy: -447.673074 where: bonds (distance) C4'-P energy: -78.577 bonds (distance) P-C4' energy: -91.060 flat angles C4'-P-C4' energy: -94.313 flat angles P-C4'-P energy: -64.242 tors. eta vs tors. theta energy: -119.481 Dist. restrs. and SS energy: 46.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1337.110601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.110601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.218513 (E_RNA) where: Base-Base interactions energy: -938.768 where: short stacking energy: -400.246 Base-Backbone interact. energy: 3.911 local terms energy: -449.360870 where: bonds (distance) C4'-P energy: -89.236 bonds (distance) P-C4' energy: -78.090 flat angles C4'-P-C4' energy: -93.168 flat angles P-C4'-P energy: -63.919 tors. eta vs tors. theta energy: -124.948 Dist. restrs. and SS energy: 47.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1269.752729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.752729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.082110 (E_RNA) where: Base-Base interactions energy: -896.932 where: short stacking energy: -378.237 Base-Backbone interact. energy: -3.015 local terms energy: -421.135224 where: bonds (distance) C4'-P energy: -73.326 bonds (distance) P-C4' energy: -91.501 flat angles C4'-P-C4' energy: -98.313 flat angles P-C4'-P energy: -53.254 tors. eta vs tors. theta energy: -104.741 Dist. restrs. and SS energy: 51.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1256.404800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.404800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.189406 (E_RNA) where: Base-Base interactions energy: -889.384 where: short stacking energy: -370.079 Base-Backbone interact. energy: 0.231 local terms energy: -418.036613 where: bonds (distance) C4'-P energy: -75.014 bonds (distance) P-C4' energy: -90.108 flat angles C4'-P-C4' energy: -77.609 flat angles P-C4'-P energy: -70.128 tors. eta vs tors. theta energy: -105.177 Dist. restrs. and SS energy: 50.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1134.079377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.079377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.002148 (E_RNA) where: Base-Base interactions energy: -817.820 where: short stacking energy: -340.609 Base-Backbone interact. energy: 4.989 local terms energy: -368.171173 where: bonds (distance) C4'-P energy: -72.884 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -74.850 flat angles P-C4'-P energy: -63.021 tors. eta vs tors. theta energy: -84.948 Dist. restrs. and SS energy: 46.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1130.694714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.694714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.411923 (E_RNA) where: Base-Base interactions energy: -807.454 where: short stacking energy: -337.025 Base-Backbone interact. energy: -2.519 local terms energy: -364.438912 where: bonds (distance) C4'-P energy: -65.716 bonds (distance) P-C4' energy: -67.654 flat angles C4'-P-C4' energy: -93.018 flat angles P-C4'-P energy: -51.236 tors. eta vs tors. theta energy: -86.814 Dist. restrs. and SS energy: 43.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1048.322175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.322175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.070250 (E_RNA) where: Base-Base interactions energy: -740.961 where: short stacking energy: -310.739 Base-Backbone interact. energy: 0.361 local terms energy: -348.470260 where: bonds (distance) C4'-P energy: -75.308 bonds (distance) P-C4' energy: -67.215 flat angles C4'-P-C4' energy: -81.151 flat angles P-C4'-P energy: -40.750 tors. eta vs tors. theta energy: -84.046 Dist. restrs. and SS energy: 40.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1507.427872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.427872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.023895 (E_RNA) where: Base-Base interactions energy: -1040.342 where: short stacking energy: -467.553 Base-Backbone interact. energy: -1.676 local terms energy: -511.005622 where: bonds (distance) C4'-P energy: -93.461 bonds (distance) P-C4' energy: -104.170 flat angles C4'-P-C4' energy: -104.402 flat angles P-C4'-P energy: -66.451 tors. eta vs tors. theta energy: -142.522 Dist. restrs. and SS energy: 45.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1452.300296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.300296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.956351 (E_RNA) where: Base-Base interactions energy: -1030.743 where: short stacking energy: -417.951 Base-Backbone interact. energy: -0.433 local terms energy: -466.780727 where: bonds (distance) C4'-P energy: -80.937 bonds (distance) P-C4' energy: -84.254 flat angles C4'-P-C4' energy: -94.333 flat angles P-C4'-P energy: -75.008 tors. eta vs tors. theta energy: -132.248 Dist. restrs. and SS energy: 45.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1398.617600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.617600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.488208 (E_RNA) where: Base-Base interactions energy: -986.163 where: short stacking energy: -403.706 Base-Backbone interact. energy: -1.933 local terms energy: -460.391674 where: bonds (distance) C4'-P energy: -91.590 bonds (distance) P-C4' energy: -90.286 flat angles C4'-P-C4' energy: -96.724 flat angles P-C4'-P energy: -59.075 tors. eta vs tors. theta energy: -122.716 Dist. restrs. and SS energy: 49.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1370.417622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.417622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.881735 (E_RNA) where: Base-Base interactions energy: -974.501 where: short stacking energy: -415.937 Base-Backbone interact. energy: -2.373 local terms energy: -442.007915 where: bonds (distance) C4'-P energy: -71.495 bonds (distance) P-C4' energy: -86.459 flat angles C4'-P-C4' energy: -93.995 flat angles P-C4'-P energy: -72.622 tors. eta vs tors. theta energy: -117.438 Dist. restrs. and SS energy: 48.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1357.177786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.177786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.921789 (E_RNA) where: Base-Base interactions energy: -940.895 where: short stacking energy: -411.370 Base-Backbone interact. energy: -2.011 local terms energy: -455.015604 where: bonds (distance) C4'-P energy: -78.004 bonds (distance) P-C4' energy: -96.764 flat angles C4'-P-C4' energy: -97.660 flat angles P-C4'-P energy: -56.383 tors. eta vs tors. theta energy: -126.204 Dist. restrs. and SS energy: 40.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1279.124648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.124648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.758759 (E_RNA) where: Base-Base interactions energy: -891.144 where: short stacking energy: -373.356 Base-Backbone interact. energy: 2.071 local terms energy: -434.685154 where: bonds (distance) C4'-P energy: -80.327 bonds (distance) P-C4' energy: -86.823 flat angles C4'-P-C4' energy: -92.608 flat angles P-C4'-P energy: -63.591 tors. eta vs tors. theta energy: -111.337 Dist. restrs. and SS energy: 44.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1262.409961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.409961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.668654 (E_RNA) where: Base-Base interactions energy: -878.238 where: short stacking energy: -353.889 Base-Backbone interact. energy: 0.095 local terms energy: -429.526324 where: bonds (distance) C4'-P energy: -70.120 bonds (distance) P-C4' energy: -92.627 flat angles C4'-P-C4' energy: -100.591 flat angles P-C4'-P energy: -53.352 tors. eta vs tors. theta energy: -112.837 Dist. restrs. and SS energy: 45.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1137.402390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.402390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.992692 (E_RNA) where: Base-Base interactions energy: -793.100 where: short stacking energy: -320.061 Base-Backbone interact. energy: -1.000 local terms energy: -384.892514 where: bonds (distance) C4'-P energy: -81.971 bonds (distance) P-C4' energy: -56.444 flat angles C4'-P-C4' energy: -102.686 flat angles P-C4'-P energy: -58.027 tors. eta vs tors. theta energy: -85.765 Dist. restrs. and SS energy: 41.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1103.191397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.191397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.774928 (E_RNA) where: Base-Base interactions energy: -768.530 where: short stacking energy: -311.777 Base-Backbone interact. energy: -1.019 local terms energy: -376.225982 where: bonds (distance) C4'-P energy: -65.368 bonds (distance) P-C4' energy: -70.754 flat angles C4'-P-C4' energy: -97.669 flat angles P-C4'-P energy: -57.080 tors. eta vs tors. theta energy: -85.355 Dist. restrs. and SS energy: 42.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1030.732595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.732595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.871628 (E_RNA) where: Base-Base interactions energy: -759.563 where: short stacking energy: -303.706 Base-Backbone interact. energy: -0.231 local terms energy: -320.077494 where: bonds (distance) C4'-P energy: -48.171 bonds (distance) P-C4' energy: -70.264 flat angles C4'-P-C4' energy: -65.537 flat angles P-C4'-P energy: -52.335 tors. eta vs tors. theta energy: -83.771 Dist. restrs. and SS energy: 49.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1481.781585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.781585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.927227 (E_RNA) where: Base-Base interactions energy: -1038.129 where: short stacking energy: -451.640 Base-Backbone interact. energy: -2.017 local terms energy: -485.781381 where: bonds (distance) C4'-P energy: -81.109 bonds (distance) P-C4' energy: -97.652 flat angles C4'-P-C4' energy: -93.349 flat angles P-C4'-P energy: -73.824 tors. eta vs tors. theta energy: -139.846 Dist. restrs. and SS energy: 44.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1447.833461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.833461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.993473 (E_RNA) where: Base-Base interactions energy: -1009.720 where: short stacking energy: -423.072 Base-Backbone interact. energy: 1.723 local terms energy: -486.995890 where: bonds (distance) C4'-P energy: -100.656 bonds (distance) P-C4' energy: -85.040 flat angles C4'-P-C4' energy: -103.615 flat angles P-C4'-P energy: -74.572 tors. eta vs tors. theta energy: -123.113 Dist. restrs. and SS energy: 47.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1415.825010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.825010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.712703 (E_RNA) where: Base-Base interactions energy: -1013.316 where: short stacking energy: -418.400 Base-Backbone interact. energy: -1.950 local terms energy: -445.446895 where: bonds (distance) C4'-P energy: -77.709 bonds (distance) P-C4' energy: -84.892 flat angles C4'-P-C4' energy: -100.276 flat angles P-C4'-P energy: -58.102 tors. eta vs tors. theta energy: -124.467 Dist. restrs. and SS energy: 44.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1403.875242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.875242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.427946 (E_RNA) where: Base-Base interactions energy: -989.362 where: short stacking energy: -427.585 Base-Backbone interact. energy: -1.907 local terms energy: -461.159218 where: bonds (distance) C4'-P energy: -80.995 bonds (distance) P-C4' energy: -89.409 flat angles C4'-P-C4' energy: -98.804 flat angles P-C4'-P energy: -63.908 tors. eta vs tors. theta energy: -128.042 Dist. restrs. and SS energy: 48.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1364.849870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.849870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.692706 (E_RNA) where: Base-Base interactions energy: -970.812 where: short stacking energy: -408.911 Base-Backbone interact. energy: -1.099 local terms energy: -436.782024 where: bonds (distance) C4'-P energy: -83.903 bonds (distance) P-C4' energy: -86.744 flat angles C4'-P-C4' energy: -80.788 flat angles P-C4'-P energy: -55.700 tors. eta vs tors. theta energy: -129.648 Dist. restrs. and SS energy: 43.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1298.765603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.765603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.539155 (E_RNA) where: Base-Base interactions energy: -913.983 where: short stacking energy: -390.892 Base-Backbone interact. energy: -1.979 local terms energy: -428.576384 where: bonds (distance) C4'-P energy: -79.330 bonds (distance) P-C4' energy: -81.185 flat angles C4'-P-C4' energy: -88.436 flat angles P-C4'-P energy: -62.969 tors. eta vs tors. theta energy: -116.658 Dist. restrs. and SS energy: 45.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1219.064462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.064462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.930670 (E_RNA) where: Base-Base interactions energy: -861.535 where: short stacking energy: -353.623 Base-Backbone interact. energy: 3.681 local terms energy: -410.076036 where: bonds (distance) C4'-P energy: -81.226 bonds (distance) P-C4' energy: -85.436 flat angles C4'-P-C4' energy: -89.623 flat angles P-C4'-P energy: -59.189 tors. eta vs tors. theta energy: -94.601 Dist. restrs. and SS energy: 48.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1178.729109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.729109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.836675 (E_RNA) where: Base-Base interactions energy: -836.357 where: short stacking energy: -336.084 Base-Backbone interact. energy: -1.142 local terms energy: -384.338374 where: bonds (distance) C4'-P energy: -64.377 bonds (distance) P-C4' energy: -79.188 flat angles C4'-P-C4' energy: -83.946 flat angles P-C4'-P energy: -57.550 tors. eta vs tors. theta energy: -99.277 Dist. restrs. and SS energy: 43.108 (S_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: 53 Temperature: 1.300000 Total energy: -1086.127713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.127713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.455040 (E_RNA) where: Base-Base interactions energy: -775.566 where: short stacking energy: -313.832 Base-Backbone interact. energy: -2.354 local terms energy: -351.535748 where: bonds (distance) C4'-P energy: -67.879 bonds (distance) P-C4' energy: -73.143 flat angles C4'-P-C4' energy: -69.263 flat angles P-C4'-P energy: -50.806 tors. eta vs tors. theta energy: -90.445 Dist. restrs. and SS energy: 43.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1112.322794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.322794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.659944 (E_RNA) where: Base-Base interactions energy: -795.127 where: short stacking energy: -333.417 Base-Backbone interact. energy: 0.462 local terms energy: -359.995180 where: bonds (distance) C4'-P energy: -64.512 bonds (distance) P-C4' energy: -70.494 flat angles C4'-P-C4' energy: -78.400 flat angles P-C4'-P energy: -50.918 tors. eta vs tors. theta energy: -95.672 Dist. restrs. and SS energy: 42.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1481.228956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.228956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.217986 (E_RNA) where: Base-Base interactions energy: -1045.411 where: short stacking energy: -447.852 Base-Backbone interact. energy: -0.147 local terms energy: -482.660070 where: bonds (distance) C4'-P energy: -90.916 bonds (distance) P-C4' energy: -88.565 flat angles C4'-P-C4' energy: -105.704 flat angles P-C4'-P energy: -54.624 tors. eta vs tors. theta energy: -142.851 Dist. restrs. and SS energy: 46.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1425.639450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.639450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.171936 (E_RNA) where: Base-Base interactions energy: -1024.869 where: short stacking energy: -417.260 Base-Backbone interact. energy: -1.761 local terms energy: -447.541434 where: bonds (distance) C4'-P energy: -69.510 bonds (distance) P-C4' energy: -92.393 flat angles C4'-P-C4' energy: -101.174 flat angles P-C4'-P energy: -67.232 tors. eta vs tors. theta energy: -117.233 Dist. restrs. and SS energy: 48.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1432.858556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.858556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.841439 (E_RNA) where: Base-Base interactions energy: -990.566 where: short stacking energy: -420.952 Base-Backbone interact. energy: -1.461 local terms energy: -481.814658 where: bonds (distance) C4'-P energy: -85.897 bonds (distance) P-C4' energy: -94.637 flat angles C4'-P-C4' energy: -105.703 flat angles P-C4'-P energy: -69.347 tors. eta vs tors. theta energy: -126.231 Dist. restrs. and SS energy: 40.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1397.901214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.901214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.366502 (E_RNA) where: Base-Base interactions energy: -993.243 where: short stacking energy: -414.845 Base-Backbone interact. energy: 1.088 local terms energy: -449.211596 where: bonds (distance) C4'-P energy: -82.387 bonds (distance) P-C4' energy: -91.195 flat angles C4'-P-C4' energy: -91.165 flat angles P-C4'-P energy: -63.249 tors. eta vs tors. theta energy: -121.215 Dist. restrs. and SS energy: 43.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1333.537796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.537796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.158640 (E_RNA) where: Base-Base interactions energy: -935.670 where: short stacking energy: -398.728 Base-Backbone interact. energy: 1.300 local terms energy: -442.788467 where: bonds (distance) C4'-P energy: -81.409 bonds (distance) P-C4' energy: -82.236 flat angles C4'-P-C4' energy: -91.568 flat angles P-C4'-P energy: -67.289 tors. eta vs tors. theta energy: -120.286 Dist. restrs. and SS energy: 43.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1297.090156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.090156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.134933 (E_RNA) where: Base-Base interactions energy: -924.541 where: short stacking energy: -382.851 Base-Backbone interact. energy: 2.500 local terms energy: -420.093183 where: bonds (distance) C4'-P energy: -78.335 bonds (distance) P-C4' energy: -79.386 flat angles C4'-P-C4' energy: -90.933 flat angles P-C4'-P energy: -58.408 tors. eta vs tors. theta energy: -113.030 Dist. restrs. and SS energy: 45.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1227.094932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.094932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.517373 (E_RNA) where: Base-Base interactions energy: -875.422 where: short stacking energy: -372.698 Base-Backbone interact. energy: -0.740 local terms energy: -397.356072 where: bonds (distance) C4'-P energy: -72.661 bonds (distance) P-C4' energy: -79.688 flat angles C4'-P-C4' energy: -92.053 flat angles P-C4'-P energy: -43.897 tors. eta vs tors. theta energy: -109.057 Dist. restrs. and SS energy: 46.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1119.201747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.201747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.113729 (E_RNA) where: Base-Base interactions energy: -816.139 where: short stacking energy: -332.913 Base-Backbone interact. energy: -3.045 local terms energy: -343.929528 where: bonds (distance) C4'-P energy: -77.784 bonds (distance) P-C4' energy: -72.950 flat angles C4'-P-C4' energy: -79.380 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -87.533 Dist. restrs. and SS energy: 43.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1079.680794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.680794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.787351 (E_RNA) where: Base-Base interactions energy: -766.522 where: short stacking energy: -313.324 Base-Backbone interact. energy: -1.691 local terms energy: -350.574760 where: bonds (distance) C4'-P energy: -66.384 bonds (distance) P-C4' energy: -72.136 flat angles C4'-P-C4' energy: -75.952 flat angles P-C4'-P energy: -53.461 tors. eta vs tors. theta energy: -82.642 Dist. restrs. and SS energy: 39.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1088.379158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.379158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.473201 (E_RNA) where: Base-Base interactions energy: -781.920 where: short stacking energy: -307.307 Base-Backbone interact. energy: 6.501 local terms energy: -359.054043 where: bonds (distance) C4'-P energy: -71.915 bonds (distance) P-C4' energy: -79.992 flat angles C4'-P-C4' energy: -78.208 flat angles P-C4'-P energy: -46.979 tors. eta vs tors. theta energy: -81.960 Dist. restrs. and SS energy: 46.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1506.573372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.573372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.800968 (E_RNA) where: Base-Base interactions energy: -1056.074 where: short stacking energy: -453.463 Base-Backbone interact. energy: -1.134 local terms energy: -495.593295 where: bonds (distance) C4'-P energy: -99.045 bonds (distance) P-C4' energy: -90.066 flat angles C4'-P-C4' energy: -100.358 flat angles P-C4'-P energy: -70.307 tors. eta vs tors. theta energy: -135.817 Dist. restrs. and SS energy: 46.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1470.860882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.860882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.511721 (E_RNA) where: Base-Base interactions energy: -1032.452 where: short stacking energy: -416.072 Base-Backbone interact. energy: -2.278 local terms energy: -485.781834 where: bonds (distance) C4'-P energy: -95.699 bonds (distance) P-C4' energy: -84.588 flat angles C4'-P-C4' energy: -103.456 flat angles P-C4'-P energy: -75.560 tors. eta vs tors. theta energy: -126.479 Dist. restrs. and SS energy: 49.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1425.240027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.240027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.047880 (E_RNA) where: Base-Base interactions energy: -997.975 where: short stacking energy: -410.185 Base-Backbone interact. energy: -3.420 local terms energy: -471.652554 where: bonds (distance) C4'-P energy: -90.079 bonds (distance) P-C4' energy: -74.814 flat angles C4'-P-C4' energy: -102.609 flat angles P-C4'-P energy: -65.202 tors. eta vs tors. theta energy: -138.949 Dist. restrs. and SS energy: 47.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1410.647662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.647662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.142885 (E_RNA) where: Base-Base interactions energy: -982.635 where: short stacking energy: -430.547 Base-Backbone interact. energy: 0.595 local terms energy: -473.103112 where: bonds (distance) C4'-P energy: -90.594 bonds (distance) P-C4' energy: -76.810 flat angles C4'-P-C4' energy: -99.365 flat angles P-C4'-P energy: -72.525 tors. eta vs tors. theta energy: -133.809 Dist. restrs. and SS energy: 44.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1366.887495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.887495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.625236 (E_RNA) where: Base-Base interactions energy: -962.462 where: short stacking energy: -401.330 Base-Backbone interact. energy: -3.490 local terms energy: -447.673308 where: bonds (distance) C4'-P energy: -77.946 bonds (distance) P-C4' energy: -66.836 flat angles C4'-P-C4' energy: -101.892 flat angles P-C4'-P energy: -78.571 tors. eta vs tors. theta energy: -122.428 Dist. restrs. and SS energy: 46.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1327.733382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.733382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.119413 (E_RNA) where: Base-Base interactions energy: -913.851 where: short stacking energy: -378.284 Base-Backbone interact. energy: -1.999 local terms energy: -456.270160 where: bonds (distance) C4'-P energy: -85.475 bonds (distance) P-C4' energy: -93.675 flat angles C4'-P-C4' energy: -91.881 flat angles P-C4'-P energy: -64.956 tors. eta vs tors. theta energy: -120.283 Dist. restrs. and SS energy: 44.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1249.234396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.234396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.895273 (E_RNA) where: Base-Base interactions energy: -871.780 where: short stacking energy: -363.767 Base-Backbone interact. energy: 5.718 local terms energy: -431.832922 where: bonds (distance) C4'-P energy: -84.231 bonds (distance) P-C4' energy: -78.166 flat angles C4'-P-C4' energy: -93.391 flat angles P-C4'-P energy: -66.576 tors. eta vs tors. theta energy: -109.470 Dist. restrs. and SS energy: 48.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1126.907936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.907936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.984514 (E_RNA) where: Base-Base interactions energy: -806.873 where: short stacking energy: -338.273 Base-Backbone interact. energy: 2.909 local terms energy: -371.021257 where: bonds (distance) C4'-P energy: -77.717 bonds (distance) P-C4' energy: -62.646 flat angles C4'-P-C4' energy: -82.071 flat angles P-C4'-P energy: -45.893 tors. eta vs tors. theta energy: -102.696 Dist. restrs. and SS energy: 48.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1025.307005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.307005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.528494 (E_RNA) where: Base-Base interactions energy: -733.456 where: short stacking energy: -291.765 Base-Backbone interact. energy: -4.050 local terms energy: -344.021957 where: bonds (distance) C4'-P energy: -54.819 bonds (distance) P-C4' energy: -81.264 flat angles C4'-P-C4' energy: -78.111 flat angles P-C4'-P energy: -51.987 tors. eta vs tors. theta energy: -77.841 Dist. restrs. and SS energy: 56.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1142.189877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.189877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.584968 (E_RNA) where: Base-Base interactions energy: -811.590 where: short stacking energy: -331.584 Base-Backbone interact. energy: -0.903 local terms energy: -375.091908 where: bonds (distance) C4'-P energy: -65.115 bonds (distance) P-C4' energy: -70.059 flat angles C4'-P-C4' energy: -89.485 flat angles P-C4'-P energy: -54.415 tors. eta vs tors. theta energy: -96.018 Dist. restrs. and SS energy: 45.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1504.649641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.649641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.254717 (E_RNA) where: Base-Base interactions energy: -1052.740 where: short stacking energy: -450.915 Base-Backbone interact. energy: -4.976 local terms energy: -490.538143 where: bonds (distance) C4'-P energy: -89.633 bonds (distance) P-C4' energy: -95.724 flat angles C4'-P-C4' energy: -105.523 flat angles P-C4'-P energy: -70.946 tors. eta vs tors. theta energy: -128.712 Dist. restrs. and SS energy: 43.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1438.851966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.851966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.523641 (E_RNA) where: Base-Base interactions energy: -1028.052 where: short stacking energy: -426.567 Base-Backbone interact. energy: -1.657 local terms energy: -458.814828 where: bonds (distance) C4'-P energy: -76.871 bonds (distance) P-C4' energy: -77.490 flat angles C4'-P-C4' energy: -101.314 flat angles P-C4'-P energy: -64.575 tors. eta vs tors. theta energy: -138.566 Dist. restrs. and SS energy: 49.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1436.987238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.987238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.013680 (E_RNA) where: Base-Base interactions energy: -1006.655 where: short stacking energy: -435.169 Base-Backbone interact. energy: 0.428 local terms energy: -474.787151 where: bonds (distance) C4'-P energy: -89.097 bonds (distance) P-C4' energy: -94.838 flat angles C4'-P-C4' energy: -91.088 flat angles P-C4'-P energy: -67.525 tors. eta vs tors. theta energy: -132.238 Dist. restrs. and SS energy: 44.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1398.327714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.327714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.924615 (E_RNA) where: Base-Base interactions energy: -980.958 where: short stacking energy: -419.166 Base-Backbone interact. energy: -0.501 local terms energy: -464.466266 where: bonds (distance) C4'-P energy: -79.516 bonds (distance) P-C4' energy: -95.058 flat angles C4'-P-C4' energy: -98.660 flat angles P-C4'-P energy: -69.817 tors. eta vs tors. theta energy: -121.415 Dist. restrs. and SS energy: 47.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1359.203566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.203566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.195225 (E_RNA) where: Base-Base interactions energy: -944.345 where: short stacking energy: -395.413 Base-Backbone interact. energy: -3.070 local terms energy: -456.780254 where: bonds (distance) C4'-P energy: -76.964 bonds (distance) P-C4' energy: -84.475 flat angles C4'-P-C4' energy: -95.398 flat angles P-C4'-P energy: -71.239 tors. eta vs tors. theta energy: -128.705 Dist. restrs. and SS energy: 44.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1325.960809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.960809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.200535 (E_RNA) where: Base-Base interactions energy: -946.231 where: short stacking energy: -394.952 Base-Backbone interact. energy: -2.359 local terms energy: -417.610656 where: bonds (distance) C4'-P energy: -89.039 bonds (distance) P-C4' energy: -72.807 flat angles C4'-P-C4' energy: -83.634 flat angles P-C4'-P energy: -62.905 tors. eta vs tors. theta energy: -109.226 Dist. restrs. and SS energy: 40.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1245.682501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.682501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.728975 (E_RNA) where: Base-Base interactions energy: -882.259 where: short stacking energy: -382.406 Base-Backbone interact. energy: -2.311 local terms energy: -418.159754 where: bonds (distance) C4'-P energy: -73.714 bonds (distance) P-C4' energy: -85.707 flat angles C4'-P-C4' energy: -80.036 flat angles P-C4'-P energy: -64.223 tors. eta vs tors. theta energy: -114.479 Dist. restrs. and SS energy: 57.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1174.115758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.115758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.097375 (E_RNA) where: Base-Base interactions energy: -838.998 where: short stacking energy: -344.473 Base-Backbone interact. energy: -0.285 local terms energy: -372.814738 where: bonds (distance) C4'-P energy: -70.538 bonds (distance) P-C4' energy: -67.683 flat angles C4'-P-C4' energy: -86.089 flat angles P-C4'-P energy: -48.968 tors. eta vs tors. theta energy: -99.536 Dist. restrs. and SS energy: 37.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1162.898687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.898687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.657129 (E_RNA) where: Base-Base interactions energy: -842.946 where: short stacking energy: -345.610 Base-Backbone interact. energy: -1.588 local terms energy: -360.122817 where: bonds (distance) C4'-P energy: -68.460 bonds (distance) P-C4' energy: -68.952 flat angles C4'-P-C4' energy: -75.538 flat angles P-C4'-P energy: -48.022 tors. eta vs tors. theta energy: -99.151 Dist. restrs. and SS energy: 41.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -990.506104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.506104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.500539 (E_RNA) where: Base-Base interactions energy: -719.754 where: short stacking energy: -288.396 Base-Backbone interact. energy: 4.026 local terms energy: -318.772795 where: bonds (distance) C4'-P energy: -71.139 bonds (distance) P-C4' energy: -54.258 flat angles C4'-P-C4' energy: -65.232 flat angles P-C4'-P energy: -57.277 tors. eta vs tors. theta energy: -70.867 Dist. restrs. and SS energy: 43.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1507.150238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.150238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.728464 (E_RNA) where: Base-Base interactions energy: -1056.172 where: short stacking energy: -455.568 Base-Backbone interact. energy: -2.009 local terms energy: -492.546881 where: bonds (distance) C4'-P energy: -84.970 bonds (distance) P-C4' energy: -95.059 flat angles C4'-P-C4' energy: -102.170 flat angles P-C4'-P energy: -72.146 tors. eta vs tors. theta energy: -138.201 Dist. restrs. and SS energy: 43.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1447.760682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.760682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.277633 (E_RNA) where: Base-Base interactions energy: -1013.725 where: short stacking energy: -435.191 Base-Backbone interact. energy: -1.089 local terms energy: -475.463023 where: bonds (distance) C4'-P energy: -92.157 bonds (distance) P-C4' energy: -93.118 flat angles C4'-P-C4' energy: -98.010 flat angles P-C4'-P energy: -71.162 tors. eta vs tors. theta energy: -121.017 Dist. restrs. and SS energy: 42.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1401.275777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.275777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.155021 (E_RNA) where: Base-Base interactions energy: -996.101 where: short stacking energy: -402.603 Base-Backbone interact. energy: 3.605 local terms energy: -460.659310 where: bonds (distance) C4'-P energy: -84.674 bonds (distance) P-C4' energy: -86.549 flat angles C4'-P-C4' energy: -99.398 flat angles P-C4'-P energy: -74.283 tors. eta vs tors. theta energy: -115.755 Dist. restrs. and SS energy: 51.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1402.354709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.354709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.650198 (E_RNA) where: Base-Base interactions energy: -963.987 where: short stacking energy: -410.871 Base-Backbone interact. energy: -2.460 local terms energy: -478.203209 where: bonds (distance) C4'-P energy: -76.477 bonds (distance) P-C4' energy: -97.494 flat angles C4'-P-C4' energy: -102.252 flat angles P-C4'-P energy: -73.294 tors. eta vs tors. theta energy: -128.685 Dist. restrs. and SS energy: 42.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1381.818521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.818521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.000261 (E_RNA) where: Base-Base interactions energy: -954.856 where: short stacking energy: -407.393 Base-Backbone interact. energy: -2.645 local terms energy: -467.499261 where: bonds (distance) C4'-P energy: -91.034 bonds (distance) P-C4' energy: -86.985 flat angles C4'-P-C4' energy: -95.723 flat angles P-C4'-P energy: -58.545 tors. eta vs tors. theta energy: -135.212 Dist. restrs. and SS energy: 43.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1316.504404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.504404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.909466 (E_RNA) where: Base-Base interactions energy: -923.397 where: short stacking energy: -370.628 Base-Backbone interact. energy: 0.879 local terms energy: -444.391745 where: bonds (distance) C4'-P energy: -64.005 bonds (distance) P-C4' energy: -91.795 flat angles C4'-P-C4' energy: -104.427 flat angles P-C4'-P energy: -65.556 tors. eta vs tors. theta energy: -118.609 Dist. restrs. and SS energy: 50.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1215.515059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.515059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.311876 (E_RNA) where: Base-Base interactions energy: -842.699 where: short stacking energy: -341.129 Base-Backbone interact. energy: -1.066 local terms energy: -421.547059 where: bonds (distance) C4'-P energy: -81.439 bonds (distance) P-C4' energy: -85.060 flat angles C4'-P-C4' energy: -83.043 flat angles P-C4'-P energy: -68.462 tors. eta vs tors. theta energy: -103.543 Dist. restrs. and SS energy: 49.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1207.480588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.480588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.662353 (E_RNA) where: Base-Base interactions energy: -861.986 where: short stacking energy: -364.767 Base-Backbone interact. energy: -1.520 local terms energy: -401.155915 where: bonds (distance) C4'-P energy: -58.252 bonds (distance) P-C4' energy: -78.954 flat angles C4'-P-C4' energy: -89.203 flat angles P-C4'-P energy: -61.825 tors. eta vs tors. theta energy: -112.921 Dist. restrs. and SS energy: 57.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1166.921575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.921575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.018851 (E_RNA) where: Base-Base interactions energy: -837.643 where: short stacking energy: -349.685 Base-Backbone interact. energy: 1.119 local terms energy: -382.494793 where: bonds (distance) C4'-P energy: -75.614 bonds (distance) P-C4' energy: -67.680 flat angles C4'-P-C4' energy: -85.352 flat angles P-C4'-P energy: -53.440 tors. eta vs tors. theta energy: -100.408 Dist. restrs. and SS energy: 52.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1005.576823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.576823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.218137 (E_RNA) where: Base-Base interactions energy: -721.300 where: short stacking energy: -285.049 Base-Backbone interact. energy: -1.022 local terms energy: -327.895492 where: bonds (distance) C4'-P energy: -68.644 bonds (distance) P-C4' energy: -57.772 flat angles C4'-P-C4' energy: -70.756 flat angles P-C4'-P energy: -51.686 tors. eta vs tors. theta energy: -79.037 Dist. restrs. and SS energy: 44.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1488.589853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.589853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.746498 (E_RNA) where: Base-Base interactions energy: -1048.986 where: short stacking energy: -450.033 Base-Backbone interact. energy: -0.400 local terms energy: -483.361193 where: bonds (distance) C4'-P energy: -72.626 bonds (distance) P-C4' energy: -92.210 flat angles C4'-P-C4' energy: -112.441 flat angles P-C4'-P energy: -69.691 tors. eta vs tors. theta energy: -136.393 Dist. restrs. and SS energy: 44.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1460.857509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.857509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.120126 (E_RNA) where: Base-Base interactions energy: -1028.738 where: short stacking energy: -438.528 Base-Backbone interact. energy: 2.753 local terms energy: -480.134891 where: bonds (distance) C4'-P energy: -74.177 bonds (distance) P-C4' energy: -95.147 flat angles C4'-P-C4' energy: -97.637 flat angles P-C4'-P energy: -80.434 tors. eta vs tors. theta energy: -132.740 Dist. restrs. and SS energy: 45.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1408.873388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.873388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.457888 (E_RNA) where: Base-Base interactions energy: -974.999 where: short stacking energy: -425.328 Base-Backbone interact. energy: -0.537 local terms energy: -474.922574 where: bonds (distance) C4'-P energy: -96.172 bonds (distance) P-C4' energy: -80.862 flat angles C4'-P-C4' energy: -99.218 flat angles P-C4'-P energy: -74.227 tors. eta vs tors. theta energy: -124.444 Dist. restrs. and SS energy: 41.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1375.040415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.040415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.189076 (E_RNA) where: Base-Base interactions energy: -981.028 where: short stacking energy: -416.231 Base-Backbone interact. energy: -1.524 local terms energy: -443.637114 where: bonds (distance) C4'-P energy: -81.336 bonds (distance) P-C4' energy: -86.856 flat angles C4'-P-C4' energy: -86.592 flat angles P-C4'-P energy: -61.294 tors. eta vs tors. theta energy: -127.559 Dist. restrs. and SS energy: 51.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1354.417222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.417222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.434889 (E_RNA) where: Base-Base interactions energy: -965.438 where: short stacking energy: -406.515 Base-Backbone interact. energy: -1.255 local terms energy: -428.741033 where: bonds (distance) C4'-P energy: -71.064 bonds (distance) P-C4' energy: -82.942 flat angles C4'-P-C4' energy: -91.551 flat angles P-C4'-P energy: -58.152 tors. eta vs tors. theta energy: -125.033 Dist. restrs. and SS energy: 41.018 (S_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: 58 Temperature: 1.150000 Total energy: -1301.166871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.166871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.255262 (E_RNA) where: Base-Base interactions energy: -899.900 where: short stacking energy: -373.913 Base-Backbone interact. energy: -0.443 local terms energy: -448.911600 where: bonds (distance) C4'-P energy: -91.348 bonds (distance) P-C4' energy: -84.310 flat angles C4'-P-C4' energy: -88.504 flat angles P-C4'-P energy: -66.914 tors. eta vs tors. theta energy: -117.835 Dist. restrs. and SS energy: 48.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1249.806657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.806657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.100727 (E_RNA) where: Base-Base interactions energy: -873.272 where: short stacking energy: -372.594 Base-Backbone interact. energy: -1.034 local terms energy: -417.794514 where: bonds (distance) C4'-P energy: -79.919 bonds (distance) P-C4' energy: -73.364 flat angles C4'-P-C4' energy: -97.912 flat angles P-C4'-P energy: -49.779 tors. eta vs tors. theta energy: -116.821 Dist. restrs. and SS energy: 42.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1228.265492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.265492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.344034 (E_RNA) where: Base-Base interactions energy: -881.647 where: short stacking energy: -371.465 Base-Backbone interact. energy: 0.397 local terms energy: -394.093615 where: bonds (distance) C4'-P energy: -80.300 bonds (distance) P-C4' energy: -66.956 flat angles C4'-P-C4' energy: -85.673 flat angles P-C4'-P energy: -43.841 tors. eta vs tors. theta energy: -117.323 Dist. restrs. and SS energy: 47.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1171.898693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.898693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.601363 (E_RNA) where: Base-Base interactions energy: -848.961 where: short stacking energy: -355.047 Base-Backbone interact. energy: 0.261 local terms energy: -365.900704 where: bonds (distance) C4'-P energy: -71.306 bonds (distance) P-C4' energy: -71.024 flat angles C4'-P-C4' energy: -76.427 flat angles P-C4'-P energy: -46.340 tors. eta vs tors. theta energy: -100.803 Dist. restrs. and SS energy: 42.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1026.386342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.386342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.119970 (E_RNA) where: Base-Base interactions energy: -721.858 where: short stacking energy: -261.739 Base-Backbone interact. energy: 4.294 local terms energy: -355.556186 where: bonds (distance) C4'-P energy: -82.417 bonds (distance) P-C4' energy: -75.536 flat angles C4'-P-C4' energy: -71.935 flat angles P-C4'-P energy: -53.032 tors. eta vs tors. theta energy: -72.637 Dist. restrs. and SS energy: 46.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1501.612099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.612099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.904518 (E_RNA) where: Base-Base interactions energy: -1063.358 where: short stacking energy: -447.445 Base-Backbone interact. energy: 2.441 local terms energy: -483.988067 where: bonds (distance) C4'-P energy: -87.172 bonds (distance) P-C4' energy: -92.822 flat angles C4'-P-C4' energy: -106.014 flat angles P-C4'-P energy: -70.143 tors. eta vs tors. theta energy: -127.838 Dist. restrs. and SS energy: 43.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1478.299387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.299387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.965966 (E_RNA) where: Base-Base interactions energy: -1016.264 where: short stacking energy: -439.704 Base-Backbone interact. energy: -1.608 local terms energy: -502.093589 where: bonds (distance) C4'-P energy: -86.276 bonds (distance) P-C4' energy: -90.884 flat angles C4'-P-C4' energy: -110.435 flat angles P-C4'-P energy: -77.786 tors. eta vs tors. theta energy: -136.713 Dist. restrs. and SS energy: 41.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1426.039746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.039746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.472536 (E_RNA) where: Base-Base interactions energy: -992.733 where: short stacking energy: -434.670 Base-Backbone interact. energy: -0.986 local terms energy: -475.753757 where: bonds (distance) C4'-P energy: -93.442 bonds (distance) P-C4' energy: -87.687 flat angles C4'-P-C4' energy: -101.049 flat angles P-C4'-P energy: -63.900 tors. eta vs tors. theta energy: -129.676 Dist. restrs. and SS energy: 43.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1372.253188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.253188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.184758 (E_RNA) where: Base-Base interactions energy: -955.574 where: short stacking energy: -401.969 Base-Backbone interact. energy: -3.091 local terms energy: -460.518969 where: bonds (distance) C4'-P energy: -76.921 bonds (distance) P-C4' energy: -88.328 flat angles C4'-P-C4' energy: -103.541 flat angles P-C4'-P energy: -69.065 tors. eta vs tors. theta energy: -122.663 Dist. restrs. and SS energy: 46.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1314.119233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.119233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.744989 (E_RNA) where: Base-Base interactions energy: -927.602 where: short stacking energy: -376.281 Base-Backbone interact. energy: -2.760 local terms energy: -428.382969 where: bonds (distance) C4'-P energy: -79.029 bonds (distance) P-C4' energy: -77.951 flat angles C4'-P-C4' energy: -91.068 flat angles P-C4'-P energy: -64.010 tors. eta vs tors. theta energy: -116.325 Dist. restrs. and SS energy: 44.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1312.147196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.147196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.966089 (E_RNA) where: Base-Base interactions energy: -941.878 where: short stacking energy: -409.453 Base-Backbone interact. energy: -1.582 local terms energy: -412.505993 where: bonds (distance) C4'-P energy: -52.552 bonds (distance) P-C4' energy: -87.488 flat angles C4'-P-C4' energy: -82.973 flat angles P-C4'-P energy: -62.062 tors. eta vs tors. theta energy: -127.431 Dist. restrs. and SS energy: 43.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1257.770085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.770085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.861632 (E_RNA) where: Base-Base interactions energy: -914.591 where: short stacking energy: -378.434 Base-Backbone interact. energy: -2.264 local terms energy: -384.006236 where: bonds (distance) C4'-P energy: -76.046 bonds (distance) P-C4' energy: -53.805 flat angles C4'-P-C4' energy: -84.914 flat angles P-C4'-P energy: -56.815 tors. eta vs tors. theta energy: -112.426 Dist. restrs. and SS energy: 43.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1225.478759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.478759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.297410 (E_RNA) where: Base-Base interactions energy: -841.017 where: short stacking energy: -347.060 Base-Backbone interact. energy: 0.301 local terms energy: -424.581429 where: bonds (distance) C4'-P energy: -72.075 bonds (distance) P-C4' energy: -78.051 flat angles C4'-P-C4' energy: -87.826 flat angles P-C4'-P energy: -60.819 tors. eta vs tors. theta energy: -125.810 Dist. restrs. and SS energy: 39.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1195.342069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.342069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.935583 (E_RNA) where: Base-Base interactions energy: -848.798 where: short stacking energy: -345.699 Base-Backbone interact. energy: -3.614 local terms energy: -391.523725 where: bonds (distance) C4'-P energy: -68.519 bonds (distance) P-C4' energy: -81.817 flat angles C4'-P-C4' energy: -86.211 flat angles P-C4'-P energy: -53.207 tors. eta vs tors. theta energy: -101.771 Dist. restrs. and SS energy: 48.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1061.763508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.763508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.849537 (E_RNA) where: Base-Base interactions energy: -767.588 where: short stacking energy: -316.322 Base-Backbone interact. energy: -0.464 local terms energy: -344.797640 where: bonds (distance) C4'-P energy: -50.946 bonds (distance) P-C4' energy: -95.541 flat angles C4'-P-C4' energy: -80.782 flat angles P-C4'-P energy: -41.402 tors. eta vs tors. theta energy: -76.127 Dist. restrs. and SS energy: 51.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1492.128972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.128972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.894539 (E_RNA) where: Base-Base interactions energy: -1035.138 where: short stacking energy: -456.431 Base-Backbone interact. energy: -3.384 local terms energy: -499.372142 where: bonds (distance) C4'-P energy: -88.551 bonds (distance) P-C4' energy: -94.454 flat angles C4'-P-C4' energy: -109.574 flat angles P-C4'-P energy: -72.889 tors. eta vs tors. theta energy: -133.904 Dist. restrs. and SS energy: 45.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1463.444590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.444590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.610619 (E_RNA) where: Base-Base interactions energy: -1029.094 where: short stacking energy: -446.277 Base-Backbone interact. energy: 1.925 local terms energy: -480.441498 where: bonds (distance) C4'-P energy: -81.465 bonds (distance) P-C4' energy: -85.136 flat angles C4'-P-C4' energy: -108.686 flat angles P-C4'-P energy: -78.597 tors. eta vs tors. theta energy: -126.557 Dist. restrs. and SS energy: 44.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1398.289804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.289804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.005070 (E_RNA) where: Base-Base interactions energy: -990.514 where: short stacking energy: -435.169 Base-Backbone interact. energy: -2.402 local terms energy: -454.088880 where: bonds (distance) C4'-P energy: -79.411 bonds (distance) P-C4' energy: -71.931 flat angles C4'-P-C4' energy: -102.074 flat angles P-C4'-P energy: -73.220 tors. eta vs tors. theta energy: -127.453 Dist. restrs. and SS energy: 48.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1399.271994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.271994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.775079 (E_RNA) where: Base-Base interactions energy: -981.853 where: short stacking energy: -398.740 Base-Backbone interact. energy: 2.775 local terms energy: -463.697552 where: bonds (distance) C4'-P energy: -93.932 bonds (distance) P-C4' energy: -78.211 flat angles C4'-P-C4' energy: -92.353 flat angles P-C4'-P energy: -70.558 tors. eta vs tors. theta energy: -128.642 Dist. restrs. and SS energy: 43.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1348.390837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.390837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.623556 (E_RNA) where: Base-Base interactions energy: -973.038 where: short stacking energy: -400.294 Base-Backbone interact. energy: 1.228 local terms energy: -421.813676 where: bonds (distance) C4'-P energy: -77.667 bonds (distance) P-C4' energy: -77.564 flat angles C4'-P-C4' energy: -92.929 flat angles P-C4'-P energy: -62.493 tors. eta vs tors. theta energy: -111.160 Dist. restrs. and SS energy: 45.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1327.697953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.697953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.951187 (E_RNA) where: Base-Base interactions energy: -925.535 where: short stacking energy: -395.622 Base-Backbone interact. energy: -1.244 local terms energy: -447.172243 where: bonds (distance) C4'-P energy: -83.615 bonds (distance) P-C4' energy: -88.627 flat angles C4'-P-C4' energy: -88.572 flat angles P-C4'-P energy: -61.961 tors. eta vs tors. theta energy: -124.397 Dist. restrs. and SS energy: 46.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1266.977169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.977169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.727672 (E_RNA) where: Base-Base interactions energy: -892.228 where: short stacking energy: -371.539 Base-Backbone interact. energy: -0.552 local terms energy: -420.947820 where: bonds (distance) C4'-P energy: -75.279 bonds (distance) P-C4' energy: -77.508 flat angles C4'-P-C4' energy: -95.734 flat angles P-C4'-P energy: -54.918 tors. eta vs tors. theta energy: -117.508 Dist. restrs. and SS energy: 46.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1222.081634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.081634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.899476 (E_RNA) where: Base-Base interactions energy: -876.915 where: short stacking energy: -370.545 Base-Backbone interact. energy: -1.078 local terms energy: -392.906426 where: bonds (distance) C4'-P energy: -68.147 bonds (distance) P-C4' energy: -68.656 flat angles C4'-P-C4' energy: -85.813 flat angles P-C4'-P energy: -60.255 tors. eta vs tors. theta energy: -110.035 Dist. restrs. and SS energy: 48.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1166.909411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.909411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.280194 (E_RNA) where: Base-Base interactions energy: -805.644 where: short stacking energy: -347.832 Base-Backbone interact. energy: -2.826 local terms energy: -400.810350 where: bonds (distance) C4'-P energy: -82.048 bonds (distance) P-C4' energy: -82.807 flat angles C4'-P-C4' energy: -81.223 flat angles P-C4'-P energy: -53.988 tors. eta vs tors. theta energy: -100.744 Dist. restrs. and SS energy: 42.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -967.961209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.961209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.657631 (E_RNA) where: Base-Base interactions energy: -704.487 where: short stacking energy: -299.630 Base-Backbone interact. energy: 0.942 local terms energy: -322.111882 where: bonds (distance) C4'-P energy: -68.757 bonds (distance) P-C4' energy: -70.298 flat angles C4'-P-C4' energy: -69.007 flat angles P-C4'-P energy: -41.973 tors. eta vs tors. theta energy: -72.078 Dist. restrs. and SS energy: 57.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1495.824215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.824215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.974967 (E_RNA) where: Base-Base interactions energy: -1061.901 where: short stacking energy: -458.966 Base-Backbone interact. energy: -1.496 local terms energy: -479.578540 where: bonds (distance) C4'-P energy: -92.067 bonds (distance) P-C4' energy: -97.901 flat angles C4'-P-C4' energy: -94.478 flat angles P-C4'-P energy: -67.575 tors. eta vs tors. theta energy: -127.558 Dist. restrs. and SS energy: 47.151 (S_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: 61 Temperature: 0.950000 Total energy: -1451.772019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.772019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.684004 (E_RNA) where: Base-Base interactions energy: -1013.447 where: short stacking energy: -411.531 Base-Backbone interact. energy: -0.668 local terms energy: -480.568398 where: bonds (distance) C4'-P energy: -84.493 bonds (distance) P-C4' energy: -99.435 flat angles C4'-P-C4' energy: -96.743 flat angles P-C4'-P energy: -75.024 tors. eta vs tors. theta energy: -124.874 Dist. restrs. and SS energy: 42.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1416.409003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.409003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.116383 (E_RNA) where: Base-Base interactions energy: -986.362 where: short stacking energy: -404.117 Base-Backbone interact. energy: 1.009 local terms energy: -479.764063 where: bonds (distance) C4'-P energy: -79.117 bonds (distance) P-C4' energy: -93.229 flat angles C4'-P-C4' energy: -110.272 flat angles P-C4'-P energy: -71.263 tors. eta vs tors. theta energy: -125.883 Dist. restrs. and SS energy: 48.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1380.546035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.546035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.826945 (E_RNA) where: Base-Base interactions energy: -945.491 where: short stacking energy: -397.609 Base-Backbone interact. energy: 3.317 local terms energy: -481.652716 where: bonds (distance) C4'-P energy: -73.923 bonds (distance) P-C4' energy: -105.702 flat angles C4'-P-C4' energy: -104.131 flat angles P-C4'-P energy: -69.483 tors. eta vs tors. theta energy: -128.413 Dist. restrs. and SS energy: 43.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1333.910837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.910837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.629483 (E_RNA) where: Base-Base interactions energy: -930.101 where: short stacking energy: -395.378 Base-Backbone interact. energy: -0.773 local terms energy: -449.755166 where: bonds (distance) C4'-P energy: -83.576 bonds (distance) P-C4' energy: -83.819 flat angles C4'-P-C4' energy: -97.941 flat angles P-C4'-P energy: -67.857 tors. eta vs tors. theta energy: -116.562 Dist. restrs. and SS energy: 46.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1326.261491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.261491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.700126 (E_RNA) where: Base-Base interactions energy: -930.633 where: short stacking energy: -378.673 Base-Backbone interact. energy: 0.301 local terms energy: -438.367560 where: bonds (distance) C4'-P energy: -78.560 bonds (distance) P-C4' energy: -87.917 flat angles C4'-P-C4' energy: -86.054 flat angles P-C4'-P energy: -63.692 tors. eta vs tors. theta energy: -122.145 Dist. restrs. and SS energy: 42.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1291.371283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.371283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.243806 (E_RNA) where: Base-Base interactions energy: -911.747 where: short stacking energy: -380.552 Base-Backbone interact. energy: -2.044 local terms energy: -422.452526 where: bonds (distance) C4'-P energy: -77.998 bonds (distance) P-C4' energy: -85.615 flat angles C4'-P-C4' energy: -93.110 flat angles P-C4'-P energy: -53.146 tors. eta vs tors. theta energy: -112.584 Dist. restrs. and SS energy: 44.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1223.882804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.882804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.501756 (E_RNA) where: Base-Base interactions energy: -861.372 where: short stacking energy: -338.889 Base-Backbone interact. energy: -1.793 local terms energy: -407.335997 where: bonds (distance) C4'-P energy: -72.812 bonds (distance) P-C4' energy: -67.660 flat angles C4'-P-C4' energy: -82.549 flat angles P-C4'-P energy: -65.946 tors. eta vs tors. theta energy: -118.369 Dist. restrs. and SS energy: 46.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1143.878433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.878433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.694465 (E_RNA) where: Base-Base interactions energy: -811.335 where: short stacking energy: -330.422 Base-Backbone interact. energy: -2.074 local terms energy: -382.285545 where: bonds (distance) C4'-P energy: -64.823 bonds (distance) P-C4' energy: -82.356 flat angles C4'-P-C4' energy: -82.549 flat angles P-C4'-P energy: -52.875 tors. eta vs tors. theta energy: -99.683 Dist. restrs. and SS energy: 51.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -995.678336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.678336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.617684 (E_RNA) where: Base-Base interactions energy: -698.606 where: short stacking energy: -288.131 Base-Backbone interact. energy: -0.984 local terms energy: -339.027958 where: bonds (distance) C4'-P energy: -67.182 bonds (distance) P-C4' energy: -74.874 flat angles C4'-P-C4' energy: -66.779 flat angles P-C4'-P energy: -49.468 tors. eta vs tors. theta energy: -80.724 Dist. restrs. and SS energy: 42.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1492.179729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.179729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.357011 (E_RNA) where: Base-Base interactions energy: -1038.568 where: short stacking energy: -448.716 Base-Backbone interact. energy: -1.380 local terms energy: -496.409097 where: bonds (distance) C4'-P energy: -97.723 bonds (distance) P-C4' energy: -94.057 flat angles C4'-P-C4' energy: -108.469 flat angles P-C4'-P energy: -65.864 tors. eta vs tors. theta energy: -130.296 Dist. restrs. and SS energy: 44.177 (S_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: 62 Temperature: 0.950000 Total energy: -1444.974350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.974350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.699056 (E_RNA) where: Base-Base interactions energy: -1014.225 where: short stacking energy: -426.764 Base-Backbone interact. energy: -1.392 local terms energy: -475.081641 where: bonds (distance) C4'-P energy: -99.842 bonds (distance) P-C4' energy: -90.171 flat angles C4'-P-C4' energy: -97.699 flat angles P-C4'-P energy: -57.539 tors. eta vs tors. theta energy: -129.831 Dist. restrs. and SS energy: 45.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1424.476705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.476705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.629511 (E_RNA) where: Base-Base interactions energy: -993.892 where: short stacking energy: -441.919 Base-Backbone interact. energy: -1.432 local terms energy: -475.305710 where: bonds (distance) C4'-P energy: -80.626 bonds (distance) P-C4' energy: -84.219 flat angles C4'-P-C4' energy: -108.259 flat angles P-C4'-P energy: -64.512 tors. eta vs tors. theta energy: -137.690 Dist. restrs. and SS energy: 46.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1375.677095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.677095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.958614 (E_RNA) where: Base-Base interactions energy: -972.808 where: short stacking energy: -405.003 Base-Backbone interact. energy: -1.617 local terms energy: -447.533455 where: bonds (distance) C4'-P energy: -75.547 bonds (distance) P-C4' energy: -91.096 flat angles C4'-P-C4' energy: -89.576 flat angles P-C4'-P energy: -72.032 tors. eta vs tors. theta energy: -119.282 Dist. restrs. and SS energy: 46.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1327.754283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.754283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.161211 (E_RNA) where: Base-Base interactions energy: -919.170 where: short stacking energy: -389.451 Base-Backbone interact. energy: -0.885 local terms energy: -453.105506 where: bonds (distance) C4'-P energy: -82.267 bonds (distance) P-C4' energy: -81.677 flat angles C4'-P-C4' energy: -92.129 flat angles P-C4'-P energy: -67.559 tors. eta vs tors. theta energy: -129.473 Dist. restrs. and SS energy: 45.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1279.827713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.827713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.705390 (E_RNA) where: Base-Base interactions energy: -923.335 where: short stacking energy: -361.612 Base-Backbone interact. energy: 0.043 local terms energy: -401.413402 where: bonds (distance) C4'-P energy: -77.460 bonds (distance) P-C4' energy: -79.760 flat angles C4'-P-C4' energy: -79.273 flat angles P-C4'-P energy: -48.582 tors. eta vs tors. theta energy: -116.339 Dist. restrs. and SS energy: 44.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1279.053954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.053954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.075170 (E_RNA) where: Base-Base interactions energy: -900.034 where: short stacking energy: -377.438 Base-Backbone interact. energy: -1.805 local terms energy: -421.236297 where: bonds (distance) C4'-P energy: -72.935 bonds (distance) P-C4' energy: -85.449 flat angles C4'-P-C4' energy: -86.415 flat angles P-C4'-P energy: -65.822 tors. eta vs tors. theta energy: -110.616 Dist. restrs. and SS energy: 44.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1212.047408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.047408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.677936 (E_RNA) where: Base-Base interactions energy: -862.628 where: short stacking energy: -360.185 Base-Backbone interact. energy: -1.390 local terms energy: -394.660106 where: bonds (distance) C4'-P energy: -63.080 bonds (distance) P-C4' energy: -80.436 flat angles C4'-P-C4' energy: -88.718 flat angles P-C4'-P energy: -47.440 tors. eta vs tors. theta energy: -114.987 Dist. restrs. and SS energy: 46.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1171.309202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.309202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.199001 (E_RNA) where: Base-Base interactions energy: -834.435 where: short stacking energy: -361.703 Base-Backbone interact. energy: 0.133 local terms energy: -376.897193 where: bonds (distance) C4'-P energy: -79.933 bonds (distance) P-C4' energy: -81.710 flat angles C4'-P-C4' energy: -77.121 flat angles P-C4'-P energy: -40.349 tors. eta vs tors. theta energy: -97.783 Dist. restrs. and SS energy: 39.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1004.965544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.965544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.637919 (E_RNA) where: Base-Base interactions energy: -709.273 where: short stacking energy: -285.961 Base-Backbone interact. energy: 3.797 local terms energy: -342.162658 where: bonds (distance) C4'-P energy: -56.716 bonds (distance) P-C4' energy: -68.721 flat angles C4'-P-C4' energy: -91.566 flat angles P-C4'-P energy: -45.703 tors. eta vs tors. theta energy: -79.457 Dist. restrs. and SS energy: 42.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1494.147388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.147388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.107911 (E_RNA) where: Base-Base interactions energy: -1065.625 where: short stacking energy: -452.012 Base-Backbone interact. energy: -1.011 local terms energy: -472.472649 where: bonds (distance) C4'-P energy: -85.270 bonds (distance) P-C4' energy: -82.613 flat angles C4'-P-C4' energy: -104.895 flat angles P-C4'-P energy: -65.120 tors. eta vs tors. theta energy: -134.575 Dist. restrs. and SS energy: 44.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1436.417120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.417120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.260889 (E_RNA) where: Base-Base interactions energy: -1008.620 where: short stacking energy: -432.155 Base-Backbone interact. energy: -2.329 local terms energy: -470.312625 where: bonds (distance) C4'-P energy: -91.857 bonds (distance) P-C4' energy: -92.902 flat angles C4'-P-C4' energy: -100.314 flat angles P-C4'-P energy: -52.290 tors. eta vs tors. theta energy: -132.950 Dist. restrs. and SS energy: 44.844 (S_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: 63 Temperature: 1.000000 Total energy: -1422.469714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.469714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.522496 (E_RNA) where: Base-Base interactions energy: -1014.485 where: short stacking energy: -431.757 Base-Backbone interact. energy: 2.216 local terms energy: -454.252726 where: bonds (distance) C4'-P energy: -88.676 bonds (distance) P-C4' energy: -81.715 flat angles C4'-P-C4' energy: -88.633 flat angles P-C4'-P energy: -59.040 tors. eta vs tors. theta energy: -136.189 Dist. restrs. and SS energy: 44.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1389.144354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.144354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.318088 (E_RNA) where: Base-Base interactions energy: -979.087 where: short stacking energy: -407.202 Base-Backbone interact. energy: -2.775 local terms energy: -450.456953 where: bonds (distance) C4'-P energy: -86.633 bonds (distance) P-C4' energy: -85.596 flat angles C4'-P-C4' energy: -97.685 flat angles P-C4'-P energy: -62.153 tors. eta vs tors. theta energy: -118.390 Dist. restrs. and SS energy: 43.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1349.166064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.166064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.964840 (E_RNA) where: Base-Base interactions energy: -951.389 where: short stacking energy: -399.084 Base-Backbone interact. energy: 0.883 local terms energy: -448.459471 where: bonds (distance) C4'-P energy: -84.717 bonds (distance) P-C4' energy: -85.760 flat angles C4'-P-C4' energy: -87.545 flat angles P-C4'-P energy: -64.228 tors. eta vs tors. theta energy: -126.210 Dist. restrs. and SS energy: 49.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1344.484423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.484423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.312363 (E_RNA) where: Base-Base interactions energy: -935.148 where: short stacking energy: -401.320 Base-Backbone interact. energy: -2.102 local terms energy: -452.062955 where: bonds (distance) C4'-P energy: -84.382 bonds (distance) P-C4' energy: -89.784 flat angles C4'-P-C4' energy: -95.019 flat angles P-C4'-P energy: -54.512 tors. eta vs tors. theta energy: -128.367 Dist. restrs. and SS energy: 44.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1286.511928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.511928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.440896 (E_RNA) where: Base-Base interactions energy: -917.741 where: short stacking energy: -366.237 Base-Backbone interact. energy: -2.206 local terms energy: -417.493933 where: bonds (distance) C4'-P energy: -83.119 bonds (distance) P-C4' energy: -82.475 flat angles C4'-P-C4' energy: -76.108 flat angles P-C4'-P energy: -63.946 tors. eta vs tors. theta energy: -111.846 Dist. restrs. and SS energy: 50.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1226.105048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.105048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.239688 (E_RNA) where: Base-Base interactions energy: -886.072 where: short stacking energy: -367.763 Base-Backbone interact. energy: -0.810 local terms energy: -382.357441 where: bonds (distance) C4'-P energy: -66.073 bonds (distance) P-C4' energy: -70.171 flat angles C4'-P-C4' energy: -83.497 flat angles P-C4'-P energy: -55.060 tors. eta vs tors. theta energy: -107.556 Dist. restrs. and SS energy: 43.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1238.540695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.540695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.259047 (E_RNA) where: Base-Base interactions energy: -885.540 where: short stacking energy: -367.353 Base-Backbone interact. energy: -1.790 local terms energy: -391.929015 where: bonds (distance) C4'-P energy: -60.906 bonds (distance) P-C4' energy: -71.586 flat angles C4'-P-C4' energy: -83.997 flat angles P-C4'-P energy: -62.630 tors. eta vs tors. theta energy: -112.810 Dist. restrs. and SS energy: 40.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1054.236833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.236833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.139354 (E_RNA) where: Base-Base interactions energy: -760.141 where: short stacking energy: -308.908 Base-Backbone interact. energy: -1.950 local terms energy: -349.048801 where: bonds (distance) C4'-P energy: -55.589 bonds (distance) P-C4' energy: -87.412 flat angles C4'-P-C4' energy: -79.463 flat angles P-C4'-P energy: -52.008 tors. eta vs tors. theta energy: -74.576 Dist. restrs. and SS energy: 56.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1495.308388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.308388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.357954 (E_RNA) where: Base-Base interactions energy: -1039.360 where: short stacking energy: -462.404 Base-Backbone interact. energy: -2.140 local terms energy: -498.857480 where: bonds (distance) C4'-P energy: -94.965 bonds (distance) P-C4' energy: -92.054 flat angles C4'-P-C4' energy: -109.976 flat angles P-C4'-P energy: -65.154 tors. eta vs tors. theta energy: -136.709 Dist. restrs. and SS energy: 45.050 (S_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: 64 Temperature: 0.950000 Total energy: -1470.677868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.677868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.265956 (E_RNA) where: Base-Base interactions energy: -1018.708 where: short stacking energy: -439.149 Base-Backbone interact. energy: -2.878 local terms energy: -495.679927 where: bonds (distance) C4'-P energy: -97.558 bonds (distance) P-C4' energy: -96.250 flat angles C4'-P-C4' energy: -108.915 flat angles P-C4'-P energy: -68.038 tors. eta vs tors. theta energy: -124.919 Dist. restrs. and SS energy: 46.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1417.167644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.167644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.694279 (E_RNA) where: Base-Base interactions energy: -1007.666 where: short stacking energy: -437.937 Base-Backbone interact. energy: -2.844 local terms energy: -453.183714 where: bonds (distance) C4'-P energy: -75.555 bonds (distance) P-C4' energy: -81.727 flat angles C4'-P-C4' energy: -95.001 flat angles P-C4'-P energy: -71.196 tors. eta vs tors. theta energy: -129.706 Dist. restrs. and SS energy: 46.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1377.400793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.400793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.485080 (E_RNA) where: Base-Base interactions energy: -953.728 where: short stacking energy: -398.596 Base-Backbone interact. energy: -1.144 local terms energy: -464.613536 where: bonds (distance) C4'-P energy: -87.048 bonds (distance) P-C4' energy: -86.457 flat angles C4'-P-C4' energy: -90.296 flat angles P-C4'-P energy: -65.180 tors. eta vs tors. theta energy: -135.633 Dist. restrs. and SS energy: 42.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1339.762756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.762756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.302133 (E_RNA) where: Base-Base interactions energy: -949.688 where: short stacking energy: -395.765 Base-Backbone interact. energy: 2.575 local terms energy: -442.188720 where: bonds (distance) C4'-P energy: -74.647 bonds (distance) P-C4' energy: -90.531 flat angles C4'-P-C4' energy: -95.070 flat angles P-C4'-P energy: -64.660 tors. eta vs tors. theta energy: -117.281 Dist. restrs. and SS energy: 49.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1329.052544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.052544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.460686 (E_RNA) where: Base-Base interactions energy: -929.900 where: short stacking energy: -408.578 Base-Backbone interact. energy: -0.814 local terms energy: -444.746169 where: bonds (distance) C4'-P energy: -82.944 bonds (distance) P-C4' energy: -85.046 flat angles C4'-P-C4' energy: -87.736 flat angles P-C4'-P energy: -60.068 tors. eta vs tors. theta energy: -128.952 Dist. restrs. and SS energy: 46.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1273.723325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.723325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.866477 (E_RNA) where: Base-Base interactions energy: -905.699 where: short stacking energy: -370.336 Base-Backbone interact. energy: -0.675 local terms energy: -408.492729 where: bonds (distance) C4'-P energy: -67.525 bonds (distance) P-C4' energy: -80.644 flat angles C4'-P-C4' energy: -95.132 flat angles P-C4'-P energy: -53.096 tors. eta vs tors. theta energy: -112.096 Dist. restrs. and SS energy: 41.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1221.192648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.192648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.047864 (E_RNA) where: Base-Base interactions energy: -890.057 where: short stacking energy: -337.130 Base-Backbone interact. energy: -0.985 local terms energy: -377.005437 where: bonds (distance) C4'-P energy: -53.223 bonds (distance) P-C4' energy: -85.699 flat angles C4'-P-C4' energy: -88.487 flat angles P-C4'-P energy: -42.039 tors. eta vs tors. theta energy: -107.557 Dist. restrs. and SS energy: 46.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1228.424917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.424917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.557595 (E_RNA) where: Base-Base interactions energy: -882.348 where: short stacking energy: -357.734 Base-Backbone interact. energy: -0.451 local terms energy: -390.758544 where: bonds (distance) C4'-P energy: -66.178 bonds (distance) P-C4' energy: -65.025 flat angles C4'-P-C4' energy: -91.326 flat angles P-C4'-P energy: -57.721 tors. eta vs tors. theta energy: -110.509 Dist. restrs. and SS energy: 45.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1074.874307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.874307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.954955 (E_RNA) where: Base-Base interactions energy: -757.183 where: short stacking energy: -320.569 Base-Backbone interact. energy: 0.763 local terms energy: -372.534902 where: bonds (distance) C4'-P energy: -71.056 bonds (distance) P-C4' energy: -62.722 flat angles C4'-P-C4' energy: -85.569 flat angles P-C4'-P energy: -60.980 tors. eta vs tors. theta energy: -92.207 Dist. restrs. and SS energy: 54.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1509.804515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.804515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.362336 (E_RNA) where: Base-Base interactions energy: -1048.292 where: short stacking energy: -453.101 Base-Backbone interact. energy: -1.021 local terms energy: -504.049393 where: bonds (distance) C4'-P energy: -89.025 bonds (distance) P-C4' energy: -93.353 flat angles C4'-P-C4' energy: -104.220 flat angles P-C4'-P energy: -75.685 tors. eta vs tors. theta energy: -141.765 Dist. restrs. and SS energy: 43.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1463.365480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.365480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.094102 (E_RNA) where: Base-Base interactions energy: -1032.042 where: short stacking energy: -430.311 Base-Backbone interact. energy: -1.522 local terms energy: -479.529589 where: bonds (distance) C4'-P energy: -89.861 bonds (distance) P-C4' energy: -98.883 flat angles C4'-P-C4' energy: -100.939 flat angles P-C4'-P energy: -66.098 tors. eta vs tors. theta energy: -123.749 Dist. restrs. and SS energy: 49.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1427.032686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.032686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.515602 (E_RNA) where: Base-Base interactions energy: -1013.572 where: short stacking energy: -437.285 Base-Backbone interact. energy: -1.902 local terms energy: -455.040886 where: bonds (distance) C4'-P energy: -81.645 bonds (distance) P-C4' energy: -72.503 flat angles C4'-P-C4' energy: -102.323 flat angles P-C4'-P energy: -64.029 tors. eta vs tors. theta energy: -134.540 Dist. restrs. and SS energy: 43.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1367.336593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.336593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.498842 (E_RNA) where: Base-Base interactions energy: -961.154 where: short stacking energy: -412.335 Base-Backbone interact. energy: -1.470 local terms energy: -448.874928 where: bonds (distance) C4'-P energy: -87.818 bonds (distance) P-C4' energy: -80.230 flat angles C4'-P-C4' energy: -88.566 flat angles P-C4'-P energy: -60.440 tors. eta vs tors. theta energy: -131.821 Dist. restrs. and SS energy: 44.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1368.381902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.381902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.381888 (E_RNA) where: Base-Base interactions energy: -973.863 where: short stacking energy: -410.804 Base-Backbone interact. energy: -1.977 local terms energy: -437.541740 where: bonds (distance) C4'-P energy: -71.228 bonds (distance) P-C4' energy: -88.878 flat angles C4'-P-C4' energy: -95.219 flat angles P-C4'-P energy: -57.526 tors. eta vs tors. theta energy: -124.691 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: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1318.885974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.885974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.830575 (E_RNA) where: Base-Base interactions energy: -928.696 where: short stacking energy: -393.381 Base-Backbone interact. energy: -0.203 local terms energy: -433.931665 where: bonds (distance) C4'-P energy: -80.739 bonds (distance) P-C4' energy: -78.454 flat angles C4'-P-C4' energy: -88.685 flat angles P-C4'-P energy: -67.459 tors. eta vs tors. theta energy: -118.595 Dist. restrs. and SS energy: 43.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1261.509166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.509166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.406339 (E_RNA) where: Base-Base interactions energy: -882.640 where: short stacking energy: -368.558 Base-Backbone interact. energy: 0.994 local terms energy: -418.760668 where: bonds (distance) C4'-P energy: -71.435 bonds (distance) P-C4' energy: -93.865 flat angles C4'-P-C4' energy: -88.947 flat angles P-C4'-P energy: -55.196 tors. eta vs tors. theta energy: -109.319 Dist. restrs. and SS energy: 38.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1211.074950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.074950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.327238 (E_RNA) where: Base-Base interactions energy: -841.715 where: short stacking energy: -350.645 Base-Backbone interact. energy: -2.502 local terms energy: -416.110601 where: bonds (distance) C4'-P energy: -76.018 bonds (distance) P-C4' energy: -92.715 flat angles C4'-P-C4' energy: -88.321 flat angles P-C4'-P energy: -52.986 tors. eta vs tors. theta energy: -106.071 Dist. restrs. and SS energy: 49.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1153.697599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.697599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.968940 (E_RNA) where: Base-Base interactions energy: -811.523 where: short stacking energy: -331.659 Base-Backbone interact. energy: 0.522 local terms energy: -394.968262 where: bonds (distance) C4'-P energy: -79.445 bonds (distance) P-C4' energy: -80.129 flat angles C4'-P-C4' energy: -81.988 flat angles P-C4'-P energy: -60.748 tors. eta vs tors. theta energy: -92.659 Dist. restrs. and SS energy: 52.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1062.369820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.369820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.535444 (E_RNA) where: Base-Base interactions energy: -744.910 where: short stacking energy: -313.049 Base-Backbone interact. energy: 3.367 local terms energy: -366.991740 where: bonds (distance) C4'-P energy: -83.783 bonds (distance) P-C4' energy: -69.770 flat angles C4'-P-C4' energy: -81.266 flat angles P-C4'-P energy: -42.726 tors. eta vs tors. theta energy: -89.447 Dist. restrs. and SS energy: 46.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1520.143689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.143689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.406180 (E_RNA) where: Base-Base interactions energy: -1061.063 where: short stacking energy: -475.028 Base-Backbone interact. energy: -0.912 local terms energy: -499.431239 where: bonds (distance) C4'-P energy: -90.069 bonds (distance) P-C4' energy: -92.006 flat angles C4'-P-C4' energy: -103.923 flat angles P-C4'-P energy: -64.935 tors. eta vs tors. theta energy: -148.499 Dist. restrs. and SS energy: 41.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1444.486703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.486703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.485339 (E_RNA) where: Base-Base interactions energy: -1017.244 where: short stacking energy: -400.623 Base-Backbone interact. energy: -1.289 local terms energy: -474.952215 where: bonds (distance) C4'-P energy: -86.500 bonds (distance) P-C4' energy: -97.217 flat angles C4'-P-C4' energy: -95.468 flat angles P-C4'-P energy: -66.800 tors. eta vs tors. theta energy: -128.966 Dist. restrs. and SS energy: 48.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1432.739831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.739831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.855753 (E_RNA) where: Base-Base interactions energy: -991.747 where: short stacking energy: -429.478 Base-Backbone interact. energy: -1.436 local terms energy: -481.672923 where: bonds (distance) C4'-P energy: -97.328 bonds (distance) P-C4' energy: -75.829 flat angles C4'-P-C4' energy: -104.724 flat angles P-C4'-P energy: -69.362 tors. eta vs tors. theta energy: -134.430 Dist. restrs. and SS energy: 42.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1383.368085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.368085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.034752 (E_RNA) where: Base-Base interactions energy: -958.597 where: short stacking energy: -392.576 Base-Backbone interact. energy: -0.607 local terms energy: -467.830900 where: bonds (distance) C4'-P energy: -73.269 bonds (distance) P-C4' energy: -97.602 flat angles C4'-P-C4' energy: -95.961 flat angles P-C4'-P energy: -66.328 tors. eta vs tors. theta energy: -134.671 Dist. restrs. and SS energy: 43.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1386.135930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.135930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.341909 (E_RNA) where: Base-Base interactions energy: -968.243 where: short stacking energy: -407.192 Base-Backbone interact. energy: -0.225 local terms energy: -464.873823 where: bonds (distance) C4'-P energy: -90.993 bonds (distance) P-C4' energy: -73.579 flat angles C4'-P-C4' energy: -99.503 flat angles P-C4'-P energy: -67.855 tors. eta vs tors. theta energy: -132.944 Dist. restrs. and SS energy: 47.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1325.968945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.968945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.259639 (E_RNA) where: Base-Base interactions energy: -938.217 where: short stacking energy: -399.335 Base-Backbone interact. energy: -2.084 local terms energy: -425.958976 where: bonds (distance) C4'-P energy: -78.387 bonds (distance) P-C4' energy: -83.172 flat angles C4'-P-C4' energy: -92.649 flat angles P-C4'-P energy: -53.133 tors. eta vs tors. theta energy: -118.619 Dist. restrs. and SS energy: 40.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1269.771641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.771641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.310628 (E_RNA) where: Base-Base interactions energy: -901.818 where: short stacking energy: -374.276 Base-Backbone interact. energy: -1.391 local terms energy: -407.101327 where: bonds (distance) C4'-P energy: -66.482 bonds (distance) P-C4' energy: -72.976 flat angles C4'-P-C4' energy: -97.547 flat angles P-C4'-P energy: -61.151 tors. eta vs tors. theta energy: -108.946 Dist. restrs. and SS energy: 40.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1209.755963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.755963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.321857 (E_RNA) where: Base-Base interactions energy: -851.016 where: short stacking energy: -357.272 Base-Backbone interact. energy: -0.288 local terms energy: -403.017987 where: bonds (distance) C4'-P energy: -66.570 bonds (distance) P-C4' energy: -82.351 flat angles C4'-P-C4' energy: -91.794 flat angles P-C4'-P energy: -52.769 tors. eta vs tors. theta energy: -109.535 Dist. restrs. and SS energy: 44.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1173.542509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.542509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.665073 (E_RNA) where: Base-Base interactions energy: -895.175 where: short stacking energy: -357.909 Base-Backbone interact. energy: -0.890 local terms energy: -331.600476 where: bonds (distance) C4'-P energy: -55.640 bonds (distance) P-C4' energy: -52.931 flat angles C4'-P-C4' energy: -80.483 flat angles P-C4'-P energy: -39.629 tors. eta vs tors. theta energy: -102.917 Dist. restrs. and SS energy: 54.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1089.999968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.999968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.400430 (E_RNA) where: Base-Base interactions energy: -803.345 where: short stacking energy: -327.507 Base-Backbone interact. energy: 4.650 local terms energy: -349.705621 where: bonds (distance) C4'-P energy: -68.608 bonds (distance) P-C4' energy: -61.503 flat angles C4'-P-C4' energy: -83.640 flat angles P-C4'-P energy: -47.008 tors. eta vs tors. theta energy: -88.947 Dist. restrs. and SS energy: 58.400 (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: 67 Temperature: 0.900000 Total energy: -1513.760849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.760849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.855239 (E_RNA) where: Base-Base interactions energy: -1049.265 where: short stacking energy: -459.739 Base-Backbone interact. energy: -1.723 local terms energy: -502.867413 where: bonds (distance) C4'-P energy: -89.719 bonds (distance) P-C4' energy: -83.404 flat angles C4'-P-C4' energy: -116.313 flat angles P-C4'-P energy: -70.423 tors. eta vs tors. theta energy: -143.009 Dist. restrs. and SS energy: 40.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1460.908028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.908028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.134332 (E_RNA) where: Base-Base interactions energy: -1032.377 where: short stacking energy: -430.759 Base-Backbone interact. energy: 0.533 local terms energy: -475.289826 where: bonds (distance) C4'-P energy: -85.421 bonds (distance) P-C4' energy: -93.275 flat angles C4'-P-C4' energy: -90.956 flat angles P-C4'-P energy: -72.060 tors. eta vs tors. theta energy: -133.577 Dist. restrs. and SS energy: 46.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1416.392741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.392741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.296395 (E_RNA) where: Base-Base interactions energy: -992.603 where: short stacking energy: -445.445 Base-Backbone interact. energy: -0.725 local terms energy: -462.968792 where: bonds (distance) C4'-P energy: -83.490 bonds (distance) P-C4' energy: -80.528 flat angles C4'-P-C4' energy: -103.859 flat angles P-C4'-P energy: -60.250 tors. eta vs tors. theta energy: -134.841 Dist. restrs. and SS energy: 39.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1399.890888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.890888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.048923 (E_RNA) where: Base-Base interactions energy: -975.091 where: short stacking energy: -438.716 Base-Backbone interact. energy: 0.927 local terms energy: -474.884925 where: bonds (distance) C4'-P energy: -88.222 bonds (distance) P-C4' energy: -87.435 flat angles C4'-P-C4' energy: -90.963 flat angles P-C4'-P energy: -77.617 tors. eta vs tors. theta energy: -130.648 Dist. restrs. and SS energy: 49.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1333.251805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.251805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.677541 (E_RNA) where: Base-Base interactions energy: -924.500 where: short stacking energy: -385.898 Base-Backbone interact. energy: -1.385 local terms energy: -449.792559 where: bonds (distance) C4'-P energy: -82.462 bonds (distance) P-C4' energy: -88.153 flat angles C4'-P-C4' energy: -86.216 flat angles P-C4'-P energy: -63.086 tors. eta vs tors. theta energy: -129.875 Dist. restrs. and SS energy: 42.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1328.409582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.409582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.044151 (E_RNA) where: Base-Base interactions energy: -925.470 where: short stacking energy: -393.355 Base-Backbone interact. energy: -2.549 local terms energy: -447.024949 where: bonds (distance) C4'-P energy: -76.206 bonds (distance) P-C4' energy: -85.055 flat angles C4'-P-C4' energy: -103.446 flat angles P-C4'-P energy: -59.384 tors. eta vs tors. theta energy: -122.933 Dist. restrs. and SS energy: 46.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1288.681734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.681734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.195859 (E_RNA) where: Base-Base interactions energy: -898.740 where: short stacking energy: -380.044 Base-Backbone interact. energy: -0.616 local terms energy: -432.839513 where: bonds (distance) C4'-P energy: -79.988 bonds (distance) P-C4' energy: -83.057 flat angles C4'-P-C4' energy: -93.781 flat angles P-C4'-P energy: -55.769 tors. eta vs tors. theta energy: -120.245 Dist. restrs. and SS energy: 43.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1225.555212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.555212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.259079 (E_RNA) where: Base-Base interactions energy: -859.388 where: short stacking energy: -363.241 Base-Backbone interact. energy: 0.258 local terms energy: -412.129145 where: bonds (distance) C4'-P energy: -77.543 bonds (distance) P-C4' energy: -82.981 flat angles C4'-P-C4' energy: -93.048 flat angles P-C4'-P energy: -52.414 tors. eta vs tors. theta energy: -106.142 Dist. restrs. and SS energy: 45.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1172.689367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.689367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.100695 (E_RNA) where: Base-Base interactions energy: -833.398 where: short stacking energy: -329.794 Base-Backbone interact. energy: -0.866 local terms energy: -389.837308 where: bonds (distance) C4'-P energy: -81.824 bonds (distance) P-C4' energy: -74.022 flat angles C4'-P-C4' energy: -87.324 flat angles P-C4'-P energy: -46.422 tors. eta vs tors. theta energy: -100.245 Dist. restrs. and SS energy: 51.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1095.873100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.873100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.429337 (E_RNA) where: Base-Base interactions energy: -780.858 where: short stacking energy: -315.260 Base-Backbone interact. energy: -2.148 local terms energy: -352.423002 where: bonds (distance) C4'-P energy: -57.444 bonds (distance) P-C4' energy: -76.664 flat angles C4'-P-C4' energy: -80.884 flat angles P-C4'-P energy: -50.625 tors. eta vs tors. theta energy: -86.805 Dist. restrs. and SS energy: 39.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1504.091404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.091404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.951470 (E_RNA) where: Base-Base interactions energy: -1063.180 where: short stacking energy: -470.411 Base-Backbone interact. energy: -2.668 local terms energy: -487.103319 where: bonds (distance) C4'-P energy: -84.277 bonds (distance) P-C4' energy: -89.708 flat angles C4'-P-C4' energy: -103.860 flat angles P-C4'-P energy: -64.618 tors. eta vs tors. theta energy: -144.641 Dist. restrs. and SS energy: 48.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1488.749133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.749133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.479148 (E_RNA) where: Base-Base interactions energy: -1026.901 where: short stacking energy: -450.119 Base-Backbone interact. energy: 3.312 local terms energy: -509.890497 where: bonds (distance) C4'-P energy: -90.890 bonds (distance) P-C4' energy: -101.704 flat angles C4'-P-C4' energy: -108.945 flat angles P-C4'-P energy: -65.861 tors. eta vs tors. theta energy: -142.491 Dist. restrs. and SS energy: 44.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1458.697342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.697342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.051062 (E_RNA) where: Base-Base interactions energy: -1017.578 where: short stacking energy: -458.454 Base-Backbone interact. energy: -2.273 local terms energy: -487.200684 where: bonds (distance) C4'-P energy: -83.501 bonds (distance) P-C4' energy: -78.414 flat angles C4'-P-C4' energy: -112.988 flat angles P-C4'-P energy: -70.901 tors. eta vs tors. theta energy: -141.397 Dist. restrs. and SS energy: 48.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1391.150965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.150965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.177217 (E_RNA) where: Base-Base interactions energy: -980.850 where: short stacking energy: -398.892 Base-Backbone interact. energy: -0.082 local terms energy: -454.245616 where: bonds (distance) C4'-P energy: -90.046 bonds (distance) P-C4' energy: -86.450 flat angles C4'-P-C4' energy: -100.957 flat angles P-C4'-P energy: -50.195 tors. eta vs tors. theta energy: -126.598 Dist. restrs. and SS energy: 44.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1368.085949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.085949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.193379 (E_RNA) where: Base-Base interactions energy: -939.080 where: short stacking energy: -396.884 Base-Backbone interact. energy: -1.543 local terms energy: -464.569767 where: bonds (distance) C4'-P energy: -72.025 bonds (distance) P-C4' energy: -92.973 flat angles C4'-P-C4' energy: -102.861 flat angles P-C4'-P energy: -70.947 tors. eta vs tors. theta energy: -125.764 Dist. restrs. and SS energy: 37.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1313.089387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.089387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.721598 (E_RNA) where: Base-Base interactions energy: -933.566 where: short stacking energy: -390.606 Base-Backbone interact. energy: -1.137 local terms energy: -426.018796 where: bonds (distance) C4'-P energy: -82.287 bonds (distance) P-C4' energy: -86.769 flat angles C4'-P-C4' energy: -77.798 flat angles P-C4'-P energy: -53.024 tors. eta vs tors. theta energy: -126.140 Dist. restrs. and SS energy: 47.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1249.364677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.364677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.749740 (E_RNA) where: Base-Base interactions energy: -874.296 where: short stacking energy: -343.300 Base-Backbone interact. energy: -1.574 local terms energy: -418.879260 where: bonds (distance) C4'-P energy: -77.363 bonds (distance) P-C4' energy: -79.400 flat angles C4'-P-C4' energy: -93.179 flat angles P-C4'-P energy: -58.475 tors. eta vs tors. theta energy: -110.463 Dist. restrs. and SS energy: 45.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1207.460234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.460234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.802948 (E_RNA) where: Base-Base interactions energy: -860.809 where: short stacking energy: -350.800 Base-Backbone interact. energy: -1.917 local terms energy: -388.077093 where: bonds (distance) C4'-P energy: -67.333 bonds (distance) P-C4' energy: -67.024 flat angles C4'-P-C4' energy: -93.895 flat angles P-C4'-P energy: -55.682 tors. eta vs tors. theta energy: -104.143 Dist. restrs. and SS energy: 43.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1128.736084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.736084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.344963 (E_RNA) where: Base-Base interactions energy: -826.929 where: short stacking energy: -322.251 Base-Backbone interact. energy: 2.096 local terms energy: -359.511549 where: bonds (distance) C4'-P energy: -61.753 bonds (distance) P-C4' energy: -86.058 flat angles C4'-P-C4' energy: -86.892 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -88.394 Dist. restrs. and SS energy: 55.609 (S_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: 68 Temperature: 1.350000 Total energy: -1021.107874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.107874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.673134 (E_RNA) where: Base-Base interactions energy: -730.975 where: short stacking energy: -292.366 Base-Backbone interact. energy: -1.280 local terms energy: -335.417917 where: bonds (distance) C4'-P energy: -64.698 bonds (distance) P-C4' energy: -69.447 flat angles C4'-P-C4' energy: -65.267 flat angles P-C4'-P energy: -57.164 tors. eta vs tors. theta energy: -78.842 Dist. restrs. and SS energy: 46.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1526.539448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.539448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.644760 (E_RNA) where: Base-Base interactions energy: -1061.312 where: short stacking energy: -476.169 Base-Backbone interact. energy: -1.528 local terms energy: -512.804696 where: bonds (distance) C4'-P energy: -100.274 bonds (distance) P-C4' energy: -98.322 flat angles C4'-P-C4' energy: -101.375 flat angles P-C4'-P energy: -75.453 tors. eta vs tors. theta energy: -137.380 Dist. restrs. and SS energy: 49.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1476.159309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.159309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.616462 (E_RNA) where: Base-Base interactions energy: -1029.486 where: short stacking energy: -444.107 Base-Backbone interact. energy: -1.800 local terms energy: -488.330792 where: bonds (distance) C4'-P energy: -87.731 bonds (distance) P-C4' energy: -92.496 flat angles C4'-P-C4' energy: -102.491 flat angles P-C4'-P energy: -71.209 tors. eta vs tors. theta energy: -134.404 Dist. restrs. and SS energy: 43.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1443.898007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.898007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.566194 (E_RNA) where: Base-Base interactions energy: -1026.160 where: short stacking energy: -442.031 Base-Backbone interact. energy: -3.381 local terms energy: -458.025832 where: bonds (distance) C4'-P energy: -72.071 bonds (distance) P-C4' energy: -87.643 flat angles C4'-P-C4' energy: -98.013 flat angles P-C4'-P energy: -65.861 tors. eta vs tors. theta energy: -134.437 Dist. restrs. and SS energy: 43.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1372.346186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.346186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.029721 (E_RNA) where: Base-Base interactions energy: -959.712 where: short stacking energy: -417.141 Base-Backbone interact. energy: -0.296 local terms energy: -457.021185 where: bonds (distance) C4'-P energy: -87.368 bonds (distance) P-C4' energy: -89.450 flat angles C4'-P-C4' energy: -93.304 flat angles P-C4'-P energy: -63.494 tors. eta vs tors. theta energy: -123.406 Dist. restrs. and SS energy: 44.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1370.663857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.663857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.862179 (E_RNA) where: Base-Base interactions energy: -961.621 where: short stacking energy: -395.420 Base-Backbone interact. energy: -2.943 local terms energy: -448.298006 where: bonds (distance) C4'-P energy: -72.259 bonds (distance) P-C4' energy: -85.547 flat angles C4'-P-C4' energy: -97.540 flat angles P-C4'-P energy: -63.027 tors. eta vs tors. theta energy: -129.924 Dist. restrs. and SS energy: 42.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1320.446819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.446819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.659536 (E_RNA) where: Base-Base interactions energy: -933.041 where: short stacking energy: -392.109 Base-Backbone interact. energy: -0.700 local terms energy: -434.918881 where: bonds (distance) C4'-P energy: -74.353 bonds (distance) P-C4' energy: -84.632 flat angles C4'-P-C4' energy: -95.179 flat angles P-C4'-P energy: -58.554 tors. eta vs tors. theta energy: -122.200 Dist. restrs. and SS energy: 48.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1251.500898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.500898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.443061 (E_RNA) where: Base-Base interactions energy: -880.746 where: short stacking energy: -371.924 Base-Backbone interact. energy: -0.003 local terms energy: -412.693991 where: bonds (distance) C4'-P energy: -80.249 bonds (distance) P-C4' energy: -74.670 flat angles C4'-P-C4' energy: -97.152 flat angles P-C4'-P energy: -43.179 tors. eta vs tors. theta energy: -117.444 Dist. restrs. and SS energy: 41.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1230.755168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.755168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.659428 (E_RNA) where: Base-Base interactions energy: -891.817 where: short stacking energy: -377.342 Base-Backbone interact. energy: 3.714 local terms energy: -388.556316 where: bonds (distance) C4'-P energy: -64.341 bonds (distance) P-C4' energy: -76.929 flat angles C4'-P-C4' energy: -91.661 flat angles P-C4'-P energy: -47.433 tors. eta vs tors. theta energy: -108.192 Dist. restrs. and SS energy: 45.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1167.742395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.742395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.507790 (E_RNA) where: Base-Base interactions energy: -842.263 where: short stacking energy: -331.954 Base-Backbone interact. energy: 3.803 local terms energy: -377.048298 where: bonds (distance) C4'-P energy: -73.291 bonds (distance) P-C4' energy: -79.054 flat angles C4'-P-C4' energy: -76.325 flat angles P-C4'-P energy: -46.348 tors. eta vs tors. theta energy: -102.031 Dist. restrs. and SS energy: 47.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1011.730947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.730947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.885721 (E_RNA) where: Base-Base interactions energy: -740.587 where: short stacking energy: -307.550 Base-Backbone interact. energy: 1.902 local terms energy: -323.200558 where: bonds (distance) C4'-P energy: -68.838 bonds (distance) P-C4' energy: -70.326 flat angles C4'-P-C4' energy: -61.912 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -85.598 Dist. restrs. and SS energy: 50.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1510.489086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.489086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.893877 (E_RNA) where: Base-Base interactions energy: -1062.200 where: short stacking energy: -461.909 Base-Backbone interact. energy: -1.328 local terms energy: -497.366460 where: bonds (distance) C4'-P energy: -88.282 bonds (distance) P-C4' energy: -96.124 flat angles C4'-P-C4' energy: -112.622 flat angles P-C4'-P energy: -69.588 tors. eta vs tors. theta energy: -130.751 Dist. restrs. and SS energy: 50.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1496.574619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.574619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.421589 (E_RNA) where: Base-Base interactions energy: -1030.439 where: short stacking energy: -438.584 Base-Backbone interact. energy: -2.638 local terms energy: -504.345127 where: bonds (distance) C4'-P energy: -93.664 bonds (distance) P-C4' energy: -92.752 flat angles C4'-P-C4' energy: -100.088 flat angles P-C4'-P energy: -82.712 tors. eta vs tors. theta energy: -135.129 Dist. restrs. and SS energy: 40.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1423.288328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.288328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.363631 (E_RNA) where: Base-Base interactions energy: -982.427 where: short stacking energy: -421.418 Base-Backbone interact. energy: -0.904 local terms energy: -482.032526 where: bonds (distance) C4'-P energy: -88.406 bonds (distance) P-C4' energy: -92.702 flat angles C4'-P-C4' energy: -93.107 flat angles P-C4'-P energy: -74.201 tors. eta vs tors. theta energy: -133.617 Dist. restrs. and SS energy: 42.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1353.802302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.802302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.140521 (E_RNA) where: Base-Base interactions energy: -967.203 where: short stacking energy: -388.650 Base-Backbone interact. energy: -1.595 local terms energy: -428.342542 where: bonds (distance) C4'-P energy: -78.731 bonds (distance) P-C4' energy: -77.971 flat angles C4'-P-C4' energy: -94.307 flat angles P-C4'-P energy: -53.180 tors. eta vs tors. theta energy: -124.153 Dist. restrs. and SS energy: 43.338 (S_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: 70 Temperature: 1.100000 Total energy: -1362.841732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.841732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.300971 (E_RNA) where: Base-Base interactions energy: -945.060 where: short stacking energy: -424.464 Base-Backbone interact. energy: -2.279 local terms energy: -460.961995 where: bonds (distance) C4'-P energy: -86.886 bonds (distance) P-C4' energy: -73.334 flat angles C4'-P-C4' energy: -103.681 flat angles P-C4'-P energy: -64.056 tors. eta vs tors. theta energy: -133.006 Dist. restrs. and SS energy: 45.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1311.565053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.565053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.203029 (E_RNA) where: Base-Base interactions energy: -927.584 where: short stacking energy: -398.683 Base-Backbone interact. energy: 5.417 local terms energy: -436.035872 where: bonds (distance) C4'-P energy: -79.296 bonds (distance) P-C4' energy: -79.178 flat angles C4'-P-C4' energy: -97.726 flat angles P-C4'-P energy: -59.825 tors. eta vs tors. theta energy: -120.010 Dist. restrs. and SS energy: 46.638 (S_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: 70 Temperature: 1.200000 Total energy: -1267.379176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.379176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.303935 (E_RNA) where: Base-Base interactions energy: -908.299 where: short stacking energy: -387.623 Base-Backbone interact. energy: 0.940 local terms energy: -404.944467 where: bonds (distance) C4'-P energy: -79.351 bonds (distance) P-C4' energy: -65.500 flat angles C4'-P-C4' energy: -91.314 flat angles P-C4'-P energy: -64.002 tors. eta vs tors. theta energy: -104.777 Dist. restrs. and SS energy: 44.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1238.749435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.749435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.819443 (E_RNA) where: Base-Base interactions energy: -883.545 where: short stacking energy: -380.811 Base-Backbone interact. energy: -2.515 local terms energy: -399.760206 where: bonds (distance) C4'-P energy: -69.543 bonds (distance) P-C4' energy: -71.197 flat angles C4'-P-C4' energy: -85.446 flat angles P-C4'-P energy: -56.720 tors. eta vs tors. theta energy: -116.854 Dist. restrs. and SS energy: 47.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1149.974604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.974604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.377456 (E_RNA) where: Base-Base interactions energy: -831.021 where: short stacking energy: -355.653 Base-Backbone interact. energy: 5.297 local terms energy: -375.653050 where: bonds (distance) C4'-P energy: -64.428 bonds (distance) P-C4' energy: -64.202 flat angles C4'-P-C4' energy: -97.199 flat angles P-C4'-P energy: -45.164 tors. eta vs tors. theta energy: -104.660 Dist. restrs. and SS energy: 51.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -958.471530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.471530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.153785 (E_RNA) where: Base-Base interactions energy: -656.169 where: short stacking energy: -268.402 Base-Backbone interact. energy: -1.987 local terms energy: -350.997789 where: bonds (distance) C4'-P energy: -70.604 bonds (distance) P-C4' energy: -76.077 flat angles C4'-P-C4' energy: -88.455 flat angles P-C4'-P energy: -55.299 tors. eta vs tors. theta energy: -60.563 Dist. restrs. and SS energy: 50.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1497.731643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.731643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.590940 (E_RNA) where: Base-Base interactions energy: -1060.263 where: short stacking energy: -455.653 Base-Backbone interact. energy: -1.772 local terms energy: -482.555874 where: bonds (distance) C4'-P energy: -92.661 bonds (distance) P-C4' energy: -91.238 flat angles C4'-P-C4' energy: -98.037 flat angles P-C4'-P energy: -66.826 tors. eta vs tors. theta energy: -133.793 Dist. restrs. and SS energy: 46.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1472.668851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.668851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.992965 (E_RNA) where: Base-Base interactions energy: -1021.476 where: short stacking energy: -434.142 Base-Backbone interact. energy: -2.799 local terms energy: -492.718091 where: bonds (distance) C4'-P energy: -98.714 bonds (distance) P-C4' energy: -97.318 flat angles C4'-P-C4' energy: -97.874 flat angles P-C4'-P energy: -59.476 tors. eta vs tors. theta energy: -139.335 Dist. restrs. and SS energy: 44.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1436.144290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.144290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.473747 (E_RNA) where: Base-Base interactions energy: -999.766 where: short stacking energy: -427.413 Base-Backbone interact. energy: 1.205 local terms energy: -483.912574 where: bonds (distance) C4'-P energy: -83.174 bonds (distance) P-C4' energy: -96.993 flat angles C4'-P-C4' energy: -104.586 flat angles P-C4'-P energy: -69.173 tors. eta vs tors. theta energy: -129.987 Dist. restrs. and SS energy: 46.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1396.809369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.809369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.916208 (E_RNA) where: Base-Base interactions energy: -989.963 where: short stacking energy: -415.239 Base-Backbone interact. energy: -0.332 local terms energy: -451.621141 where: bonds (distance) C4'-P energy: -80.731 bonds (distance) P-C4' energy: -73.186 flat angles C4'-P-C4' energy: -106.976 flat angles P-C4'-P energy: -64.631 tors. eta vs tors. theta energy: -126.096 Dist. restrs. and SS energy: 45.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1351.493145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.493145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.633840 (E_RNA) where: Base-Base interactions energy: -941.093 where: short stacking energy: -400.038 Base-Backbone interact. energy: -0.705 local terms energy: -450.835984 where: bonds (distance) C4'-P energy: -92.851 bonds (distance) P-C4' energy: -83.947 flat angles C4'-P-C4' energy: -90.769 flat angles P-C4'-P energy: -61.287 tors. eta vs tors. theta energy: -121.981 Dist. restrs. and SS energy: 41.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1288.270418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.270418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.854808 (E_RNA) where: Base-Base interactions energy: -919.090 where: short stacking energy: -377.027 Base-Backbone interact. energy: -0.988 local terms energy: -414.776597 where: bonds (distance) C4'-P energy: -69.939 bonds (distance) P-C4' energy: -76.278 flat angles C4'-P-C4' energy: -93.196 flat angles P-C4'-P energy: -59.860 tors. eta vs tors. theta energy: -115.504 Dist. restrs. and SS energy: 46.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1278.608410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.608410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.062107 (E_RNA) where: Base-Base interactions energy: -928.800 where: short stacking energy: -390.442 Base-Backbone interact. energy: -0.746 local terms energy: -397.515952 where: bonds (distance) C4'-P energy: -63.964 bonds (distance) P-C4' energy: -86.428 flat angles C4'-P-C4' energy: -78.850 flat angles P-C4'-P energy: -50.660 tors. eta vs tors. theta energy: -117.614 Dist. restrs. and SS energy: 48.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1199.015304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.015304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.346925 (E_RNA) where: Base-Base interactions energy: -851.172 where: short stacking energy: -345.444 Base-Backbone interact. energy: -1.619 local terms energy: -394.555848 where: bonds (distance) C4'-P energy: -84.005 bonds (distance) P-C4' energy: -78.317 flat angles C4'-P-C4' energy: -91.583 flat angles P-C4'-P energy: -41.468 tors. eta vs tors. theta energy: -99.184 Dist. restrs. and SS energy: 48.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1079.917359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.917359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.251969 (E_RNA) where: Base-Base interactions energy: -766.162 where: short stacking energy: -291.567 Base-Backbone interact. energy: -0.524 local terms energy: -366.565735 where: bonds (distance) C4'-P energy: -64.640 bonds (distance) P-C4' energy: -80.474 flat angles C4'-P-C4' energy: -78.056 flat angles P-C4'-P energy: -57.867 tors. eta vs tors. theta energy: -85.529 Dist. restrs. and SS energy: 53.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1020.975119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.975119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.564983 (E_RNA) where: Base-Base interactions energy: -740.665 where: short stacking energy: -294.371 Base-Backbone interact. energy: 2.223 local terms energy: -335.123209 where: bonds (distance) C4'-P energy: -54.757 bonds (distance) P-C4' energy: -78.098 flat angles C4'-P-C4' energy: -79.327 flat angles P-C4'-P energy: -46.255 tors. eta vs tors. theta energy: -76.686 Dist. restrs. and SS energy: 52.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1498.588515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.588515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.956867 (E_RNA) where: Base-Base interactions energy: -1039.698 where: short stacking energy: -457.688 Base-Backbone interact. energy: -1.414 local terms energy: -504.844312 where: bonds (distance) C4'-P energy: -100.675 bonds (distance) P-C4' energy: -85.366 flat angles C4'-P-C4' energy: -101.957 flat angles P-C4'-P energy: -69.998 tors. eta vs tors. theta energy: -146.848 Dist. restrs. and SS energy: 47.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1481.072829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.072829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.057209 (E_RNA) where: Base-Base interactions energy: -1053.091 where: short stacking energy: -451.482 Base-Backbone interact. energy: -0.040 local terms energy: -477.926528 where: bonds (distance) C4'-P energy: -81.997 bonds (distance) P-C4' energy: -78.732 flat angles C4'-P-C4' energy: -101.989 flat angles P-C4'-P energy: -74.095 tors. eta vs tors. theta energy: -141.113 Dist. restrs. and SS energy: 49.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1465.487276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.487276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.114065 (E_RNA) where: Base-Base interactions energy: -1026.768 where: short stacking energy: -427.504 Base-Backbone interact. energy: -1.679 local terms energy: -477.666439 where: bonds (distance) C4'-P energy: -78.367 bonds (distance) P-C4' energy: -93.029 flat angles C4'-P-C4' energy: -104.288 flat angles P-C4'-P energy: -68.782 tors. eta vs tors. theta energy: -133.201 Dist. restrs. and SS energy: 40.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1366.381630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.381630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.323015 (E_RNA) where: Base-Base interactions energy: -959.125 where: short stacking energy: -416.612 Base-Backbone interact. energy: -1.542 local terms energy: -449.655233 where: bonds (distance) C4'-P energy: -88.331 bonds (distance) P-C4' energy: -78.856 flat angles C4'-P-C4' energy: -100.137 flat angles P-C4'-P energy: -63.823 tors. eta vs tors. theta energy: -118.508 Dist. restrs. and SS energy: 43.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1313.357791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.357791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.664509 (E_RNA) where: Base-Base interactions energy: -901.211 where: short stacking energy: -389.832 Base-Backbone interact. energy: -1.388 local terms energy: -453.065210 where: bonds (distance) C4'-P energy: -76.879 bonds (distance) P-C4' energy: -93.119 flat angles C4'-P-C4' energy: -90.703 flat angles P-C4'-P energy: -65.199 tors. eta vs tors. theta energy: -127.166 Dist. restrs. and SS energy: 42.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1308.396505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.396505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.892559 (E_RNA) where: Base-Base interactions energy: -929.816 where: short stacking energy: -371.645 Base-Backbone interact. energy: -1.291 local terms energy: -422.784763 where: bonds (distance) C4'-P energy: -84.102 bonds (distance) P-C4' energy: -64.148 flat angles C4'-P-C4' energy: -94.215 flat angles P-C4'-P energy: -53.875 tors. eta vs tors. theta energy: -126.444 Dist. restrs. and SS energy: 45.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1291.311249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.311249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.994348 (E_RNA) where: Base-Base interactions energy: -908.474 where: short stacking energy: -383.705 Base-Backbone interact. energy: -0.137 local terms energy: -431.383581 where: bonds (distance) C4'-P energy: -71.120 bonds (distance) P-C4' energy: -94.664 flat angles C4'-P-C4' energy: -93.055 flat angles P-C4'-P energy: -61.903 tors. eta vs tors. theta energy: -110.640 Dist. restrs. and SS energy: 48.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1155.946019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.946019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.032038 (E_RNA) where: Base-Base interactions energy: -793.927 where: short stacking energy: -340.147 Base-Backbone interact. energy: -0.499 local terms energy: -401.605926 where: bonds (distance) C4'-P energy: -79.603 bonds (distance) P-C4' energy: -86.295 flat angles C4'-P-C4' energy: -81.507 flat angles P-C4'-P energy: -49.375 tors. eta vs tors. theta energy: -104.826 Dist. restrs. and SS energy: 40.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1059.737752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.737752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.259071 (E_RNA) where: Base-Base interactions energy: -763.908 where: short stacking energy: -308.989 Base-Backbone interact. energy: -1.467 local terms energy: -350.883486 where: bonds (distance) C4'-P energy: -67.096 bonds (distance) P-C4' energy: -66.641 flat angles C4'-P-C4' energy: -67.005 flat angles P-C4'-P energy: -61.690 tors. eta vs tors. theta energy: -88.453 Dist. restrs. and SS energy: 56.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1005.151315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.151315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.354297 (E_RNA) where: Base-Base interactions energy: -724.536 where: short stacking energy: -293.860 Base-Backbone interact. energy: -2.230 local terms energy: -325.588860 where: bonds (distance) C4'-P energy: -60.853 bonds (distance) P-C4' energy: -70.209 flat angles C4'-P-C4' energy: -74.898 flat angles P-C4'-P energy: -40.619 tors. eta vs tors. theta energy: -79.010 Dist. restrs. and SS energy: 47.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1517.701950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.701950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.053919 (E_RNA) where: Base-Base interactions energy: -1059.440 where: short stacking energy: -453.416 Base-Backbone interact. energy: -3.618 local terms energy: -496.996111 where: bonds (distance) C4'-P energy: -90.637 bonds (distance) P-C4' energy: -97.713 flat angles C4'-P-C4' energy: -97.350 flat angles P-C4'-P energy: -67.177 tors. eta vs tors. theta energy: -144.119 Dist. restrs. and SS energy: 42.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1478.865073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.865073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.110026 (E_RNA) where: Base-Base interactions energy: -1044.807 where: short stacking energy: -436.259 Base-Backbone interact. energy: -0.960 local terms energy: -477.343355 where: bonds (distance) C4'-P energy: -77.182 bonds (distance) P-C4' energy: -85.999 flat angles C4'-P-C4' energy: -109.235 flat angles P-C4'-P energy: -75.074 tors. eta vs tors. theta energy: -129.853 Dist. restrs. and SS energy: 44.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1441.195614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.195614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.454736 (E_RNA) where: Base-Base interactions energy: -1025.263 where: short stacking energy: -439.334 Base-Backbone interact. energy: -2.279 local terms energy: -457.913055 where: bonds (distance) C4'-P energy: -89.559 bonds (distance) P-C4' energy: -79.292 flat angles C4'-P-C4' energy: -94.804 flat angles P-C4'-P energy: -64.596 tors. eta vs tors. theta energy: -129.662 Dist. restrs. and SS energy: 44.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1385.731286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.731286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.274104 (E_RNA) where: Base-Base interactions energy: -975.587 where: short stacking energy: -418.157 Base-Backbone interact. energy: -2.163 local terms energy: -453.523524 where: bonds (distance) C4'-P energy: -74.995 bonds (distance) P-C4' energy: -84.982 flat angles C4'-P-C4' energy: -101.185 flat angles P-C4'-P energy: -66.042 tors. eta vs tors. theta energy: -126.319 Dist. restrs. and SS energy: 45.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1287.541223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.541223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.474805 (E_RNA) where: Base-Base interactions energy: -904.662 where: short stacking energy: -394.763 Base-Backbone interact. energy: 0.091 local terms energy: -426.903147 where: bonds (distance) C4'-P energy: -75.886 bonds (distance) P-C4' energy: -75.840 flat angles C4'-P-C4' energy: -93.912 flat angles P-C4'-P energy: -59.446 tors. eta vs tors. theta energy: -121.819 Dist. restrs. and SS energy: 43.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1307.061800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.061800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.853417 (E_RNA) where: Base-Base interactions energy: -933.640 where: short stacking energy: -376.062 Base-Backbone interact. energy: -0.703 local terms energy: -416.510263 where: bonds (distance) C4'-P energy: -81.563 bonds (distance) P-C4' energy: -66.836 flat angles C4'-P-C4' energy: -91.483 flat angles P-C4'-P energy: -70.668 tors. eta vs tors. theta energy: -105.960 Dist. restrs. and SS energy: 43.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1276.892603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.892603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.924058 (E_RNA) where: Base-Base interactions energy: -916.407 where: short stacking energy: -382.567 Base-Backbone interact. energy: 0.869 local terms energy: -405.386424 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -76.394 flat angles C4'-P-C4' energy: -91.507 flat angles P-C4'-P energy: -64.143 tors. eta vs tors. theta energy: -123.900 Dist. restrs. and SS energy: 44.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1197.683433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.683433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.414687 (E_RNA) where: Base-Base interactions energy: -851.775 where: short stacking energy: -342.226 Base-Backbone interact. energy: -0.485 local terms energy: -388.154746 where: bonds (distance) C4'-P energy: -73.170 bonds (distance) P-C4' energy: -68.643 flat angles C4'-P-C4' energy: -84.512 flat angles P-C4'-P energy: -57.702 tors. eta vs tors. theta energy: -104.128 Dist. restrs. and SS energy: 42.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1057.295837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.295837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.958949 (E_RNA) where: Base-Base interactions energy: -752.438 where: short stacking energy: -301.970 Base-Backbone interact. energy: 0.470 local terms energy: -359.990684 where: bonds (distance) C4'-P energy: -67.610 bonds (distance) P-C4' energy: -69.995 flat angles C4'-P-C4' energy: -86.227 flat angles P-C4'-P energy: -53.422 tors. eta vs tors. theta energy: -82.736 Dist. restrs. and SS energy: 54.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1002.718685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.718685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.465126 (E_RNA) where: Base-Base interactions energy: -726.538 where: short stacking energy: -295.130 Base-Backbone interact. energy: -0.552 local terms energy: -318.376012 where: bonds (distance) C4'-P energy: -70.366 bonds (distance) P-C4' energy: -77.801 flat angles C4'-P-C4' energy: -72.069 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -76.793 Dist. restrs. and SS energy: 42.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1505.610132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.610132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.240271 (E_RNA) where: Base-Base interactions energy: -1045.326 where: short stacking energy: -453.818 Base-Backbone interact. energy: 1.227 local terms energy: -504.141628 where: bonds (distance) C4'-P energy: -88.650 bonds (distance) P-C4' energy: -92.652 flat angles C4'-P-C4' energy: -104.312 flat angles P-C4'-P energy: -76.852 tors. eta vs tors. theta energy: -141.676 Dist. restrs. and SS energy: 42.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1479.628676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.628676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.882185 (E_RNA) where: Base-Base interactions energy: -1035.781 where: short stacking energy: -452.109 Base-Backbone interact. energy: -1.212 local terms energy: -490.889932 where: bonds (distance) C4'-P energy: -83.690 bonds (distance) P-C4' energy: -94.166 flat angles C4'-P-C4' energy: -102.937 flat angles P-C4'-P energy: -73.064 tors. eta vs tors. theta energy: -137.033 Dist. restrs. and SS energy: 48.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1435.286696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.286696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.976559 (E_RNA) where: Base-Base interactions energy: -987.156 where: short stacking energy: -440.358 Base-Backbone interact. energy: -1.671 local terms energy: -490.149621 where: bonds (distance) C4'-P energy: -84.711 bonds (distance) P-C4' energy: -91.032 flat angles C4'-P-C4' energy: -105.602 flat angles P-C4'-P energy: -72.301 tors. eta vs tors. theta energy: -136.504 Dist. restrs. and SS energy: 43.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1359.744224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.744224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.427959 (E_RNA) where: Base-Base interactions energy: -972.798 where: short stacking energy: -417.769 Base-Backbone interact. energy: -1.114 local terms energy: -432.516146 where: bonds (distance) C4'-P energy: -77.116 bonds (distance) P-C4' energy: -84.508 flat angles C4'-P-C4' energy: -88.711 flat angles P-C4'-P energy: -58.678 tors. eta vs tors. theta energy: -123.503 Dist. restrs. and SS energy: 46.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1374.914490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.914490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.849948 (E_RNA) where: Base-Base interactions energy: -975.812 where: short stacking energy: -421.412 Base-Backbone interact. energy: -1.743 local terms energy: -442.295058 where: bonds (distance) C4'-P energy: -75.022 bonds (distance) P-C4' energy: -73.556 flat angles C4'-P-C4' energy: -97.629 flat angles P-C4'-P energy: -70.769 tors. eta vs tors. theta energy: -125.318 Dist. restrs. and SS energy: 44.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1286.119409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.119409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.352790 (E_RNA) where: Base-Base interactions energy: -877.469 where: short stacking energy: -371.398 Base-Backbone interact. energy: -1.926 local terms energy: -446.957807 where: bonds (distance) C4'-P energy: -79.070 bonds (distance) P-C4' energy: -88.554 flat angles C4'-P-C4' energy: -102.797 flat angles P-C4'-P energy: -65.086 tors. eta vs tors. theta energy: -111.451 Dist. restrs. and SS energy: 40.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1256.261907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.261907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.392693 (E_RNA) where: Base-Base interactions energy: -886.288 where: short stacking energy: -365.521 Base-Backbone interact. energy: 0.525 local terms energy: -416.629767 where: bonds (distance) C4'-P energy: -80.014 bonds (distance) P-C4' energy: -72.979 flat angles C4'-P-C4' energy: -97.034 flat angles P-C4'-P energy: -57.105 tors. eta vs tors. theta energy: -109.498 Dist. restrs. and SS energy: 46.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1184.175754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.175754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.270958 (E_RNA) where: Base-Base interactions energy: -805.599 where: short stacking energy: -338.832 Base-Backbone interact. energy: -0.972 local terms energy: -418.699864 where: bonds (distance) C4'-P energy: -82.849 bonds (distance) P-C4' energy: -94.124 flat angles C4'-P-C4' energy: -99.756 flat angles P-C4'-P energy: -42.362 tors. eta vs tors. theta energy: -99.608 Dist. restrs. and SS energy: 41.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1069.796818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.796818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.230329 (E_RNA) where: Base-Base interactions energy: -748.212 where: short stacking energy: -313.543 Base-Backbone interact. energy: -1.024 local terms energy: -369.994060 where: bonds (distance) C4'-P energy: -93.757 bonds (distance) P-C4' energy: -69.528 flat angles C4'-P-C4' energy: -78.150 flat angles P-C4'-P energy: -47.555 tors. eta vs tors. theta energy: -81.003 Dist. restrs. and SS energy: 49.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -960.294782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.294782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.183479 (E_RNA) where: Base-Base interactions energy: -691.511 where: short stacking energy: -272.672 Base-Backbone interact. energy: -1.198 local terms energy: -313.474804 where: bonds (distance) C4'-P energy: -67.996 bonds (distance) P-C4' energy: -60.396 flat angles C4'-P-C4' energy: -81.923 flat angles P-C4'-P energy: -41.474 tors. eta vs tors. theta energy: -61.685 Dist. restrs. and SS energy: 45.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1501.484767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.484767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.528715 (E_RNA) where: Base-Base interactions energy: -1037.361 where: short stacking energy: -453.764 Base-Backbone interact. energy: -0.652 local terms energy: -506.515745 where: bonds (distance) C4'-P energy: -81.757 bonds (distance) P-C4' energy: -97.512 flat angles C4'-P-C4' energy: -104.138 flat angles P-C4'-P energy: -79.289 tors. eta vs tors. theta energy: -143.820 Dist. restrs. and SS energy: 43.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1472.200289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.200289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.082935 (E_RNA) where: Base-Base interactions energy: -1030.142 where: short stacking energy: -443.715 Base-Backbone interact. energy: -3.061 local terms energy: -488.879882 where: bonds (distance) C4'-P energy: -81.148 bonds (distance) P-C4' energy: -90.549 flat angles C4'-P-C4' energy: -93.688 flat angles P-C4'-P energy: -81.629 tors. eta vs tors. theta energy: -141.865 Dist. restrs. and SS energy: 49.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1415.265048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.265048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.605724 (E_RNA) where: Base-Base interactions energy: -1004.958 where: short stacking energy: -441.353 Base-Backbone interact. energy: 2.100 local terms energy: -459.747522 where: bonds (distance) C4'-P energy: -88.618 bonds (distance) P-C4' energy: -83.993 flat angles C4'-P-C4' energy: -96.766 flat angles P-C4'-P energy: -69.288 tors. eta vs tors. theta energy: -121.082 Dist. restrs. and SS energy: 47.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1381.121273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.121273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.036324 (E_RNA) where: Base-Base interactions energy: -978.717 where: short stacking energy: -413.225 Base-Backbone interact. energy: -3.730 local terms energy: -445.589732 where: bonds (distance) C4'-P energy: -82.419 bonds (distance) P-C4' energy: -89.880 flat angles C4'-P-C4' energy: -102.418 flat angles P-C4'-P energy: -60.061 tors. eta vs tors. theta energy: -110.813 Dist. restrs. and SS energy: 46.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1348.346606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.346606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.004287 (E_RNA) where: Base-Base interactions energy: -934.815 where: short stacking energy: -392.196 Base-Backbone interact. energy: 2.612 local terms energy: -457.800754 where: bonds (distance) C4'-P energy: -80.090 bonds (distance) P-C4' energy: -68.787 flat angles C4'-P-C4' energy: -102.258 flat angles P-C4'-P energy: -77.035 tors. eta vs tors. theta energy: -129.631 Dist. restrs. and SS energy: 41.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1272.692183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.692183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.124556 (E_RNA) where: Base-Base interactions energy: -903.843 where: short stacking energy: -359.947 Base-Backbone interact. energy: 0.355 local terms energy: -413.637447 where: bonds (distance) C4'-P energy: -69.705 bonds (distance) P-C4' energy: -80.803 flat angles C4'-P-C4' energy: -88.281 flat angles P-C4'-P energy: -64.909 tors. eta vs tors. theta energy: -109.939 Dist. restrs. and SS energy: 44.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1274.259124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.259124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.345729 (E_RNA) where: Base-Base interactions energy: -908.501 where: short stacking energy: -385.147 Base-Backbone interact. energy: -1.676 local terms energy: -406.168533 where: bonds (distance) C4'-P energy: -76.169 bonds (distance) P-C4' energy: -74.576 flat angles C4'-P-C4' energy: -82.530 flat angles P-C4'-P energy: -59.817 tors. eta vs tors. theta energy: -113.076 Dist. restrs. and SS energy: 42.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1215.327260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.327260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.089462 (E_RNA) where: Base-Base interactions energy: -862.814 where: short stacking energy: -345.709 Base-Backbone interact. energy: -1.199 local terms energy: -394.076543 where: bonds (distance) C4'-P energy: -61.052 bonds (distance) P-C4' energy: -79.741 flat angles C4'-P-C4' energy: -88.454 flat angles P-C4'-P energy: -56.464 tors. eta vs tors. theta energy: -108.366 Dist. restrs. and SS energy: 42.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1048.582245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.582245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.911757 (E_RNA) where: Base-Base interactions energy: -759.324 where: short stacking energy: -310.321 Base-Backbone interact. energy: -1.939 local terms energy: -342.648636 where: bonds (distance) C4'-P energy: -72.342 bonds (distance) P-C4' energy: -57.319 flat angles C4'-P-C4' energy: -79.744 flat angles P-C4'-P energy: -48.189 tors. eta vs tors. theta energy: -85.055 Dist. restrs. and SS energy: 55.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1041.218630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.218630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.247536 (E_RNA) where: Base-Base interactions energy: -751.910 where: short stacking energy: -295.797 Base-Backbone interact. energy: 0.359 local terms energy: -335.696322 where: bonds (distance) C4'-P energy: -61.521 bonds (distance) P-C4' energy: -83.057 flat angles C4'-P-C4' energy: -82.058 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -75.783 Dist. restrs. and SS energy: 46.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1517.561474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.561474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.565754 (E_RNA) where: Base-Base interactions energy: -1051.112 where: short stacking energy: -456.509 Base-Backbone interact. energy: -0.783 local terms energy: -508.670181 where: bonds (distance) C4'-P energy: -88.901 bonds (distance) P-C4' energy: -101.682 flat angles C4'-P-C4' energy: -107.939 flat angles P-C4'-P energy: -72.088 tors. eta vs tors. theta energy: -138.060 Dist. restrs. and SS energy: 43.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1490.238430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.238430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.002705 (E_RNA) where: Base-Base interactions energy: -1047.651 where: short stacking energy: -463.804 Base-Backbone interact. energy: -2.622 local terms energy: -487.729720 where: bonds (distance) C4'-P energy: -92.820 bonds (distance) P-C4' energy: -94.788 flat angles C4'-P-C4' energy: -106.753 flat angles P-C4'-P energy: -60.935 tors. eta vs tors. theta energy: -132.434 Dist. restrs. and SS energy: 47.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1430.899780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.899780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.351943 (E_RNA) where: Base-Base interactions energy: -991.318 where: short stacking energy: -435.832 Base-Backbone interact. energy: -1.377 local terms energy: -478.656826 where: bonds (distance) C4'-P energy: -79.755 bonds (distance) P-C4' energy: -98.245 flat angles C4'-P-C4' energy: -99.094 flat angles P-C4'-P energy: -65.913 tors. eta vs tors. theta energy: -135.651 Dist. restrs. and SS energy: 40.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1388.588511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.588511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.799168 (E_RNA) where: Base-Base interactions energy: -985.746 where: short stacking energy: -420.982 Base-Backbone interact. energy: -2.693 local terms energy: -442.360255 where: bonds (distance) C4'-P energy: -87.023 bonds (distance) P-C4' energy: -77.928 flat angles C4'-P-C4' energy: -91.392 flat angles P-C4'-P energy: -64.042 tors. eta vs tors. theta energy: -121.976 Dist. restrs. and SS energy: 42.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1336.738423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.738423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.727357 (E_RNA) where: Base-Base interactions energy: -944.628 where: short stacking energy: -404.812 Base-Backbone interact. energy: -0.814 local terms energy: -439.284803 where: bonds (distance) C4'-P energy: -74.454 bonds (distance) P-C4' energy: -90.471 flat angles C4'-P-C4' energy: -98.524 flat angles P-C4'-P energy: -61.950 tors. eta vs tors. theta energy: -113.886 Dist. restrs. and SS energy: 47.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1296.992584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.992584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.691778 (E_RNA) where: Base-Base interactions energy: -927.620 where: short stacking energy: -393.567 Base-Backbone interact. energy: 0.596 local terms energy: -416.667731 where: bonds (distance) C4'-P energy: -68.511 bonds (distance) P-C4' energy: -88.752 flat angles C4'-P-C4' energy: -89.460 flat angles P-C4'-P energy: -56.990 tors. eta vs tors. theta energy: -112.955 Dist. restrs. and SS energy: 46.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1293.587073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.587073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.453018 (E_RNA) where: Base-Base interactions energy: -926.557 where: short stacking energy: -372.503 Base-Backbone interact. energy: 1.186 local terms energy: -411.081827 where: bonds (distance) C4'-P energy: -66.904 bonds (distance) P-C4' energy: -82.800 flat angles C4'-P-C4' energy: -81.681 flat angles P-C4'-P energy: -62.785 tors. eta vs tors. theta energy: -116.912 Dist. restrs. and SS energy: 42.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1208.381850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.381850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.784571 (E_RNA) where: Base-Base interactions energy: -881.952 where: short stacking energy: -349.755 Base-Backbone interact. energy: -1.021 local terms energy: -369.811540 where: bonds (distance) C4'-P energy: -61.659 bonds (distance) P-C4' energy: -61.153 flat angles C4'-P-C4' energy: -87.108 flat angles P-C4'-P energy: -56.005 tors. eta vs tors. theta energy: -103.887 Dist. restrs. and SS energy: 44.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1080.620163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.620163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.375702 (E_RNA) where: Base-Base interactions energy: -770.014 where: short stacking energy: -303.100 Base-Backbone interact. energy: -0.224 local terms energy: -358.137182 where: bonds (distance) C4'-P energy: -70.087 bonds (distance) P-C4' energy: -70.280 flat angles C4'-P-C4' energy: -86.385 flat angles P-C4'-P energy: -61.599 tors. eta vs tors. theta energy: -69.787 Dist. restrs. and SS energy: 47.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1011.896246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.896246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.686010 (E_RNA) where: Base-Base interactions energy: -713.129 where: short stacking energy: -291.233 Base-Backbone interact. energy: -2.418 local terms energy: -358.138573 where: bonds (distance) C4'-P energy: -75.061 bonds (distance) P-C4' energy: -76.700 flat angles C4'-P-C4' energy: -68.778 flat angles P-C4'-P energy: -57.992 tors. eta vs tors. theta energy: -79.607 Dist. restrs. and SS energy: 61.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1488.499554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.499554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.708061 (E_RNA) where: Base-Base interactions energy: -1047.940 where: short stacking energy: -455.894 Base-Backbone interact. energy: -2.290 local terms energy: -480.477915 where: bonds (distance) C4'-P energy: -87.821 bonds (distance) P-C4' energy: -78.533 flat angles C4'-P-C4' energy: -99.083 flat angles P-C4'-P energy: -76.489 tors. eta vs tors. theta energy: -138.551 Dist. restrs. and SS energy: 42.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1478.798134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.798134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.518647 (E_RNA) where: Base-Base interactions energy: -1035.475 where: short stacking energy: -451.179 Base-Backbone interact. energy: -2.017 local terms energy: -489.026112 where: bonds (distance) C4'-P energy: -92.230 bonds (distance) P-C4' energy: -78.586 flat angles C4'-P-C4' energy: -103.859 flat angles P-C4'-P energy: -72.691 tors. eta vs tors. theta energy: -141.660 Dist. restrs. and SS energy: 47.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1401.611636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.611636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.758188 (E_RNA) where: Base-Base interactions energy: -977.728 where: short stacking energy: -422.648 Base-Backbone interact. energy: -1.434 local terms energy: -465.596101 where: bonds (distance) C4'-P energy: -76.788 bonds (distance) P-C4' energy: -91.911 flat angles C4'-P-C4' energy: -103.724 flat angles P-C4'-P energy: -62.949 tors. eta vs tors. theta energy: -130.224 Dist. restrs. and SS energy: 43.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1402.588150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.588150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.821624 (E_RNA) where: Base-Base interactions energy: -987.116 where: short stacking energy: -405.255 Base-Backbone interact. energy: -2.259 local terms energy: -452.446568 where: bonds (distance) C4'-P energy: -83.985 bonds (distance) P-C4' energy: -91.193 flat angles C4'-P-C4' energy: -87.492 flat angles P-C4'-P energy: -61.381 tors. eta vs tors. theta energy: -128.395 Dist. restrs. and SS energy: 39.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1345.345098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.345098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.822896 (E_RNA) where: Base-Base interactions energy: -942.733 where: short stacking energy: -397.383 Base-Backbone interact. energy: -1.689 local terms energy: -440.401169 where: bonds (distance) C4'-P energy: -95.599 bonds (distance) P-C4' energy: -73.641 flat angles C4'-P-C4' energy: -88.448 flat angles P-C4'-P energy: -59.155 tors. eta vs tors. theta energy: -123.559 Dist. restrs. and SS energy: 39.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1300.093635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.093635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.334344 (E_RNA) where: Base-Base interactions energy: -920.035 where: short stacking energy: -372.999 Base-Backbone interact. energy: -0.786 local terms energy: -425.513969 where: bonds (distance) C4'-P energy: -88.015 bonds (distance) P-C4' energy: -80.744 flat angles C4'-P-C4' energy: -88.063 flat angles P-C4'-P energy: -53.959 tors. eta vs tors. theta energy: -114.733 Dist. restrs. and SS energy: 46.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1282.599419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.599419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.163323 (E_RNA) where: Base-Base interactions energy: -886.638 where: short stacking energy: -377.585 Base-Backbone interact. energy: -0.253 local terms energy: -440.271708 where: bonds (distance) C4'-P energy: -89.637 bonds (distance) P-C4' energy: -86.277 flat angles C4'-P-C4' energy: -92.605 flat angles P-C4'-P energy: -56.657 tors. eta vs tors. theta energy: -115.097 Dist. restrs. and SS energy: 44.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1164.755018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.755018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.989861 (E_RNA) where: Base-Base interactions energy: -842.606 where: short stacking energy: -350.576 Base-Backbone interact. energy: 4.621 local terms energy: -372.004878 where: bonds (distance) C4'-P energy: -69.756 bonds (distance) P-C4' energy: -59.724 flat angles C4'-P-C4' energy: -82.857 flat angles P-C4'-P energy: -54.299 tors. eta vs tors. theta energy: -105.369 Dist. restrs. and SS energy: 45.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -999.030497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.030497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.414997 (E_RNA) where: Base-Base interactions energy: -715.857 where: short stacking energy: -265.904 Base-Backbone interact. energy: -3.433 local terms energy: -320.125250 where: bonds (distance) C4'-P energy: -58.787 bonds (distance) P-C4' energy: -80.900 flat angles C4'-P-C4' energy: -77.595 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -61.691 Dist. restrs. and SS energy: 40.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1006.250304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.250304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.211324 (E_RNA) where: Base-Base interactions energy: -717.697 where: short stacking energy: -288.181 Base-Backbone interact. energy: -1.636 local terms energy: -333.878381 where: bonds (distance) C4'-P energy: -68.261 bonds (distance) P-C4' energy: -72.111 flat angles C4'-P-C4' energy: -74.735 flat angles P-C4'-P energy: -47.612 tors. eta vs tors. theta energy: -71.160 Dist. restrs. and SS energy: 46.961 (S_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: -1513.665999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.665999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.239852 (E_RNA) where: Base-Base interactions energy: -1047.978 where: short stacking energy: -454.323 Base-Backbone interact. energy: -1.927 local terms energy: -511.333948 where: bonds (distance) C4'-P energy: -92.693 bonds (distance) P-C4' energy: -94.218 flat angles C4'-P-C4' energy: -105.461 flat angles P-C4'-P energy: -77.712 tors. eta vs tors. theta energy: -141.249 Dist. restrs. and SS energy: 47.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1451.846693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.846693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.200719 (E_RNA) where: Base-Base interactions energy: -1019.563 where: short stacking energy: -431.087 Base-Backbone interact. energy: 0.971 local terms energy: -477.609119 where: bonds (distance) C4'-P energy: -79.816 bonds (distance) P-C4' energy: -96.764 flat angles C4'-P-C4' energy: -102.941 flat angles P-C4'-P energy: -61.818 tors. eta vs tors. theta energy: -136.270 Dist. restrs. and SS energy: 44.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1425.764579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.764579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.227934 (E_RNA) where: Base-Base interactions energy: -1003.094 where: short stacking energy: -432.522 Base-Backbone interact. energy: -0.707 local terms energy: -467.427099 where: bonds (distance) C4'-P energy: -87.423 bonds (distance) P-C4' energy: -73.063 flat angles C4'-P-C4' energy: -101.397 flat angles P-C4'-P energy: -69.429 tors. eta vs tors. theta energy: -136.115 Dist. restrs. and SS energy: 45.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1379.541962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.541962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.586401 (E_RNA) where: Base-Base interactions energy: -971.167 where: short stacking energy: -415.561 Base-Backbone interact. energy: -2.190 local terms energy: -452.229664 where: bonds (distance) C4'-P energy: -82.385 bonds (distance) P-C4' energy: -77.973 flat angles C4'-P-C4' energy: -96.371 flat angles P-C4'-P energy: -67.211 tors. eta vs tors. theta energy: -128.289 Dist. restrs. and SS energy: 46.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1336.500612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.500612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.093984 (E_RNA) where: Base-Base interactions energy: -937.950 where: short stacking energy: -399.498 Base-Backbone interact. energy: -0.078 local terms energy: -444.065949 where: bonds (distance) C4'-P energy: -83.456 bonds (distance) P-C4' energy: -74.009 flat angles C4'-P-C4' energy: -89.031 flat angles P-C4'-P energy: -76.881 tors. eta vs tors. theta energy: -120.689 Dist. restrs. and SS energy: 45.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1322.011291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.011291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.020489 (E_RNA) where: Base-Base interactions energy: -927.485 where: short stacking energy: -387.895 Base-Backbone interact. energy: -1.618 local terms energy: -434.917588 where: bonds (distance) C4'-P energy: -70.917 bonds (distance) P-C4' energy: -73.858 flat angles C4'-P-C4' energy: -101.388 flat angles P-C4'-P energy: -61.096 tors. eta vs tors. theta energy: -127.658 Dist. restrs. and SS energy: 42.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1237.224494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.224494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.176944 (E_RNA) where: Base-Base interactions energy: -870.864 where: short stacking energy: -353.847 Base-Backbone interact. energy: 0.911 local terms energy: -411.224004 where: bonds (distance) C4'-P energy: -67.520 bonds (distance) P-C4' energy: -74.907 flat angles C4'-P-C4' energy: -93.522 flat angles P-C4'-P energy: -57.334 tors. eta vs tors. theta energy: -117.941 Dist. restrs. and SS energy: 43.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1155.257586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.257586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.268606 (E_RNA) where: Base-Base interactions energy: -825.035 where: short stacking energy: -334.980 Base-Backbone interact. energy: -2.031 local terms energy: -380.202226 where: bonds (distance) C4'-P energy: -66.080 bonds (distance) P-C4' energy: -76.943 flat angles C4'-P-C4' energy: -89.013 flat angles P-C4'-P energy: -49.889 tors. eta vs tors. theta energy: -98.277 Dist. restrs. and SS energy: 52.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1045.093344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.093344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.636074 (E_RNA) where: Base-Base interactions energy: -734.052 where: short stacking energy: -294.466 Base-Backbone interact. energy: 2.041 local terms energy: -359.625881 where: bonds (distance) C4'-P energy: -68.614 bonds (distance) P-C4' energy: -61.406 flat angles C4'-P-C4' energy: -86.976 flat angles P-C4'-P energy: -55.098 tors. eta vs tors. theta energy: -87.532 Dist. restrs. and SS energy: 46.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1056.693399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.693399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.055119 (E_RNA) where: Base-Base interactions energy: -756.573 where: short stacking energy: -300.175 Base-Backbone interact. energy: 2.124 local terms energy: -346.606410 where: bonds (distance) C4'-P energy: -65.492 bonds (distance) P-C4' energy: -81.937 flat angles C4'-P-C4' energy: -74.359 flat angles P-C4'-P energy: -42.518 tors. eta vs tors. theta energy: -82.299 Dist. restrs. and SS energy: 44.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1513.251819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.251819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.937711 (E_RNA) where: Base-Base interactions energy: -1063.330 where: short stacking energy: -450.789 Base-Backbone interact. energy: 2.575 local terms energy: -499.182739 where: bonds (distance) C4'-P energy: -76.586 bonds (distance) P-C4' energy: -97.731 flat angles C4'-P-C4' energy: -103.115 flat angles P-C4'-P energy: -81.047 tors. eta vs tors. theta energy: -140.705 Dist. restrs. and SS energy: 46.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1456.392996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.392996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.179640 (E_RNA) where: Base-Base interactions energy: -1010.700 where: short stacking energy: -437.222 Base-Backbone interact. energy: -1.302 local terms energy: -490.177523 where: bonds (distance) C4'-P energy: -86.635 bonds (distance) P-C4' energy: -88.195 flat angles C4'-P-C4' energy: -104.713 flat angles P-C4'-P energy: -76.103 tors. eta vs tors. theta energy: -134.531 Dist. restrs. and SS energy: 45.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1412.367483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.367483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.877850 (E_RNA) where: Base-Base interactions energy: -996.111 where: short stacking energy: -423.382 Base-Backbone interact. energy: 1.047 local terms energy: -459.813697 where: bonds (distance) C4'-P energy: -84.951 bonds (distance) P-C4' energy: -79.611 flat angles C4'-P-C4' energy: -99.426 flat angles P-C4'-P energy: -66.482 tors. eta vs tors. theta energy: -129.343 Dist. restrs. and SS energy: 42.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1382.102300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.102300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.972430 (E_RNA) where: Base-Base interactions energy: -952.302 where: short stacking energy: -400.305 Base-Backbone interact. energy: -0.378 local terms energy: -471.291827 where: bonds (distance) C4'-P energy: -87.767 bonds (distance) P-C4' energy: -85.286 flat angles C4'-P-C4' energy: -105.824 flat angles P-C4'-P energy: -71.318 tors. eta vs tors. theta energy: -121.096 Dist. restrs. and SS energy: 41.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1318.135716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.135716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.886603 (E_RNA) where: Base-Base interactions energy: -927.646 where: short stacking energy: -378.655 Base-Backbone interact. energy: -1.664 local terms energy: -430.576855 where: bonds (distance) C4'-P energy: -80.545 bonds (distance) P-C4' energy: -74.288 flat angles C4'-P-C4' energy: -99.283 flat angles P-C4'-P energy: -65.672 tors. eta vs tors. theta energy: -110.789 Dist. restrs. and SS energy: 41.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1280.605894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.605894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.026631 (E_RNA) where: Base-Base interactions energy: -917.530 where: short stacking energy: -377.772 Base-Backbone interact. energy: -0.149 local terms energy: -414.347187 where: bonds (distance) C4'-P energy: -83.847 bonds (distance) P-C4' energy: -72.836 flat angles C4'-P-C4' energy: -87.977 flat angles P-C4'-P energy: -51.181 tors. eta vs tors. theta energy: -118.506 Dist. restrs. and SS energy: 51.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1246.703465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.703465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.886863 (E_RNA) where: Base-Base interactions energy: -877.194 where: short stacking energy: -351.982 Base-Backbone interact. energy: 0.117 local terms energy: -409.810047 where: bonds (distance) C4'-P energy: -71.453 bonds (distance) P-C4' energy: -77.866 flat angles C4'-P-C4' energy: -82.936 flat angles P-C4'-P energy: -66.565 tors. eta vs tors. theta energy: -110.991 Dist. restrs. and SS energy: 40.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1154.525284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.525284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.338277 (E_RNA) where: Base-Base interactions energy: -816.697 where: short stacking energy: -334.062 Base-Backbone interact. energy: 0.507 local terms energy: -381.147777 where: bonds (distance) C4'-P energy: -64.372 bonds (distance) P-C4' energy: -78.374 flat angles C4'-P-C4' energy: -78.021 flat angles P-C4'-P energy: -57.376 tors. eta vs tors. theta energy: -103.004 Dist. restrs. and SS energy: 42.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1064.823163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.823163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.034004 (E_RNA) where: Base-Base interactions energy: -769.029 where: short stacking energy: -330.645 Base-Backbone interact. energy: -1.758 local terms energy: -356.246952 where: bonds (distance) C4'-P energy: -84.625 bonds (distance) P-C4' energy: -57.417 flat angles C4'-P-C4' energy: -74.491 flat angles P-C4'-P energy: -48.968 tors. eta vs tors. theta energy: -90.746 Dist. restrs. and SS energy: 62.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1044.924978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.924978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.892781 (E_RNA) where: Base-Base interactions energy: -759.966 where: short stacking energy: -289.874 Base-Backbone interact. energy: 0.784 local terms energy: -325.711334 where: bonds (distance) C4'-P energy: -78.901 bonds (distance) P-C4' energy: -62.135 flat angles C4'-P-C4' energy: -65.507 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -87.660 Dist. restrs. and SS energy: 39.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1491.163718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.163718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.665748 (E_RNA) where: Base-Base interactions energy: -1044.935 where: short stacking energy: -457.616 Base-Backbone interact. energy: 0.879 local terms energy: -494.609713 where: bonds (distance) C4'-P energy: -85.020 bonds (distance) P-C4' energy: -92.182 flat angles C4'-P-C4' energy: -107.718 flat angles P-C4'-P energy: -70.067 tors. eta vs tors. theta energy: -139.623 Dist. restrs. and SS energy: 47.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1454.172716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.172716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.820465 (E_RNA) where: Base-Base interactions energy: -1013.424 where: short stacking energy: -454.214 Base-Backbone interact. energy: -2.541 local terms energy: -481.854855 where: bonds (distance) C4'-P energy: -75.521 bonds (distance) P-C4' energy: -97.492 flat angles C4'-P-C4' energy: -98.090 flat angles P-C4'-P energy: -67.247 tors. eta vs tors. theta energy: -143.505 Dist. restrs. and SS energy: 43.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1428.751566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.751566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.297936 (E_RNA) where: Base-Base interactions energy: -1008.338 where: short stacking energy: -425.361 Base-Backbone interact. energy: -2.025 local terms energy: -461.934738 where: bonds (distance) C4'-P energy: -72.826 bonds (distance) P-C4' energy: -93.281 flat angles C4'-P-C4' energy: -102.106 flat angles P-C4'-P energy: -64.372 tors. eta vs tors. theta energy: -129.350 Dist. restrs. and SS energy: 43.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1401.150618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.150618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.794390 (E_RNA) where: Base-Base interactions energy: -976.353 where: short stacking energy: -416.587 Base-Backbone interact. energy: -2.229 local terms energy: -471.211788 where: bonds (distance) C4'-P energy: -78.770 bonds (distance) P-C4' energy: -98.965 flat angles C4'-P-C4' energy: -104.106 flat angles P-C4'-P energy: -64.350 tors. eta vs tors. theta energy: -125.020 Dist. restrs. and SS energy: 48.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1309.237000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.237000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.379229 (E_RNA) where: Base-Base interactions energy: -908.991 where: short stacking energy: -389.676 Base-Backbone interact. energy: 0.803 local terms energy: -442.192044 where: bonds (distance) C4'-P energy: -78.267 bonds (distance) P-C4' energy: -88.670 flat angles C4'-P-C4' energy: -99.460 flat angles P-C4'-P energy: -48.609 tors. eta vs tors. theta energy: -127.187 Dist. restrs. and SS energy: 41.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1283.570384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.570384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.170977 (E_RNA) where: Base-Base interactions energy: -918.170 where: short stacking energy: -383.017 Base-Backbone interact. energy: -0.220 local terms energy: -417.780693 where: bonds (distance) C4'-P energy: -77.681 bonds (distance) P-C4' energy: -80.755 flat angles C4'-P-C4' energy: -90.924 flat angles P-C4'-P energy: -59.869 tors. eta vs tors. theta energy: -108.552 Dist. restrs. and SS energy: 52.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1184.653229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.653229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.819182 (E_RNA) where: Base-Base interactions energy: -810.944 where: short stacking energy: -340.647 Base-Backbone interact. energy: -1.705 local terms energy: -418.169749 where: bonds (distance) C4'-P energy: -87.249 bonds (distance) P-C4' energy: -67.318 flat angles C4'-P-C4' energy: -96.993 flat angles P-C4'-P energy: -61.937 tors. eta vs tors. theta energy: -104.672 Dist. restrs. and SS energy: 46.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1147.299548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.299548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.179529 (E_RNA) where: Base-Base interactions energy: -783.928 where: short stacking energy: -329.376 Base-Backbone interact. energy: -0.649 local terms energy: -406.602568 where: bonds (distance) C4'-P energy: -80.205 bonds (distance) P-C4' energy: -78.090 flat angles C4'-P-C4' energy: -91.313 flat angles P-C4'-P energy: -54.778 tors. eta vs tors. theta energy: -102.217 Dist. restrs. and SS energy: 43.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1030.796378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.796378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.396616 (E_RNA) where: Base-Base interactions energy: -756.426 where: short stacking energy: -299.742 Base-Backbone interact. energy: -0.043 local terms energy: -325.926805 where: bonds (distance) C4'-P energy: -51.435 bonds (distance) P-C4' energy: -69.003 flat angles C4'-P-C4' energy: -67.664 flat angles P-C4'-P energy: -53.225 tors. eta vs tors. theta energy: -84.600 Dist. restrs. and SS energy: 51.600 (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: 80 Temperature: 1.350000 Total energy: -892.352000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.352000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.286722 (E_RNA) where: Base-Base interactions energy: -601.850 where: short stacking energy: -244.158 Base-Backbone interact. energy: -2.114 local terms energy: -329.322666 where: bonds (distance) C4'-P energy: -64.131 bonds (distance) P-C4' energy: -76.049 flat angles C4'-P-C4' energy: -73.512 flat angles P-C4'-P energy: -56.059 tors. eta vs tors. theta energy: -59.572 Dist. restrs. and SS energy: 40.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1516.542158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.542158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.856794 (E_RNA) where: Base-Base interactions energy: -1057.505 where: short stacking energy: -468.142 Base-Backbone interact. energy: -2.577 local terms energy: -502.774443 where: bonds (distance) C4'-P energy: -89.340 bonds (distance) P-C4' energy: -96.312 flat angles C4'-P-C4' energy: -106.846 flat angles P-C4'-P energy: -66.013 tors. eta vs tors. theta energy: -144.262 Dist. restrs. and SS energy: 46.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1449.772605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.772605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.763978 (E_RNA) where: Base-Base interactions energy: -1013.539 where: short stacking energy: -446.497 Base-Backbone interact. energy: -1.799 local terms energy: -475.425614 where: bonds (distance) C4'-P energy: -87.194 bonds (distance) P-C4' energy: -92.374 flat angles C4'-P-C4' energy: -96.144 flat angles P-C4'-P energy: -65.785 tors. eta vs tors. theta energy: -133.929 Dist. restrs. and SS energy: 40.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1423.459398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.459398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.224889 (E_RNA) where: Base-Base interactions energy: -1011.201 where: short stacking energy: -427.232 Base-Backbone interact. energy: -0.980 local terms energy: -454.043535 where: bonds (distance) C4'-P energy: -81.584 bonds (distance) P-C4' energy: -89.048 flat angles C4'-P-C4' energy: -97.480 flat angles P-C4'-P energy: -67.812 tors. eta vs tors. theta energy: -118.119 Dist. restrs. and SS energy: 42.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1425.138497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.138497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.308332 (E_RNA) where: Base-Base interactions energy: -1012.539 where: short stacking energy: -438.080 Base-Backbone interact. energy: 1.084 local terms energy: -459.853222 where: bonds (distance) C4'-P energy: -76.761 bonds (distance) P-C4' energy: -92.792 flat angles C4'-P-C4' energy: -91.181 flat angles P-C4'-P energy: -60.850 tors. eta vs tors. theta energy: -138.269 Dist. restrs. and SS energy: 46.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1333.998958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.998958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.669944 (E_RNA) where: Base-Base interactions energy: -908.631 where: short stacking energy: -392.285 Base-Backbone interact. energy: -0.763 local terms energy: -462.275824 where: bonds (distance) C4'-P energy: -85.539 bonds (distance) P-C4' energy: -87.295 flat angles C4'-P-C4' energy: -94.027 flat angles P-C4'-P energy: -63.785 tors. eta vs tors. theta energy: -131.630 Dist. restrs. and SS energy: 37.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1286.499461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.499461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.110226 (E_RNA) where: Base-Base interactions energy: -902.872 where: short stacking energy: -387.311 Base-Backbone interact. energy: -2.782 local terms energy: -428.455271 where: bonds (distance) C4'-P energy: -81.328 bonds (distance) P-C4' energy: -83.599 flat angles C4'-P-C4' energy: -87.972 flat angles P-C4'-P energy: -64.449 tors. eta vs tors. theta energy: -111.108 Dist. restrs. and SS energy: 47.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1244.654599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.654599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.907346 (E_RNA) where: Base-Base interactions energy: -866.257 where: short stacking energy: -346.504 Base-Backbone interact. energy: 0.314 local terms energy: -416.964074 where: bonds (distance) C4'-P energy: -79.519 bonds (distance) P-C4' energy: -76.665 flat angles C4'-P-C4' energy: -89.722 flat angles P-C4'-P energy: -65.142 tors. eta vs tors. theta energy: -105.916 Dist. restrs. and SS energy: 38.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1144.815196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.815196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.390389 (E_RNA) where: Base-Base interactions energy: -807.835 where: short stacking energy: -340.160 Base-Backbone interact. energy: -2.580 local terms energy: -369.975306 where: bonds (distance) C4'-P energy: -67.659 bonds (distance) P-C4' energy: -67.867 flat angles C4'-P-C4' energy: -86.974 flat angles P-C4'-P energy: -48.641 tors. eta vs tors. theta energy: -98.835 Dist. restrs. and SS energy: 35.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1043.663167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.663167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.020599 (E_RNA) where: Base-Base interactions energy: -728.342 where: short stacking energy: -291.513 Base-Backbone interact. energy: 0.286 local terms energy: -377.964413 where: bonds (distance) C4'-P energy: -82.956 bonds (distance) P-C4' energy: -75.509 flat angles C4'-P-C4' energy: -84.755 flat angles P-C4'-P energy: -54.575 tors. eta vs tors. theta energy: -80.169 Dist. restrs. and SS energy: 62.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -932.475018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.475018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.999069 (E_RNA) where: Base-Base interactions energy: -660.342 where: short stacking energy: -281.772 Base-Backbone interact. energy: 1.372 local terms energy: -337.028379 where: bonds (distance) C4'-P energy: -67.492 bonds (distance) P-C4' energy: -72.758 flat angles C4'-P-C4' energy: -80.000 flat angles P-C4'-P energy: -49.650 tors. eta vs tors. theta energy: -67.128 Dist. restrs. and SS energy: 63.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1507.094436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.094436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.576187 (E_RNA) where: Base-Base interactions energy: -1036.759 where: short stacking energy: -456.541 Base-Backbone interact. energy: -2.257 local terms energy: -514.560044 where: bonds (distance) C4'-P energy: -99.059 bonds (distance) P-C4' energy: -89.164 flat angles C4'-P-C4' energy: -108.406 flat angles P-C4'-P energy: -74.236 tors. eta vs tors. theta energy: -143.696 Dist. restrs. and SS energy: 46.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1465.218520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.218520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.048801 (E_RNA) where: Base-Base interactions energy: -1020.337 where: short stacking energy: -449.906 Base-Backbone interact. energy: -1.641 local terms energy: -488.070571 where: bonds (distance) C4'-P energy: -89.982 bonds (distance) P-C4' energy: -85.836 flat angles C4'-P-C4' energy: -97.306 flat angles P-C4'-P energy: -75.130 tors. eta vs tors. theta energy: -139.817 Dist. restrs. and SS energy: 44.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1460.169404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.169404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.008780 (E_RNA) where: Base-Base interactions energy: -1015.188 where: short stacking energy: -416.434 Base-Backbone interact. energy: -0.678 local terms energy: -488.142367 where: bonds (distance) C4'-P energy: -88.544 bonds (distance) P-C4' energy: -97.181 flat angles C4'-P-C4' energy: -107.483 flat angles P-C4'-P energy: -77.062 tors. eta vs tors. theta energy: -117.873 Dist. restrs. and SS energy: 43.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1421.336506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.336506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.064325 (E_RNA) where: Base-Base interactions energy: -1003.903 where: short stacking energy: -416.993 Base-Backbone interact. energy: -0.746 local terms energy: -460.415176 where: bonds (distance) C4'-P energy: -86.929 bonds (distance) P-C4' energy: -86.659 flat angles C4'-P-C4' energy: -90.114 flat angles P-C4'-P energy: -72.510 tors. eta vs tors. theta energy: -124.203 Dist. restrs. and SS energy: 43.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1320.177279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.177279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.637896 (E_RNA) where: Base-Base interactions energy: -937.033 where: short stacking energy: -405.700 Base-Backbone interact. energy: -1.631 local terms energy: -421.974219 where: bonds (distance) C4'-P energy: -74.437 bonds (distance) P-C4' energy: -74.135 flat angles C4'-P-C4' energy: -91.615 flat angles P-C4'-P energy: -57.915 tors. eta vs tors. theta energy: -123.873 Dist. restrs. and SS energy: 40.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1327.101552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.101552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.826306 (E_RNA) where: Base-Base interactions energy: -932.003 where: short stacking energy: -410.261 Base-Backbone interact. energy: -0.880 local terms energy: -442.943620 where: bonds (distance) C4'-P energy: -71.791 bonds (distance) P-C4' energy: -87.277 flat angles C4'-P-C4' energy: -91.052 flat angles P-C4'-P energy: -63.241 tors. eta vs tors. theta energy: -129.584 Dist. restrs. and SS energy: 48.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1219.255595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.255595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.085851 (E_RNA) where: Base-Base interactions energy: -848.674 where: short stacking energy: -344.071 Base-Backbone interact. energy: -1.923 local terms energy: -414.488492 where: bonds (distance) C4'-P energy: -78.646 bonds (distance) P-C4' energy: -88.255 flat angles C4'-P-C4' energy: -95.828 flat angles P-C4'-P energy: -51.211 tors. eta vs tors. theta energy: -100.548 Dist. restrs. and SS energy: 45.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1134.599993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.599993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.210019 (E_RNA) where: Base-Base interactions energy: -822.707 where: short stacking energy: -347.151 Base-Backbone interact. energy: 1.821 local terms energy: -354.324020 where: bonds (distance) C4'-P energy: -68.575 bonds (distance) P-C4' energy: -69.570 flat angles C4'-P-C4' energy: -66.286 flat angles P-C4'-P energy: -52.868 tors. eta vs tors. theta energy: -97.026 Dist. restrs. and SS energy: 40.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1048.889165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.889165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.531164 (E_RNA) where: Base-Base interactions energy: -765.270 where: short stacking energy: -298.307 Base-Backbone interact. energy: 0.581 local terms energy: -334.842092 where: bonds (distance) C4'-P energy: -60.521 bonds (distance) P-C4' energy: -71.836 flat angles C4'-P-C4' energy: -74.269 flat angles P-C4'-P energy: -45.369 tors. eta vs tors. theta energy: -82.846 Dist. restrs. and SS energy: 50.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -978.053280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.053280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.714363 (E_RNA) where: Base-Base interactions energy: -686.144 where: short stacking energy: -265.790 Base-Backbone interact. energy: -1.295 local terms energy: -339.275506 where: bonds (distance) C4'-P energy: -71.748 bonds (distance) P-C4' energy: -70.688 flat angles C4'-P-C4' energy: -69.684 flat angles P-C4'-P energy: -50.641 tors. eta vs tors. theta energy: -76.514 Dist. restrs. and SS energy: 48.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1515.506540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.506540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.365584 (E_RNA) where: Base-Base interactions energy: -1050.987 where: short stacking energy: -476.645 Base-Backbone interact. energy: -2.814 local terms energy: -506.564915 where: bonds (distance) C4'-P energy: -97.749 bonds (distance) P-C4' energy: -87.087 flat angles C4'-P-C4' energy: -102.809 flat angles P-C4'-P energy: -71.091 tors. eta vs tors. theta energy: -147.828 Dist. restrs. and SS energy: 44.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1449.461572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.461572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.186119 (E_RNA) where: Base-Base interactions energy: -1001.910 where: short stacking energy: -413.697 Base-Backbone interact. energy: -2.461 local terms energy: -490.815544 where: bonds (distance) C4'-P energy: -96.404 bonds (distance) P-C4' energy: -88.186 flat angles C4'-P-C4' energy: -105.686 flat angles P-C4'-P energy: -75.584 tors. eta vs tors. theta energy: -124.956 Dist. restrs. and SS energy: 45.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1432.027805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.027805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.059569 (E_RNA) where: Base-Base interactions energy: -1009.639 where: short stacking energy: -443.488 Base-Backbone interact. energy: -2.051 local terms energy: -467.369287 where: bonds (distance) C4'-P energy: -82.540 bonds (distance) P-C4' energy: -87.035 flat angles C4'-P-C4' energy: -94.760 flat angles P-C4'-P energy: -67.661 tors. eta vs tors. theta energy: -135.373 Dist. restrs. and SS energy: 47.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1423.636310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.636310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.603269 (E_RNA) where: Base-Base interactions energy: -972.522 where: short stacking energy: -417.123 Base-Backbone interact. energy: -2.285 local terms energy: -491.796134 where: bonds (distance) C4'-P energy: -95.944 bonds (distance) P-C4' energy: -88.294 flat angles C4'-P-C4' energy: -107.664 flat angles P-C4'-P energy: -70.749 tors. eta vs tors. theta energy: -129.145 Dist. restrs. and SS energy: 42.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1338.666597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.666597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.015924 (E_RNA) where: Base-Base interactions energy: -937.653 where: short stacking energy: -399.780 Base-Backbone interact. energy: 5.409 local terms energy: -447.771597 where: bonds (distance) C4'-P energy: -83.731 bonds (distance) P-C4' energy: -71.967 flat angles C4'-P-C4' energy: -99.800 flat angles P-C4'-P energy: -64.601 tors. eta vs tors. theta energy: -127.673 Dist. restrs. and SS energy: 41.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1288.171696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.171696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.174159 (E_RNA) where: Base-Base interactions energy: -882.305 where: short stacking energy: -377.497 Base-Backbone interact. energy: 1.291 local terms energy: -452.160226 where: bonds (distance) C4'-P energy: -83.894 bonds (distance) P-C4' energy: -89.327 flat angles C4'-P-C4' energy: -91.804 flat angles P-C4'-P energy: -62.914 tors. eta vs tors. theta energy: -124.221 Dist. restrs. and SS energy: 45.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1264.222158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.222158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.266681 (E_RNA) where: Base-Base interactions energy: -884.997 where: short stacking energy: -365.185 Base-Backbone interact. energy: -2.347 local terms energy: -417.923014 where: bonds (distance) C4'-P energy: -70.371 bonds (distance) P-C4' energy: -86.772 flat angles C4'-P-C4' energy: -91.935 flat angles P-C4'-P energy: -51.933 tors. eta vs tors. theta energy: -116.912 Dist. restrs. and SS energy: 41.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1202.260362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.260362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.727328 (E_RNA) where: Base-Base interactions energy: -842.229 where: short stacking energy: -353.481 Base-Backbone interact. energy: -2.030 local terms energy: -400.468353 where: bonds (distance) C4'-P energy: -79.728 bonds (distance) P-C4' energy: -69.915 flat angles C4'-P-C4' energy: -90.185 flat angles P-C4'-P energy: -53.708 tors. eta vs tors. theta energy: -106.933 Dist. restrs. and SS energy: 42.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1080.624258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.624258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.075595 (E_RNA) where: Base-Base interactions energy: -794.389 where: short stacking energy: -340.408 Base-Backbone interact. energy: -1.941 local terms energy: -339.745736 where: bonds (distance) C4'-P energy: -52.489 bonds (distance) P-C4' energy: -60.821 flat angles C4'-P-C4' energy: -86.871 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -108.798 Dist. restrs. and SS energy: 55.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -975.097168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.097168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.217655 (E_RNA) where: Base-Base interactions energy: -689.975 where: short stacking energy: -280.971 Base-Backbone interact. energy: 0.180 local terms energy: -342.422745 where: bonds (distance) C4'-P energy: -75.761 bonds (distance) P-C4' energy: -74.198 flat angles C4'-P-C4' energy: -79.512 flat angles P-C4'-P energy: -47.753 tors. eta vs tors. theta energy: -65.198 Dist. restrs. and SS energy: 57.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1511.251739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.251739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.428474 (E_RNA) where: Base-Base interactions energy: -1055.124 where: short stacking energy: -457.111 Base-Backbone interact. energy: -1.358 local terms energy: -501.946762 where: bonds (distance) C4'-P energy: -95.368 bonds (distance) P-C4' energy: -85.216 flat angles C4'-P-C4' energy: -105.940 flat angles P-C4'-P energy: -64.860 tors. eta vs tors. theta energy: -150.563 Dist. restrs. and SS energy: 47.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1466.174213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.174213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.254419 (E_RNA) where: Base-Base interactions energy: -1032.212 where: short stacking energy: -444.424 Base-Backbone interact. energy: -3.175 local terms energy: -480.867551 where: bonds (distance) C4'-P energy: -97.750 bonds (distance) P-C4' energy: -82.923 flat angles C4'-P-C4' energy: -102.604 flat angles P-C4'-P energy: -68.222 tors. eta vs tors. theta energy: -129.369 Dist. restrs. and SS energy: 50.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1435.632579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.632579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.613633 (E_RNA) where: Base-Base interactions energy: -1009.843 where: short stacking energy: -436.736 Base-Backbone interact. energy: -3.066 local terms energy: -468.704921 where: bonds (distance) C4'-P energy: -73.546 bonds (distance) P-C4' energy: -85.405 flat angles C4'-P-C4' energy: -99.958 flat angles P-C4'-P energy: -70.983 tors. eta vs tors. theta energy: -138.812 Dist. restrs. and SS energy: 45.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1381.460893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.460893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.276232 (E_RNA) where: Base-Base interactions energy: -968.974 where: short stacking energy: -421.600 Base-Backbone interact. energy: 0.461 local terms energy: -456.763884 where: bonds (distance) C4'-P energy: -82.952 bonds (distance) P-C4' energy: -81.841 flat angles C4'-P-C4' energy: -104.267 flat angles P-C4'-P energy: -62.481 tors. eta vs tors. theta energy: -125.222 Dist. restrs. and SS energy: 43.815 (S_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: 84 Temperature: 1.100000 Total energy: -1340.986696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.986696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.317682 (E_RNA) where: Base-Base interactions energy: -941.425 where: short stacking energy: -401.498 Base-Backbone interact. energy: 4.419 local terms energy: -448.311429 where: bonds (distance) C4'-P energy: -95.707 bonds (distance) P-C4' energy: -73.445 flat angles C4'-P-C4' energy: -99.847 flat angles P-C4'-P energy: -61.156 tors. eta vs tors. theta energy: -118.157 Dist. restrs. and SS energy: 44.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1277.422168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.422168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.773318 (E_RNA) where: Base-Base interactions energy: -915.738 where: short stacking energy: -391.271 Base-Backbone interact. energy: -1.624 local terms energy: -406.410689 where: bonds (distance) C4'-P energy: -74.626 bonds (distance) P-C4' energy: -66.039 flat angles C4'-P-C4' energy: -88.248 flat angles P-C4'-P energy: -59.067 tors. eta vs tors. theta energy: -118.430 Dist. restrs. and SS energy: 46.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1254.251380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.251380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.639575 (E_RNA) where: Base-Base interactions energy: -898.298 where: short stacking energy: -371.930 Base-Backbone interact. energy: -1.540 local terms energy: -406.801116 where: bonds (distance) C4'-P energy: -62.912 bonds (distance) P-C4' energy: -80.028 flat angles C4'-P-C4' energy: -95.396 flat angles P-C4'-P energy: -63.803 tors. eta vs tors. theta energy: -104.663 Dist. restrs. and SS energy: 52.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1209.862975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.862975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.894647 (E_RNA) where: Base-Base interactions energy: -882.228 where: short stacking energy: -369.852 Base-Backbone interact. energy: 1.277 local terms energy: -373.944107 where: bonds (distance) C4'-P energy: -64.915 bonds (distance) P-C4' energy: -72.858 flat angles C4'-P-C4' energy: -78.438 flat angles P-C4'-P energy: -55.716 tors. eta vs tors. theta energy: -102.018 Dist. restrs. and SS energy: 45.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1102.653186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.653186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.289678 (E_RNA) where: Base-Base interactions energy: -779.921 where: short stacking energy: -317.988 Base-Backbone interact. energy: -2.109 local terms energy: -380.259093 where: bonds (distance) C4'-P energy: -75.277 bonds (distance) P-C4' energy: -71.753 flat angles C4'-P-C4' energy: -90.574 flat angles P-C4'-P energy: -48.131 tors. eta vs tors. theta energy: -94.524 Dist. restrs. and SS energy: 59.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -973.972697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.972697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.731416 (E_RNA) where: Base-Base interactions energy: -678.977 where: short stacking energy: -257.963 Base-Backbone interact. energy: -1.271 local terms energy: -340.483039 where: bonds (distance) C4'-P energy: -61.643 bonds (distance) P-C4' energy: -62.915 flat angles C4'-P-C4' energy: -89.587 flat angles P-C4'-P energy: -54.157 tors. eta vs tors. theta energy: -72.181 Dist. restrs. and SS energy: 46.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1513.465069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.465069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.987194 (E_RNA) where: Base-Base interactions energy: -1048.928 where: short stacking energy: -452.408 Base-Backbone interact. energy: 0.554 local terms energy: -505.612624 where: bonds (distance) C4'-P energy: -97.181 bonds (distance) P-C4' energy: -94.443 flat angles C4'-P-C4' energy: -100.112 flat angles P-C4'-P energy: -66.823 tors. eta vs tors. theta energy: -147.054 Dist. restrs. and SS energy: 40.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1478.362296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.362296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.735131 (E_RNA) where: Base-Base interactions energy: -1035.270 where: short stacking energy: -445.675 Base-Backbone interact. energy: -1.256 local terms energy: -486.208717 where: bonds (distance) C4'-P energy: -86.135 bonds (distance) P-C4' energy: -99.818 flat angles C4'-P-C4' energy: -97.119 flat angles P-C4'-P energy: -67.852 tors. eta vs tors. theta energy: -135.286 Dist. restrs. and SS energy: 44.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1434.097846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.097846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.194609 (E_RNA) where: Base-Base interactions energy: -1008.206 where: short stacking energy: -427.881 Base-Backbone interact. energy: -3.369 local terms energy: -466.619552 where: bonds (distance) C4'-P energy: -90.556 bonds (distance) P-C4' energy: -87.868 flat angles C4'-P-C4' energy: -103.899 flat angles P-C4'-P energy: -58.449 tors. eta vs tors. theta energy: -125.848 Dist. restrs. and SS energy: 44.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1380.756356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.756356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.380075 (E_RNA) where: Base-Base interactions energy: -949.769 where: short stacking energy: -426.999 Base-Backbone interact. energy: -1.384 local terms energy: -469.226881 where: bonds (distance) C4'-P energy: -83.534 bonds (distance) P-C4' energy: -84.705 flat angles C4'-P-C4' energy: -106.632 flat angles P-C4'-P energy: -57.729 tors. eta vs tors. theta energy: -136.627 Dist. restrs. and SS energy: 39.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1338.098973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.098973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.621740 (E_RNA) where: Base-Base interactions energy: -943.472 where: short stacking energy: -396.657 Base-Backbone interact. energy: -1.098 local terms energy: -436.052344 where: bonds (distance) C4'-P energy: -70.699 bonds (distance) P-C4' energy: -86.417 flat angles C4'-P-C4' energy: -101.466 flat angles P-C4'-P energy: -58.883 tors. eta vs tors. theta energy: -118.588 Dist. restrs. and SS energy: 42.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1326.252288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.252288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.654830 (E_RNA) where: Base-Base interactions energy: -935.509 where: short stacking energy: -397.006 Base-Backbone interact. energy: 0.508 local terms energy: -437.653644 where: bonds (distance) C4'-P energy: -71.960 bonds (distance) P-C4' energy: -76.032 flat angles C4'-P-C4' energy: -101.474 flat angles P-C4'-P energy: -63.032 tors. eta vs tors. theta energy: -125.156 Dist. restrs. and SS energy: 46.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1256.615691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.615691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.625477 (E_RNA) where: Base-Base interactions energy: -903.157 where: short stacking energy: -377.817 Base-Backbone interact. energy: -2.080 local terms energy: -395.388369 where: bonds (distance) C4'-P energy: -52.202 bonds (distance) P-C4' energy: -80.340 flat angles C4'-P-C4' energy: -88.017 flat angles P-C4'-P energy: -51.258 tors. eta vs tors. theta energy: -123.571 Dist. restrs. and SS energy: 44.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1185.135189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.135189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.897473 (E_RNA) where: Base-Base interactions energy: -849.152 where: short stacking energy: -336.833 Base-Backbone interact. energy: 3.286 local terms energy: -381.031195 where: bonds (distance) C4'-P energy: -61.913 bonds (distance) P-C4' energy: -78.249 flat angles C4'-P-C4' energy: -82.933 flat angles P-C4'-P energy: -59.964 tors. eta vs tors. theta energy: -97.972 Dist. restrs. and SS energy: 41.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1140.977110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.977110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.791925 (E_RNA) where: Base-Base interactions energy: -847.052 where: short stacking energy: -325.997 Base-Backbone interact. energy: -1.962 local terms energy: -342.778236 where: bonds (distance) C4'-P energy: -49.611 bonds (distance) P-C4' energy: -63.321 flat angles C4'-P-C4' energy: -78.918 flat angles P-C4'-P energy: -63.027 tors. eta vs tors. theta energy: -87.902 Dist. restrs. and SS energy: 50.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1007.927904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.927904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.154028 (E_RNA) where: Base-Base interactions energy: -735.813 where: short stacking energy: -310.803 Base-Backbone interact. energy: -4.283 local terms energy: -316.057272 where: bonds (distance) C4'-P energy: -74.368 bonds (distance) P-C4' energy: -75.927 flat angles C4'-P-C4' energy: -56.188 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -76.696 Dist. restrs. and SS energy: 48.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1510.706122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.706122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.950025 (E_RNA) where: Base-Base interactions energy: -1052.487 where: short stacking energy: -472.697 Base-Backbone interact. energy: -2.575 local terms energy: -501.888613 where: bonds (distance) C4'-P energy: -91.130 bonds (distance) P-C4' energy: -97.026 flat angles C4'-P-C4' energy: -97.632 flat angles P-C4'-P energy: -70.220 tors. eta vs tors. theta energy: -145.880 Dist. restrs. and SS energy: 46.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1476.621428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.621428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.527734 (E_RNA) where: Base-Base interactions energy: -1025.390 where: short stacking energy: -440.668 Base-Backbone interact. energy: -1.297 local terms energy: -494.840634 where: bonds (distance) C4'-P energy: -89.347 bonds (distance) P-C4' energy: -90.056 flat angles C4'-P-C4' energy: -105.118 flat angles P-C4'-P energy: -69.922 tors. eta vs tors. theta energy: -140.398 Dist. restrs. and SS energy: 44.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1438.516984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.516984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.015329 (E_RNA) where: Base-Base interactions energy: -999.258 where: short stacking energy: -415.706 Base-Backbone interact. energy: 1.851 local terms energy: -486.608235 where: bonds (distance) C4'-P energy: -86.432 bonds (distance) P-C4' energy: -90.619 flat angles C4'-P-C4' energy: -100.855 flat angles P-C4'-P energy: -75.272 tors. eta vs tors. theta energy: -133.430 Dist. restrs. and SS energy: 45.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1377.560942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.560942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.314393 (E_RNA) where: Base-Base interactions energy: -974.216 where: short stacking energy: -403.138 Base-Backbone interact. energy: -0.501 local terms energy: -445.597404 where: bonds (distance) C4'-P energy: -80.163 bonds (distance) P-C4' energy: -89.158 flat angles C4'-P-C4' energy: -80.617 flat angles P-C4'-P energy: -71.785 tors. eta vs tors. theta energy: -123.874 Dist. restrs. and SS energy: 42.753 (S_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: 86 Temperature: 1.100000 Total energy: -1333.874286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.874286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.030557 (E_RNA) where: Base-Base interactions energy: -957.934 where: short stacking energy: -396.468 Base-Backbone interact. energy: -1.460 local terms energy: -425.636642 where: bonds (distance) C4'-P energy: -70.457 bonds (distance) P-C4' energy: -79.927 flat angles C4'-P-C4' energy: -92.135 flat angles P-C4'-P energy: -64.875 tors. eta vs tors. theta energy: -118.243 Dist. restrs. and SS energy: 51.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1283.049429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.049429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.578614 (E_RNA) where: Base-Base interactions energy: -925.142 where: short stacking energy: -386.656 Base-Backbone interact. energy: 0.570 local terms energy: -408.006364 where: bonds (distance) C4'-P energy: -67.961 bonds (distance) P-C4' energy: -81.365 flat angles C4'-P-C4' energy: -89.689 flat angles P-C4'-P energy: -55.603 tors. eta vs tors. theta energy: -113.389 Dist. restrs. and SS energy: 49.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1246.952005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.952005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.844825 (E_RNA) where: Base-Base interactions energy: -893.129 where: short stacking energy: -367.629 Base-Backbone interact. energy: 2.388 local terms energy: -398.103228 where: bonds (distance) C4'-P energy: -78.855 bonds (distance) P-C4' energy: -68.844 flat angles C4'-P-C4' energy: -78.995 flat angles P-C4'-P energy: -58.951 tors. eta vs tors. theta energy: -112.458 Dist. restrs. and SS energy: 41.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1168.034881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.034881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.730066 (E_RNA) where: Base-Base interactions energy: -831.138 where: short stacking energy: -340.943 Base-Backbone interact. energy: -1.192 local terms energy: -388.399716 where: bonds (distance) C4'-P energy: -78.013 bonds (distance) P-C4' energy: -72.670 flat angles C4'-P-C4' energy: -85.799 flat angles P-C4'-P energy: -55.638 tors. eta vs tors. theta energy: -96.279 Dist. restrs. and SS energy: 52.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1066.973853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.973853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.003657 (E_RNA) where: Base-Base interactions energy: -770.996 where: short stacking energy: -295.249 Base-Backbone interact. energy: 2.070 local terms energy: -345.077894 where: bonds (distance) C4'-P energy: -71.541 bonds (distance) P-C4' energy: -71.495 flat angles C4'-P-C4' energy: -63.244 flat angles P-C4'-P energy: -48.473 tors. eta vs tors. theta energy: -90.325 Dist. restrs. and SS energy: 47.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -973.341094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.341094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.871928 (E_RNA) where: Base-Base interactions energy: -687.876 where: short stacking energy: -283.723 Base-Backbone interact. energy: -2.327 local terms energy: -337.668620 where: bonds (distance) C4'-P energy: -64.801 bonds (distance) P-C4' energy: -77.946 flat angles C4'-P-C4' energy: -70.317 flat angles P-C4'-P energy: -51.158 tors. eta vs tors. theta energy: -73.447 Dist. restrs. and SS energy: 54.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1516.746150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.746150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.210075 (E_RNA) where: Base-Base interactions energy: -1056.639 where: short stacking energy: -452.751 Base-Backbone interact. energy: -1.807 local terms energy: -503.764322 where: bonds (distance) C4'-P energy: -79.942 bonds (distance) P-C4' energy: -99.323 flat angles C4'-P-C4' energy: -112.347 flat angles P-C4'-P energy: -69.791 tors. eta vs tors. theta energy: -142.362 Dist. restrs. and SS energy: 45.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1473.751176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.751176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.757818 (E_RNA) where: Base-Base interactions energy: -1042.328 where: short stacking energy: -447.396 Base-Backbone interact. energy: -0.502 local terms energy: -480.927247 where: bonds (distance) C4'-P energy: -90.370 bonds (distance) P-C4' energy: -90.449 flat angles C4'-P-C4' energy: -101.120 flat angles P-C4'-P energy: -70.237 tors. eta vs tors. theta energy: -128.751 Dist. restrs. and SS energy: 50.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1406.661170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.661170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.241780 (E_RNA) where: Base-Base interactions energy: -962.904 where: short stacking energy: -430.643 Base-Backbone interact. energy: -2.685 local terms energy: -479.653360 where: bonds (distance) C4'-P energy: -80.594 bonds (distance) P-C4' energy: -88.353 flat angles C4'-P-C4' energy: -100.080 flat angles P-C4'-P energy: -75.978 tors. eta vs tors. theta energy: -134.648 Dist. restrs. and SS energy: 38.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1397.220128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.220128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.725888 (E_RNA) where: Base-Base interactions energy: -1005.743 where: short stacking energy: -425.004 Base-Backbone interact. energy: -2.777 local terms energy: -435.206052 where: bonds (distance) C4'-P energy: -80.616 bonds (distance) P-C4' energy: -79.369 flat angles C4'-P-C4' energy: -97.128 flat angles P-C4'-P energy: -51.046 tors. eta vs tors. theta energy: -127.047 Dist. restrs. and SS energy: 46.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1329.065600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.065600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.646334 (E_RNA) where: Base-Base interactions energy: -921.176 where: short stacking energy: -382.913 Base-Backbone interact. energy: -0.983 local terms energy: -449.487660 where: bonds (distance) C4'-P energy: -78.073 bonds (distance) P-C4' energy: -85.197 flat angles C4'-P-C4' energy: -101.918 flat angles P-C4'-P energy: -63.717 tors. eta vs tors. theta energy: -120.583 Dist. restrs. and SS energy: 42.581 (S_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: 87 Temperature: 1.150000 Total energy: -1270.110858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.110858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.062134 (E_RNA) where: Base-Base interactions energy: -894.090 where: short stacking energy: -387.264 Base-Backbone interact. energy: -1.809 local terms energy: -418.163279 where: bonds (distance) C4'-P energy: -76.297 bonds (distance) P-C4' energy: -77.187 flat angles C4'-P-C4' energy: -92.129 flat angles P-C4'-P energy: -58.306 tors. eta vs tors. theta energy: -114.244 Dist. restrs. and SS energy: 43.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1277.120236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.120236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.105994 (E_RNA) where: Base-Base interactions energy: -916.926 where: short stacking energy: -377.854 Base-Backbone interact. energy: -1.110 local terms energy: -403.069533 where: bonds (distance) C4'-P energy: -72.036 bonds (distance) P-C4' energy: -61.112 flat angles C4'-P-C4' energy: -94.093 flat angles P-C4'-P energy: -58.040 tors. eta vs tors. theta energy: -117.789 Dist. restrs. and SS energy: 43.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1164.795288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.795288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.981236 (E_RNA) where: Base-Base interactions energy: -840.773 where: short stacking energy: -335.124 Base-Backbone interact. energy: 8.380 local terms energy: -386.588394 where: bonds (distance) C4'-P energy: -68.458 bonds (distance) P-C4' energy: -66.357 flat angles C4'-P-C4' energy: -95.673 flat angles P-C4'-P energy: -52.588 tors. eta vs tors. theta energy: -103.513 Dist. restrs. and SS energy: 54.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1115.640075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.640075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.858477 (E_RNA) where: Base-Base interactions energy: -795.183 where: short stacking energy: -315.816 Base-Backbone interact. energy: -0.580 local terms energy: -362.095710 where: bonds (distance) C4'-P energy: -62.116 bonds (distance) P-C4' energy: -73.778 flat angles C4'-P-C4' energy: -74.727 flat angles P-C4'-P energy: -53.434 tors. eta vs tors. theta energy: -98.040 Dist. restrs. and SS energy: 42.218 (S_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: 87 Temperature: 1.350000 Total energy: -956.179228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.179228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.694588 (E_RNA) where: Base-Base interactions energy: -700.666 where: short stacking energy: -286.800 Base-Backbone interact. energy: -1.951 local terms energy: -304.077792 where: bonds (distance) C4'-P energy: -76.561 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -69.549 flat angles P-C4'-P energy: -40.456 tors. eta vs tors. theta energy: -66.729 Dist. restrs. and SS energy: 50.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1503.355795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.355795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.844311 (E_RNA) where: Base-Base interactions energy: -1046.403 where: short stacking energy: -446.788 Base-Backbone interact. energy: -1.029 local terms energy: -502.412150 where: bonds (distance) C4'-P energy: -94.279 bonds (distance) P-C4' energy: -99.250 flat angles C4'-P-C4' energy: -98.823 flat angles P-C4'-P energy: -79.642 tors. eta vs tors. theta energy: -130.418 Dist. restrs. and SS energy: 46.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1485.275999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.275999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.192939 (E_RNA) where: Base-Base interactions energy: -1020.366 where: short stacking energy: -444.020 Base-Backbone interact. energy: -1.278 local terms energy: -509.548637 where: bonds (distance) C4'-P energy: -88.504 bonds (distance) P-C4' energy: -95.159 flat angles C4'-P-C4' energy: -108.951 flat angles P-C4'-P energy: -83.895 tors. eta vs tors. theta energy: -133.040 Dist. restrs. and SS energy: 45.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1441.297932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.297932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.342189 (E_RNA) where: Base-Base interactions energy: -1037.388 where: short stacking energy: -431.178 Base-Backbone interact. energy: -0.517 local terms energy: -448.437310 where: bonds (distance) C4'-P energy: -76.059 bonds (distance) P-C4' energy: -77.417 flat angles C4'-P-C4' energy: -92.685 flat angles P-C4'-P energy: -70.538 tors. eta vs tors. theta energy: -131.738 Dist. restrs. and SS energy: 45.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1390.847327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.847327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.091183 (E_RNA) where: Base-Base interactions energy: -969.178 where: short stacking energy: -420.042 Base-Backbone interact. energy: -1.086 local terms energy: -461.827123 where: bonds (distance) C4'-P energy: -70.526 bonds (distance) P-C4' energy: -86.909 flat angles C4'-P-C4' energy: -99.484 flat angles P-C4'-P energy: -70.143 tors. eta vs tors. theta energy: -134.766 Dist. restrs. and SS energy: 41.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1318.138459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.138459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.846401 (E_RNA) where: Base-Base interactions energy: -905.868 where: short stacking energy: -395.569 Base-Backbone interact. energy: -1.791 local terms energy: -453.187454 where: bonds (distance) C4'-P energy: -77.732 bonds (distance) P-C4' energy: -76.101 flat angles C4'-P-C4' energy: -97.521 flat angles P-C4'-P energy: -74.453 tors. eta vs tors. theta energy: -127.380 Dist. restrs. and SS energy: 42.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1304.620318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.620318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.880267 (E_RNA) where: Base-Base interactions energy: -919.904 where: short stacking energy: -382.339 Base-Backbone interact. energy: 0.547 local terms energy: -432.523484 where: bonds (distance) C4'-P energy: -77.178 bonds (distance) P-C4' energy: -84.631 flat angles C4'-P-C4' energy: -91.721 flat angles P-C4'-P energy: -57.464 tors. eta vs tors. theta energy: -121.529 Dist. restrs. and SS energy: 47.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1269.814185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.814185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.141131 (E_RNA) where: Base-Base interactions energy: -891.008 where: short stacking energy: -396.320 Base-Backbone interact. energy: 0.926 local terms energy: -425.059513 where: bonds (distance) C4'-P energy: -80.342 bonds (distance) P-C4' energy: -72.433 flat angles C4'-P-C4' energy: -91.339 flat angles P-C4'-P energy: -65.561 tors. eta vs tors. theta energy: -115.385 Dist. restrs. and SS energy: 45.327 (S_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: 88 Temperature: 1.250000 Total energy: -1168.284047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.284047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.049542 (E_RNA) where: Base-Base interactions energy: -864.245 where: short stacking energy: -335.239 Base-Backbone interact. energy: -2.521 local terms energy: -355.283351 where: bonds (distance) C4'-P energy: -76.810 bonds (distance) P-C4' energy: -67.585 flat angles C4'-P-C4' energy: -76.295 flat angles P-C4'-P energy: -45.629 tors. eta vs tors. theta energy: -88.964 Dist. restrs. and SS energy: 53.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1113.757604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.757604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.814692 (E_RNA) where: Base-Base interactions energy: -791.867 where: short stacking energy: -330.287 Base-Backbone interact. energy: -2.001 local terms energy: -360.946777 where: bonds (distance) C4'-P energy: -54.367 bonds (distance) P-C4' energy: -68.214 flat angles C4'-P-C4' energy: -95.376 flat angles P-C4'-P energy: -45.836 tors. eta vs tors. theta energy: -97.154 Dist. restrs. and SS energy: 41.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -910.374986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.374986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.407041 (E_RNA) where: Base-Base interactions energy: -645.343 where: short stacking energy: -253.617 Base-Backbone interact. energy: -0.335 local terms energy: -322.729257 where: bonds (distance) C4'-P energy: -64.902 bonds (distance) P-C4' energy: -84.835 flat angles C4'-P-C4' energy: -64.514 flat angles P-C4'-P energy: -46.192 tors. eta vs tors. theta energy: -62.287 Dist. restrs. and SS energy: 58.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1493.664953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.664953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.065825 (E_RNA) where: Base-Base interactions energy: -1053.893 where: short stacking energy: -444.316 Base-Backbone interact. energy: -1.313 local terms energy: -486.860416 where: bonds (distance) C4'-P energy: -85.285 bonds (distance) P-C4' energy: -100.330 flat angles C4'-P-C4' energy: -107.274 flat angles P-C4'-P energy: -59.909 tors. eta vs tors. theta energy: -134.063 Dist. restrs. and SS energy: 48.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1445.446350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.446350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.127996 (E_RNA) where: Base-Base interactions energy: -999.162 where: short stacking energy: -438.737 Base-Backbone interact. energy: 0.505 local terms energy: -496.470699 where: bonds (distance) C4'-P energy: -91.415 bonds (distance) P-C4' energy: -93.534 flat angles C4'-P-C4' energy: -103.229 flat angles P-C4'-P energy: -76.911 tors. eta vs tors. theta energy: -131.382 Dist. restrs. and SS energy: 49.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1417.110258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.110258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.889740 (E_RNA) where: Base-Base interactions energy: -978.548 where: short stacking energy: -422.774 Base-Backbone interact. energy: -2.415 local terms energy: -484.927520 where: bonds (distance) C4'-P energy: -77.818 bonds (distance) P-C4' energy: -98.914 flat angles C4'-P-C4' energy: -115.168 flat angles P-C4'-P energy: -65.433 tors. eta vs tors. theta energy: -127.594 Dist. restrs. and SS energy: 48.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1381.344050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.344050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.055752 (E_RNA) where: Base-Base interactions energy: -991.683 where: short stacking energy: -433.469 Base-Backbone interact. energy: -1.334 local terms energy: -434.038761 where: bonds (distance) C4'-P energy: -74.709 bonds (distance) P-C4' energy: -80.662 flat angles C4'-P-C4' energy: -83.679 flat angles P-C4'-P energy: -67.057 tors. eta vs tors. theta energy: -127.931 Dist. restrs. and SS energy: 45.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1371.401532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.401532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.241049 (E_RNA) where: Base-Base interactions energy: -937.540 where: short stacking energy: -398.783 Base-Backbone interact. energy: 1.610 local terms energy: -474.311082 where: bonds (distance) C4'-P energy: -90.484 bonds (distance) P-C4' energy: -89.898 flat angles C4'-P-C4' energy: -99.446 flat angles P-C4'-P energy: -69.061 tors. eta vs tors. theta energy: -125.422 Dist. restrs. and SS energy: 38.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1301.541930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.541930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.473006 (E_RNA) where: Base-Base interactions energy: -912.417 where: short stacking energy: -376.138 Base-Backbone interact. energy: -1.430 local terms energy: -433.626050 where: bonds (distance) C4'-P energy: -84.229 bonds (distance) P-C4' energy: -89.160 flat angles C4'-P-C4' energy: -94.860 flat angles P-C4'-P energy: -50.139 tors. eta vs tors. theta energy: -115.238 Dist. restrs. and SS energy: 45.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1274.663621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.663621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.735624 (E_RNA) where: Base-Base interactions energy: -879.097 where: short stacking energy: -372.381 Base-Backbone interact. energy: -3.190 local terms energy: -438.448730 where: bonds (distance) C4'-P energy: -80.187 bonds (distance) P-C4' energy: -82.571 flat angles C4'-P-C4' energy: -93.614 flat angles P-C4'-P energy: -64.066 tors. eta vs tors. theta energy: -118.012 Dist. restrs. and SS energy: 46.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1214.045352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.045352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.474468 (E_RNA) where: Base-Base interactions energy: -849.930 where: short stacking energy: -363.998 Base-Backbone interact. energy: -0.967 local terms energy: -415.577260 where: bonds (distance) C4'-P energy: -73.305 bonds (distance) P-C4' energy: -77.882 flat angles C4'-P-C4' energy: -92.448 flat angles P-C4'-P energy: -68.858 tors. eta vs tors. theta energy: -103.084 Dist. restrs. and SS energy: 52.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1104.803959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.803959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.597985 (E_RNA) where: Base-Base interactions energy: -769.298 where: short stacking energy: -319.419 Base-Backbone interact. energy: -0.007 local terms energy: -381.292943 where: bonds (distance) C4'-P energy: -68.027 bonds (distance) P-C4' energy: -80.392 flat angles C4'-P-C4' energy: -75.114 flat angles P-C4'-P energy: -61.839 tors. eta vs tors. theta energy: -95.921 Dist. restrs. and SS energy: 45.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -888.673118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.673118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.671823 (E_RNA) where: Base-Base interactions energy: -627.251 where: short stacking energy: -262.718 Base-Backbone interact. energy: 0.699 local terms energy: -308.119453 where: bonds (distance) C4'-P energy: -67.339 bonds (distance) P-C4' energy: -78.570 flat angles C4'-P-C4' energy: -56.022 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -71.044 Dist. restrs. and SS energy: 45.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1507.902709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.902709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.582936 (E_RNA) where: Base-Base interactions energy: -1039.049 where: short stacking energy: -458.901 Base-Backbone interact. energy: -1.397 local terms energy: -511.136621 where: bonds (distance) C4'-P energy: -100.401 bonds (distance) P-C4' energy: -97.355 flat angles C4'-P-C4' energy: -109.112 flat angles P-C4'-P energy: -66.308 tors. eta vs tors. theta energy: -137.960 Dist. restrs. and SS energy: 43.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1455.031428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.031428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.833558 (E_RNA) where: Base-Base interactions energy: -1009.855 where: short stacking energy: -435.597 Base-Backbone interact. energy: 0.252 local terms energy: -491.230213 where: bonds (distance) C4'-P energy: -100.415 bonds (distance) P-C4' energy: -90.147 flat angles C4'-P-C4' energy: -100.046 flat angles P-C4'-P energy: -65.393 tors. eta vs tors. theta energy: -135.229 Dist. restrs. and SS energy: 45.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1409.162985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.162985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.780662 (E_RNA) where: Base-Base interactions energy: -992.982 where: short stacking energy: -426.606 Base-Backbone interact. energy: -1.657 local terms energy: -462.141335 where: bonds (distance) C4'-P energy: -93.038 bonds (distance) P-C4' energy: -80.117 flat angles C4'-P-C4' energy: -98.414 flat angles P-C4'-P energy: -64.958 tors. eta vs tors. theta energy: -125.614 Dist. restrs. and SS energy: 47.618 (S_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: 90 Temperature: 1.050000 Total energy: -1402.090961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.090961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.469158 (E_RNA) where: Base-Base interactions energy: -992.831 where: short stacking energy: -409.405 Base-Backbone interact. energy: 0.379 local terms energy: -454.017787 where: bonds (distance) C4'-P energy: -84.744 bonds (distance) P-C4' energy: -81.243 flat angles C4'-P-C4' energy: -92.836 flat angles P-C4'-P energy: -65.371 tors. eta vs tors. theta energy: -129.824 Dist. restrs. and SS energy: 44.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1357.536644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.536644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.193300 (E_RNA) where: Base-Base interactions energy: -952.315 where: short stacking energy: -400.634 Base-Backbone interact. energy: -1.178 local terms energy: -448.700413 where: bonds (distance) C4'-P energy: -83.305 bonds (distance) P-C4' energy: -84.913 flat angles C4'-P-C4' energy: -90.143 flat angles P-C4'-P energy: -67.764 tors. eta vs tors. theta energy: -122.577 Dist. restrs. and SS energy: 44.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1297.810231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.810231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.368895 (E_RNA) where: Base-Base interactions energy: -915.845 where: short stacking energy: -391.915 Base-Backbone interact. energy: -1.264 local terms energy: -425.259182 where: bonds (distance) C4'-P energy: -76.571 bonds (distance) P-C4' energy: -71.520 flat angles C4'-P-C4' energy: -94.624 flat angles P-C4'-P energy: -58.544 tors. eta vs tors. theta energy: -123.999 Dist. restrs. and SS energy: 44.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1254.724618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.724618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.740746 (E_RNA) where: Base-Base interactions energy: -886.369 where: short stacking energy: -367.229 Base-Backbone interact. energy: -1.082 local terms energy: -408.289769 where: bonds (distance) C4'-P energy: -74.068 bonds (distance) P-C4' energy: -78.908 flat angles C4'-P-C4' energy: -100.341 flat angles P-C4'-P energy: -41.850 tors. eta vs tors. theta energy: -113.122 Dist. restrs. and SS energy: 41.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1207.014042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.014042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.508610 (E_RNA) where: Base-Base interactions energy: -864.782 where: short stacking energy: -340.940 Base-Backbone interact. energy: -2.088 local terms energy: -391.638189 where: bonds (distance) C4'-P energy: -73.681 bonds (distance) P-C4' energy: -75.085 flat angles C4'-P-C4' energy: -82.212 flat angles P-C4'-P energy: -60.349 tors. eta vs tors. theta energy: -100.312 Dist. restrs. and SS energy: 51.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1094.263585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.263585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.874170 (E_RNA) where: Base-Base interactions energy: -781.378 where: short stacking energy: -334.210 Base-Backbone interact. energy: 0.061 local terms energy: -355.556817 where: bonds (distance) C4'-P energy: -56.502 bonds (distance) P-C4' energy: -73.255 flat angles C4'-P-C4' energy: -77.259 flat angles P-C4'-P energy: -47.407 tors. eta vs tors. theta energy: -101.134 Dist. restrs. and SS energy: 42.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -941.431969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.431969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.303742 (E_RNA) where: Base-Base interactions energy: -655.784 where: short stacking energy: -264.564 Base-Backbone interact. energy: -1.638 local terms energy: -340.881825 where: bonds (distance) C4'-P energy: -68.371 bonds (distance) P-C4' energy: -72.947 flat angles C4'-P-C4' energy: -81.339 flat angles P-C4'-P energy: -47.739 tors. eta vs tors. theta energy: -70.485 Dist. restrs. and SS energy: 56.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1510.403192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.403192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.922661 (E_RNA) where: Base-Base interactions energy: -1041.147 where: short stacking energy: -442.094 Base-Backbone interact. energy: -2.270 local terms energy: -511.505743 where: bonds (distance) C4'-P energy: -99.323 bonds (distance) P-C4' energy: -98.152 flat angles C4'-P-C4' energy: -108.009 flat angles P-C4'-P energy: -70.598 tors. eta vs tors. theta energy: -135.424 Dist. restrs. and SS energy: 44.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1454.104257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.104257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.661463 (E_RNA) where: Base-Base interactions energy: -1006.794 where: short stacking energy: -438.327 Base-Backbone interact. energy: -3.183 local terms energy: -489.684911 where: bonds (distance) C4'-P energy: -88.299 bonds (distance) P-C4' energy: -86.139 flat angles C4'-P-C4' energy: -97.927 flat angles P-C4'-P energy: -76.878 tors. eta vs tors. theta energy: -140.442 Dist. restrs. and SS energy: 45.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1422.162896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.162896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.324702 (E_RNA) where: Base-Base interactions energy: -995.375 where: short stacking energy: -423.023 Base-Backbone interact. energy: -1.974 local terms energy: -464.976087 where: bonds (distance) C4'-P energy: -75.434 bonds (distance) P-C4' energy: -87.919 flat angles C4'-P-C4' energy: -97.795 flat angles P-C4'-P energy: -70.359 tors. eta vs tors. theta energy: -133.469 Dist. restrs. and SS energy: 40.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1376.275168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.275168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.512086 (E_RNA) where: Base-Base interactions energy: -961.252 where: short stacking energy: -385.206 Base-Backbone interact. energy: 1.057 local terms energy: -457.317778 where: bonds (distance) C4'-P energy: -92.033 bonds (distance) P-C4' energy: -81.540 flat angles C4'-P-C4' energy: -87.274 flat angles P-C4'-P energy: -69.499 tors. eta vs tors. theta energy: -126.972 Dist. restrs. and SS energy: 41.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1349.901303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.901303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.737175 (E_RNA) where: Base-Base interactions energy: -960.998 where: short stacking energy: -421.082 Base-Backbone interact. energy: 8.408 local terms energy: -444.146890 where: bonds (distance) C4'-P energy: -68.126 bonds (distance) P-C4' energy: -88.765 flat angles C4'-P-C4' energy: -100.459 flat angles P-C4'-P energy: -56.146 tors. eta vs tors. theta energy: -130.651 Dist. restrs. and SS energy: 46.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1308.911231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.911231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.169781 (E_RNA) where: Base-Base interactions energy: -919.189 where: short stacking energy: -389.860 Base-Backbone interact. energy: -1.301 local terms energy: -434.680449 where: bonds (distance) C4'-P energy: -83.282 bonds (distance) P-C4' energy: -85.928 flat angles C4'-P-C4' energy: -87.191 flat angles P-C4'-P energy: -61.625 tors. eta vs tors. theta energy: -116.655 Dist. restrs. and SS energy: 46.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1244.096916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.096916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.359525 (E_RNA) where: Base-Base interactions energy: -881.799 where: short stacking energy: -372.683 Base-Backbone interact. energy: -2.675 local terms energy: -401.886190 where: bonds (distance) C4'-P energy: -76.590 bonds (distance) P-C4' energy: -79.329 flat angles C4'-P-C4' energy: -77.111 flat angles P-C4'-P energy: -53.848 tors. eta vs tors. theta energy: -115.007 Dist. restrs. and SS energy: 42.263 (S_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: 91 Temperature: 1.250000 Total energy: -1227.395176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.395176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.825886 (E_RNA) where: Base-Base interactions energy: -880.237 where: short stacking energy: -366.145 Base-Backbone interact. energy: -1.042 local terms energy: -397.546051 where: bonds (distance) C4'-P energy: -78.894 bonds (distance) P-C4' energy: -76.791 flat angles C4'-P-C4' energy: -82.207 flat angles P-C4'-P energy: -61.563 tors. eta vs tors. theta energy: -98.091 Dist. restrs. and SS energy: 51.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1068.558271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.558271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.769007 (E_RNA) where: Base-Base interactions energy: -763.564 where: short stacking energy: -319.231 Base-Backbone interact. energy: -0.400 local terms energy: -344.804616 where: bonds (distance) C4'-P energy: -77.918 bonds (distance) P-C4' energy: -68.521 flat angles C4'-P-C4' energy: -66.536 flat angles P-C4'-P energy: -44.763 tors. eta vs tors. theta energy: -87.068 Dist. restrs. and SS energy: 40.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -891.840886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.840886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.381754 (E_RNA) where: Base-Base interactions energy: -636.087 where: short stacking energy: -271.202 Base-Backbone interact. energy: -4.251 local terms energy: -302.043172 where: bonds (distance) C4'-P energy: -62.072 bonds (distance) P-C4' energy: -55.686 flat angles C4'-P-C4' energy: -66.219 flat angles P-C4'-P energy: -56.211 tors. eta vs tors. theta energy: -61.856 Dist. restrs. and SS energy: 50.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1516.674444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.674444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.158470 (E_RNA) where: Base-Base interactions energy: -1061.808 where: short stacking energy: -447.263 Base-Backbone interact. energy: -3.984 local terms energy: -496.366440 where: bonds (distance) C4'-P energy: -89.473 bonds (distance) P-C4' energy: -87.310 flat angles C4'-P-C4' energy: -101.723 flat angles P-C4'-P energy: -76.238 tors. eta vs tors. theta energy: -141.623 Dist. restrs. and SS energy: 45.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1453.908129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.908129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.985160 (E_RNA) where: Base-Base interactions energy: -1033.213 where: short stacking energy: -454.618 Base-Backbone interact. energy: -2.095 local terms energy: -467.676552 where: bonds (distance) C4'-P energy: -89.320 bonds (distance) P-C4' energy: -72.644 flat angles C4'-P-C4' energy: -103.901 flat angles P-C4'-P energy: -60.976 tors. eta vs tors. theta energy: -140.835 Dist. restrs. and SS energy: 49.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1414.747410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.747410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.966299 (E_RNA) where: Base-Base interactions energy: -987.098 where: short stacking energy: -408.063 Base-Backbone interact. energy: -1.716 local terms energy: -468.152852 where: bonds (distance) C4'-P energy: -91.123 bonds (distance) P-C4' energy: -85.258 flat angles C4'-P-C4' energy: -100.273 flat angles P-C4'-P energy: -66.835 tors. eta vs tors. theta energy: -124.664 Dist. restrs. and SS energy: 42.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1383.615397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.615397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.184643 (E_RNA) where: Base-Base interactions energy: -989.746 where: short stacking energy: -420.262 Base-Backbone interact. energy: 0.905 local terms energy: -437.343258 where: bonds (distance) C4'-P energy: -69.242 bonds (distance) P-C4' energy: -85.625 flat angles C4'-P-C4' energy: -99.158 flat angles P-C4'-P energy: -55.076 tors. eta vs tors. theta energy: -128.243 Dist. restrs. and SS energy: 42.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1338.056212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.056212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.542631 (E_RNA) where: Base-Base interactions energy: -953.365 where: short stacking energy: -406.338 Base-Backbone interact. energy: -1.281 local terms energy: -424.896388 where: bonds (distance) C4'-P energy: -87.677 bonds (distance) P-C4' energy: -73.798 flat angles C4'-P-C4' energy: -81.862 flat angles P-C4'-P energy: -63.451 tors. eta vs tors. theta energy: -118.108 Dist. restrs. and SS energy: 41.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1315.999869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.999869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.195402 (E_RNA) where: Base-Base interactions energy: -934.678 where: short stacking energy: -394.547 Base-Backbone interact. energy: -2.832 local terms energy: -427.685139 where: bonds (distance) C4'-P energy: -74.995 bonds (distance) P-C4' energy: -92.455 flat angles C4'-P-C4' energy: -94.404 flat angles P-C4'-P energy: -61.144 tors. eta vs tors. theta energy: -104.687 Dist. restrs. and SS energy: 49.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1263.640409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.640409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.734591 (E_RNA) where: Base-Base interactions energy: -901.691 where: short stacking energy: -386.571 Base-Backbone interact. energy: 0.767 local terms energy: -403.810593 where: bonds (distance) C4'-P energy: -71.533 bonds (distance) P-C4' energy: -72.572 flat angles C4'-P-C4' energy: -93.680 flat angles P-C4'-P energy: -52.025 tors. eta vs tors. theta energy: -114.001 Dist. restrs. and SS energy: 41.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1202.395731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.395731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.922687 (E_RNA) where: Base-Base interactions energy: -852.172 where: short stacking energy: -343.722 Base-Backbone interact. energy: -2.808 local terms energy: -395.942382 where: bonds (distance) C4'-P energy: -73.616 bonds (distance) P-C4' energy: -70.423 flat angles C4'-P-C4' energy: -74.506 flat angles P-C4'-P energy: -61.546 tors. eta vs tors. theta energy: -115.851 Dist. restrs. and SS energy: 48.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1104.673894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.673894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.376840 (E_RNA) where: Base-Base interactions energy: -796.310 where: short stacking energy: -318.508 Base-Backbone interact. energy: -0.497 local terms energy: -354.569592 where: bonds (distance) C4'-P energy: -63.684 bonds (distance) P-C4' energy: -63.561 flat angles C4'-P-C4' energy: -80.313 flat angles P-C4'-P energy: -53.683 tors. eta vs tors. theta energy: -93.328 Dist. restrs. and SS energy: 46.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -879.023342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.023342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.904070 (E_RNA) where: Base-Base interactions energy: -625.657 where: short stacking energy: -264.745 Base-Backbone interact. energy: 0.100 local terms energy: -311.346881 where: bonds (distance) C4'-P energy: -66.125 bonds (distance) P-C4' energy: -68.484 flat angles C4'-P-C4' energy: -62.278 flat angles P-C4'-P energy: -43.811 tors. eta vs tors. theta energy: -70.648 Dist. restrs. and SS energy: 57.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1505.505284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.505284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.679839 (E_RNA) where: Base-Base interactions energy: -1064.147 where: short stacking energy: -456.376 Base-Backbone interact. energy: -0.184 local terms energy: -488.348639 where: bonds (distance) C4'-P energy: -86.472 bonds (distance) P-C4' energy: -99.316 flat angles C4'-P-C4' energy: -104.093 flat angles P-C4'-P energy: -65.755 tors. eta vs tors. theta energy: -132.712 Dist. restrs. and SS energy: 47.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1476.013020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.013020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.099485 (E_RNA) where: Base-Base interactions energy: -1020.748 where: short stacking energy: -450.097 Base-Backbone interact. energy: -0.007 local terms energy: -499.343937 where: bonds (distance) C4'-P energy: -83.181 bonds (distance) P-C4' energy: -93.722 flat angles C4'-P-C4' energy: -110.082 flat angles P-C4'-P energy: -75.591 tors. eta vs tors. theta energy: -136.768 Dist. restrs. and SS energy: 44.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1409.482926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.482926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.441074 (E_RNA) where: Base-Base interactions energy: -963.499 where: short stacking energy: -412.998 Base-Backbone interact. energy: -0.097 local terms energy: -488.845035 where: bonds (distance) C4'-P energy: -93.614 bonds (distance) P-C4' energy: -95.104 flat angles C4'-P-C4' energy: -105.420 flat angles P-C4'-P energy: -68.636 tors. eta vs tors. theta energy: -126.070 Dist. restrs. and SS energy: 42.958 (S_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: 93 Temperature: 1.050000 Total energy: -1389.200147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.200147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.071555 (E_RNA) where: Base-Base interactions energy: -990.679 where: short stacking energy: -424.278 Base-Backbone interact. energy: -1.942 local terms energy: -445.450026 where: bonds (distance) C4'-P energy: -73.892 bonds (distance) P-C4' energy: -92.519 flat angles C4'-P-C4' energy: -93.780 flat angles P-C4'-P energy: -58.442 tors. eta vs tors. theta energy: -126.817 Dist. restrs. and SS energy: 48.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1340.659661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.659661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.112132 (E_RNA) where: Base-Base interactions energy: -937.293 where: short stacking energy: -394.145 Base-Backbone interact. energy: -2.955 local terms energy: -445.864420 where: bonds (distance) C4'-P energy: -95.868 bonds (distance) P-C4' energy: -81.108 flat angles C4'-P-C4' energy: -95.048 flat angles P-C4'-P energy: -70.263 tors. eta vs tors. theta energy: -103.577 Dist. restrs. and SS energy: 45.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1330.620612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.620612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.960253 (E_RNA) where: Base-Base interactions energy: -923.454 where: short stacking energy: -377.064 Base-Backbone interact. energy: -0.449 local terms energy: -452.057492 where: bonds (distance) C4'-P energy: -91.517 bonds (distance) P-C4' energy: -84.986 flat angles C4'-P-C4' energy: -99.942 flat angles P-C4'-P energy: -53.249 tors. eta vs tors. theta energy: -122.364 Dist. restrs. and SS energy: 45.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1219.597533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.597533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.591465 (E_RNA) where: Base-Base interactions energy: -846.178 where: short stacking energy: -356.775 Base-Backbone interact. energy: -3.150 local terms energy: -411.263157 where: bonds (distance) C4'-P energy: -77.259 bonds (distance) P-C4' energy: -75.742 flat angles C4'-P-C4' energy: -88.009 flat angles P-C4'-P energy: -58.814 tors. eta vs tors. theta energy: -111.440 Dist. restrs. and SS energy: 40.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1193.340327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.340327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.007040 (E_RNA) where: Base-Base interactions energy: -840.688 where: short stacking energy: -335.385 Base-Backbone interact. energy: -2.114 local terms energy: -406.205206 where: bonds (distance) C4'-P energy: -85.023 bonds (distance) P-C4' energy: -75.670 flat angles C4'-P-C4' energy: -87.294 flat angles P-C4'-P energy: -57.318 tors. eta vs tors. theta energy: -100.901 Dist. restrs. and SS energy: 55.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1145.788381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.788381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.198370 (E_RNA) where: Base-Base interactions energy: -822.220 where: short stacking energy: -334.948 Base-Backbone interact. energy: 2.236 local terms energy: -374.214719 where: bonds (distance) C4'-P energy: -74.285 bonds (distance) P-C4' energy: -62.551 flat angles C4'-P-C4' energy: -86.229 flat angles P-C4'-P energy: -59.627 tors. eta vs tors. theta energy: -91.523 Dist. restrs. and SS energy: 48.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -809.165401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.165401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.409101 (E_RNA) where: Base-Base interactions energy: -564.636 where: short stacking energy: -254.627 Base-Backbone interact. energy: -1.491 local terms energy: -302.281313 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -70.111 flat angles C4'-P-C4' energy: -71.644 flat angles P-C4'-P energy: -41.427 tors. eta vs tors. theta energy: -71.814 Dist. restrs. and SS energy: 59.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1492.858422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.858422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.662222 (E_RNA) where: Base-Base interactions energy: -1054.171 where: short stacking energy: -453.133 Base-Backbone interact. energy: 2.462 local terms energy: -491.953137 where: bonds (distance) C4'-P energy: -85.185 bonds (distance) P-C4' energy: -94.123 flat angles C4'-P-C4' energy: -103.556 flat angles P-C4'-P energy: -71.406 tors. eta vs tors. theta energy: -137.683 Dist. restrs. and SS energy: 50.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1445.574734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.574734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.391062 (E_RNA) where: Base-Base interactions energy: -1007.025 where: short stacking energy: -436.907 Base-Backbone interact. energy: -1.378 local terms energy: -482.987291 where: bonds (distance) C4'-P energy: -89.843 bonds (distance) P-C4' energy: -82.840 flat angles C4'-P-C4' energy: -108.106 flat angles P-C4'-P energy: -71.226 tors. eta vs tors. theta energy: -130.972 Dist. restrs. and SS energy: 45.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1408.119354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.119354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.383984 (E_RNA) where: Base-Base interactions energy: -996.362 where: short stacking energy: -425.671 Base-Backbone interact. energy: -3.348 local terms energy: -455.673496 where: bonds (distance) C4'-P energy: -82.761 bonds (distance) P-C4' energy: -96.120 flat angles C4'-P-C4' energy: -83.910 flat angles P-C4'-P energy: -68.093 tors. eta vs tors. theta energy: -124.791 Dist. restrs. and SS energy: 47.265 (S_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: 94 Temperature: 1.050000 Total energy: -1377.353555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.353555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.186726 (E_RNA) where: Base-Base interactions energy: -953.082 where: short stacking energy: -418.215 Base-Backbone interact. energy: -2.176 local terms energy: -468.928270 where: bonds (distance) C4'-P energy: -86.542 bonds (distance) P-C4' energy: -80.018 flat angles C4'-P-C4' energy: -104.926 flat angles P-C4'-P energy: -64.801 tors. eta vs tors. theta energy: -132.641 Dist. restrs. and SS energy: 46.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1349.937906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.937906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.373995 (E_RNA) where: Base-Base interactions energy: -950.777 where: short stacking energy: -391.738 Base-Backbone interact. energy: -0.533 local terms energy: -440.063853 where: bonds (distance) C4'-P energy: -78.300 bonds (distance) P-C4' energy: -74.538 flat angles C4'-P-C4' energy: -100.580 flat angles P-C4'-P energy: -60.480 tors. eta vs tors. theta energy: -126.166 Dist. restrs. and SS energy: 41.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1323.549152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.549152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.857324 (E_RNA) where: Base-Base interactions energy: -939.012 where: short stacking energy: -400.546 Base-Backbone interact. energy: 0.797 local terms energy: -430.642463 where: bonds (distance) C4'-P energy: -76.267 bonds (distance) P-C4' energy: -86.587 flat angles C4'-P-C4' energy: -83.256 flat angles P-C4'-P energy: -63.948 tors. eta vs tors. theta energy: -120.585 Dist. restrs. and SS energy: 45.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1213.058720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.058720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.246481 (E_RNA) where: Base-Base interactions energy: -867.096 where: short stacking energy: -344.587 Base-Backbone interact. energy: 0.275 local terms energy: -388.426335 where: bonds (distance) C4'-P energy: -67.230 bonds (distance) P-C4' energy: -67.989 flat angles C4'-P-C4' energy: -95.570 flat angles P-C4'-P energy: -50.604 tors. eta vs tors. theta energy: -107.034 Dist. restrs. and SS energy: 42.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1199.724095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.724095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.352859 (E_RNA) where: Base-Base interactions energy: -868.672 where: short stacking energy: -358.020 Base-Backbone interact. energy: -0.307 local terms energy: -380.374029 where: bonds (distance) C4'-P energy: -74.752 bonds (distance) P-C4' energy: -67.768 flat angles C4'-P-C4' energy: -86.053 flat angles P-C4'-P energy: -40.426 tors. eta vs tors. theta energy: -111.374 Dist. restrs. and SS energy: 49.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1143.117255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.117255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.149450 (E_RNA) where: Base-Base interactions energy: -808.354 where: short stacking energy: -318.266 Base-Backbone interact. energy: -0.964 local terms energy: -378.830630 where: bonds (distance) C4'-P energy: -59.097 bonds (distance) P-C4' energy: -82.895 flat angles C4'-P-C4' energy: -77.932 flat angles P-C4'-P energy: -64.157 tors. eta vs tors. theta energy: -94.750 Dist. restrs. and SS energy: 45.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -856.283891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.283891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.535174 (E_RNA) where: Base-Base interactions energy: -584.362 where: short stacking energy: -243.586 Base-Backbone interact. energy: -1.590 local terms energy: -329.583503 where: bonds (distance) C4'-P energy: -71.872 bonds (distance) P-C4' energy: -79.984 flat angles C4'-P-C4' energy: -67.511 flat angles P-C4'-P energy: -39.489 tors. eta vs tors. theta energy: -70.729 Dist. restrs. and SS energy: 59.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1518.475691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.475691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.290026 (E_RNA) where: Base-Base interactions energy: -1065.840 where: short stacking energy: -470.927 Base-Backbone interact. energy: -2.289 local terms energy: -498.161174 where: bonds (distance) C4'-P energy: -74.363 bonds (distance) P-C4' energy: -98.097 flat angles C4'-P-C4' energy: -109.297 flat angles P-C4'-P energy: -77.202 tors. eta vs tors. theta energy: -139.202 Dist. restrs. and SS energy: 47.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1484.479345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.479345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.940103 (E_RNA) where: Base-Base interactions energy: -1037.641 where: short stacking energy: -446.928 Base-Backbone interact. energy: -3.143 local terms energy: -487.156228 where: bonds (distance) C4'-P energy: -81.879 bonds (distance) P-C4' energy: -88.893 flat angles C4'-P-C4' energy: -107.461 flat angles P-C4'-P energy: -66.767 tors. eta vs tors. theta energy: -142.157 Dist. restrs. and SS energy: 43.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1409.868233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.868233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.910416 (E_RNA) where: Base-Base interactions energy: -990.565 where: short stacking energy: -423.921 Base-Backbone interact. energy: -4.185 local terms energy: -455.160231 where: bonds (distance) C4'-P energy: -92.140 bonds (distance) P-C4' energy: -76.166 flat angles C4'-P-C4' energy: -92.394 flat angles P-C4'-P energy: -60.605 tors. eta vs tors. theta energy: -133.855 Dist. restrs. and SS energy: 40.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1364.202936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.202936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.022907 (E_RNA) where: Base-Base interactions energy: -953.104 where: short stacking energy: -400.351 Base-Backbone interact. energy: -0.812 local terms energy: -457.106448 where: bonds (distance) C4'-P energy: -97.805 bonds (distance) P-C4' energy: -79.676 flat angles C4'-P-C4' energy: -90.030 flat angles P-C4'-P energy: -69.252 tors. eta vs tors. theta energy: -120.343 Dist. restrs. and SS energy: 46.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1398.966383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.966383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.385117 (E_RNA) where: Base-Base interactions energy: -975.294 where: short stacking energy: -427.816 Base-Backbone interact. energy: -1.732 local terms energy: -462.359732 where: bonds (distance) C4'-P energy: -87.328 bonds (distance) P-C4' energy: -77.345 flat angles C4'-P-C4' energy: -98.834 flat angles P-C4'-P energy: -64.587 tors. eta vs tors. theta energy: -134.265 Dist. restrs. and SS energy: 40.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1324.255202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.255202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.936300 (E_RNA) where: Base-Base interactions energy: -926.222 where: short stacking energy: -387.255 Base-Backbone interact. energy: 3.766 local terms energy: -447.479326 where: bonds (distance) C4'-P energy: -72.783 bonds (distance) P-C4' energy: -90.136 flat angles C4'-P-C4' energy: -92.753 flat angles P-C4'-P energy: -70.072 tors. eta vs tors. theta energy: -121.735 Dist. restrs. and SS energy: 45.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1242.071824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.071824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.990589 (E_RNA) where: Base-Base interactions energy: -888.907 where: short stacking energy: -371.503 Base-Backbone interact. energy: -0.776 local terms energy: -395.306992 where: bonds (distance) C4'-P energy: -69.261 bonds (distance) P-C4' energy: -71.772 flat angles C4'-P-C4' energy: -88.842 flat angles P-C4'-P energy: -50.741 tors. eta vs tors. theta energy: -114.692 Dist. restrs. and SS energy: 42.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1197.396289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.396289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.636373 (E_RNA) where: Base-Base interactions energy: -856.865 where: short stacking energy: -354.431 Base-Backbone interact. energy: -1.353 local terms energy: -388.417836 where: bonds (distance) C4'-P energy: -79.576 bonds (distance) P-C4' energy: -79.357 flat angles C4'-P-C4' energy: -81.182 flat angles P-C4'-P energy: -52.473 tors. eta vs tors. theta energy: -95.830 Dist. restrs. and SS energy: 49.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1151.250871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.250871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.472300 (E_RNA) where: Base-Base interactions energy: -833.587 where: short stacking energy: -332.223 Base-Backbone interact. energy: -1.889 local terms energy: -360.996122 where: bonds (distance) C4'-P energy: -55.419 bonds (distance) P-C4' energy: -77.885 flat angles C4'-P-C4' energy: -83.690 flat angles P-C4'-P energy: -53.503 tors. eta vs tors. theta energy: -90.500 Dist. restrs. and SS energy: 45.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -839.809611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.809611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.244350 (E_RNA) where: Base-Base interactions energy: -578.593 where: short stacking energy: -228.208 Base-Backbone interact. energy: 1.485 local terms energy: -325.135876 where: bonds (distance) C4'-P energy: -73.358 bonds (distance) P-C4' energy: -71.022 flat angles C4'-P-C4' energy: -70.371 flat angles P-C4'-P energy: -50.915 tors. eta vs tors. theta energy: -59.470 Dist. restrs. and SS energy: 62.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1512.581250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.581250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.731857 (E_RNA) where: Base-Base interactions energy: -1071.238 where: short stacking energy: -467.479 Base-Backbone interact. energy: -0.755 local terms energy: -488.738767 where: bonds (distance) C4'-P energy: -94.047 bonds (distance) P-C4' energy: -82.438 flat angles C4'-P-C4' energy: -96.414 flat angles P-C4'-P energy: -73.564 tors. eta vs tors. theta energy: -142.277 Dist. restrs. and SS energy: 48.151 (S_DIST_RNA) chem. 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: -1465.125380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.125380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.638886 (E_RNA) where: Base-Base interactions energy: -1040.685 where: short stacking energy: -460.099 Base-Backbone interact. energy: 1.864 local terms energy: -472.818206 where: bonds (distance) C4'-P energy: -91.175 bonds (distance) P-C4' energy: -86.241 flat angles C4'-P-C4' energy: -94.026 flat angles P-C4'-P energy: -68.027 tors. eta vs tors. theta energy: -133.350 Dist. restrs. and SS energy: 46.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1432.253023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.253023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.285389 (E_RNA) where: Base-Base interactions energy: -997.133 where: short stacking energy: -428.538 Base-Backbone interact. energy: -0.485 local terms energy: -477.666982 where: bonds (distance) C4'-P energy: -96.782 bonds (distance) P-C4' energy: -88.588 flat angles C4'-P-C4' energy: -98.433 flat angles P-C4'-P energy: -60.690 tors. eta vs tors. theta energy: -133.173 Dist. restrs. and SS energy: 43.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1372.691175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.691175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.474226 (E_RNA) where: Base-Base interactions energy: -969.011 where: short stacking energy: -411.836 Base-Backbone interact. energy: 1.321 local terms energy: -450.784097 where: bonds (distance) C4'-P energy: -85.706 bonds (distance) P-C4' energy: -85.623 flat angles C4'-P-C4' energy: -90.257 flat angles P-C4'-P energy: -66.698 tors. eta vs tors. theta energy: -122.500 Dist. restrs. and SS energy: 45.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1367.724893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.724893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.272286 (E_RNA) where: Base-Base interactions energy: -970.685 where: short stacking energy: -396.892 Base-Backbone interact. energy: -1.320 local terms energy: -444.267724 where: bonds (distance) C4'-P energy: -76.416 bonds (distance) P-C4' energy: -83.108 flat angles C4'-P-C4' energy: -96.396 flat angles P-C4'-P energy: -65.171 tors. eta vs tors. theta energy: -123.176 Dist. restrs. and SS energy: 48.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1349.966563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.966563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.597240 (E_RNA) where: Base-Base interactions energy: -939.926 where: short stacking energy: -391.087 Base-Backbone interact. energy: 2.096 local terms energy: -458.767852 where: bonds (distance) C4'-P energy: -73.531 bonds (distance) P-C4' energy: -80.639 flat angles C4'-P-C4' energy: -102.001 flat angles P-C4'-P energy: -67.144 tors. eta vs tors. theta energy: -135.453 Dist. restrs. and SS energy: 46.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1252.872561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.872561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.312719 (E_RNA) where: Base-Base interactions energy: -912.898 where: short stacking energy: -387.185 Base-Backbone interact. energy: -1.583 local terms energy: -385.832237 where: bonds (distance) C4'-P energy: -81.761 bonds (distance) P-C4' energy: -66.238 flat angles C4'-P-C4' energy: -90.128 flat angles P-C4'-P energy: -41.981 tors. eta vs tors. theta energy: -105.724 Dist. restrs. and SS energy: 47.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1196.020499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.020499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.465025 (E_RNA) where: Base-Base interactions energy: -861.635 where: short stacking energy: -372.364 Base-Backbone interact. energy: -0.954 local terms energy: -381.876528 where: bonds (distance) C4'-P energy: -66.071 bonds (distance) P-C4' energy: -67.650 flat angles C4'-P-C4' energy: -90.418 flat angles P-C4'-P energy: -52.819 tors. eta vs tors. theta energy: -104.918 Dist. restrs. and SS energy: 48.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1141.282720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.282720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.000095 (E_RNA) where: Base-Base interactions energy: -810.446 where: short stacking energy: -343.156 Base-Backbone interact. energy: -0.800 local terms energy: -376.754567 where: bonds (distance) C4'-P energy: -73.504 bonds (distance) P-C4' energy: -63.218 flat angles C4'-P-C4' energy: -80.671 flat angles P-C4'-P energy: -54.594 tors. eta vs tors. theta energy: -104.768 Dist. restrs. and SS energy: 46.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -852.050699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.050699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.352711 (E_RNA) where: Base-Base interactions energy: -608.393 where: short stacking energy: -245.417 Base-Backbone interact. energy: 3.304 local terms energy: -299.263102 where: bonds (distance) C4'-P energy: -58.593 bonds (distance) P-C4' energy: -72.390 flat angles C4'-P-C4' energy: -75.785 flat angles P-C4'-P energy: -41.349 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 52.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1497.541800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.541800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.831515 (E_RNA) where: Base-Base interactions energy: -1051.808 where: short stacking energy: -468.084 Base-Backbone interact. energy: -0.535 local terms energy: -491.488201 where: bonds (distance) C4'-P energy: -87.692 bonds (distance) P-C4' energy: -88.325 flat angles C4'-P-C4' energy: -104.754 flat angles P-C4'-P energy: -70.486 tors. eta vs tors. theta energy: -140.231 Dist. restrs. and SS energy: 46.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1461.041860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.041860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.722316 (E_RNA) where: Base-Base interactions energy: -1022.548 where: short stacking energy: -438.139 Base-Backbone interact. energy: -1.593 local terms energy: -481.581295 where: bonds (distance) C4'-P energy: -84.305 bonds (distance) P-C4' energy: -81.202 flat angles C4'-P-C4' energy: -103.991 flat angles P-C4'-P energy: -76.811 tors. eta vs tors. theta energy: -135.272 Dist. restrs. and SS energy: 44.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1429.970332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.970332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.216085 (E_RNA) where: Base-Base interactions energy: -1010.373 where: short stacking energy: -435.885 Base-Backbone interact. energy: -1.854 local terms energy: -460.988476 where: bonds (distance) C4'-P energy: -84.979 bonds (distance) P-C4' energy: -86.824 flat angles C4'-P-C4' energy: -101.209 flat angles P-C4'-P energy: -54.904 tors. eta vs tors. theta energy: -133.073 Dist. restrs. and SS energy: 43.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1382.847871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.847871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.097220 (E_RNA) where: Base-Base interactions energy: -982.972 where: short stacking energy: -405.673 Base-Backbone interact. energy: -1.445 local terms energy: -444.680871 where: bonds (distance) C4'-P energy: -80.177 bonds (distance) P-C4' energy: -81.581 flat angles C4'-P-C4' energy: -96.034 flat angles P-C4'-P energy: -62.509 tors. eta vs tors. theta energy: -124.380 Dist. restrs. and SS energy: 46.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1380.256075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.256075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.012336 (E_RNA) where: Base-Base interactions energy: -968.830 where: short stacking energy: -402.093 Base-Backbone interact. energy: -2.113 local terms energy: -451.070150 where: bonds (distance) C4'-P energy: -84.399 bonds (distance) P-C4' energy: -83.522 flat angles C4'-P-C4' energy: -85.892 flat angles P-C4'-P energy: -68.808 tors. eta vs tors. theta energy: -128.449 Dist. restrs. and SS energy: 41.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1330.818483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.818483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.242965 (E_RNA) where: Base-Base interactions energy: -921.510 where: short stacking energy: -390.986 Base-Backbone interact. energy: 0.447 local terms energy: -457.180697 where: bonds (distance) C4'-P energy: -83.765 bonds (distance) P-C4' energy: -90.740 flat angles C4'-P-C4' energy: -98.595 flat angles P-C4'-P energy: -65.336 tors. eta vs tors. theta energy: -118.745 Dist. restrs. and SS energy: 47.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1276.634939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.634939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.320616 (E_RNA) where: Base-Base interactions energy: -912.160 where: short stacking energy: -384.926 Base-Backbone interact. energy: -0.532 local terms energy: -413.628067 where: bonds (distance) C4'-P energy: -63.695 bonds (distance) P-C4' energy: -80.117 flat angles C4'-P-C4' energy: -92.232 flat angles P-C4'-P energy: -59.899 tors. eta vs tors. theta energy: -117.685 Dist. restrs. and SS energy: 49.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1209.177748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.177748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.004544 (E_RNA) where: Base-Base interactions energy: -874.060 where: short stacking energy: -369.035 Base-Backbone interact. energy: 0.046 local terms energy: -390.990716 where: bonds (distance) C4'-P energy: -71.570 bonds (distance) P-C4' energy: -66.996 flat angles C4'-P-C4' energy: -83.518 flat angles P-C4'-P energy: -60.942 tors. eta vs tors. theta energy: -107.965 Dist. restrs. and SS energy: 55.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1143.134749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.134749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.889814 (E_RNA) where: Base-Base interactions energy: -802.476 where: short stacking energy: -320.682 Base-Backbone interact. energy: 0.594 local terms energy: -388.007830 where: bonds (distance) C4'-P energy: -75.454 bonds (distance) P-C4' energy: -77.142 flat angles C4'-P-C4' energy: -82.832 flat angles P-C4'-P energy: -53.538 tors. eta vs tors. theta energy: -99.041 Dist. restrs. and SS energy: 46.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -942.753892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.753892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.835660 (E_RNA) where: Base-Base interactions energy: -644.161 where: short stacking energy: -276.759 Base-Backbone interact. energy: -3.044 local terms energy: -345.630551 where: bonds (distance) C4'-P energy: -65.237 bonds (distance) P-C4' energy: -64.599 flat angles C4'-P-C4' energy: -87.677 flat angles P-C4'-P energy: -49.375 tors. eta vs tors. theta energy: -78.743 Dist. restrs. and SS energy: 50.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1479.102168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.102168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.035417 (E_RNA) where: Base-Base interactions energy: -1043.747 where: short stacking energy: -461.677 Base-Backbone interact. energy: -0.609 local terms energy: -476.679762 where: bonds (distance) C4'-P energy: -76.485 bonds (distance) P-C4' energy: -87.961 flat angles C4'-P-C4' energy: -106.252 flat angles P-C4'-P energy: -64.767 tors. eta vs tors. theta energy: -141.214 Dist. restrs. and SS energy: 41.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1468.232022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.232022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.073336 (E_RNA) where: Base-Base interactions energy: -1026.129 where: short stacking energy: -448.955 Base-Backbone interact. energy: 8.382 local terms energy: -493.325923 where: bonds (distance) C4'-P energy: -89.902 bonds (distance) P-C4' energy: -92.951 flat angles C4'-P-C4' energy: -111.297 flat angles P-C4'-P energy: -68.680 tors. eta vs tors. theta energy: -130.495 Dist. restrs. and SS energy: 42.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1411.818387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.818387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.724446 (E_RNA) where: Base-Base interactions energy: -999.994 where: short stacking energy: -444.698 Base-Backbone interact. energy: -2.159 local terms energy: -457.571847 where: bonds (distance) C4'-P energy: -73.104 bonds (distance) P-C4' energy: -91.445 flat angles C4'-P-C4' energy: -105.481 flat angles P-C4'-P energy: -55.365 tors. eta vs tors. theta energy: -132.176 Dist. restrs. and SS energy: 47.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1397.688563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.688563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.378866 (E_RNA) where: Base-Base interactions energy: -979.124 where: short stacking energy: -409.619 Base-Backbone interact. energy: -2.157 local terms energy: -460.097536 where: bonds (distance) C4'-P energy: -94.592 bonds (distance) P-C4' energy: -76.211 flat angles C4'-P-C4' energy: -99.807 flat angles P-C4'-P energy: -63.979 tors. eta vs tors. theta energy: -125.508 Dist. restrs. and SS energy: 43.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1383.458433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.458433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.484825 (E_RNA) where: Base-Base interactions energy: -957.102 where: short stacking energy: -412.732 Base-Backbone interact. energy: -1.188 local terms energy: -472.195007 where: bonds (distance) C4'-P energy: -82.460 bonds (distance) P-C4' energy: -93.753 flat angles C4'-P-C4' energy: -96.077 flat angles P-C4'-P energy: -66.537 tors. eta vs tors. theta energy: -133.368 Dist. restrs. and SS energy: 47.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1339.911953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.911953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.261424 (E_RNA) where: Base-Base interactions energy: -955.164 where: short stacking energy: -399.296 Base-Backbone interact. energy: -1.158 local terms energy: -430.939872 where: bonds (distance) C4'-P energy: -72.370 bonds (distance) P-C4' energy: -78.582 flat angles C4'-P-C4' energy: -94.878 flat angles P-C4'-P energy: -66.011 tors. eta vs tors. theta energy: -119.098 Dist. restrs. and SS energy: 47.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1277.246124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.246124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.124693 (E_RNA) where: Base-Base interactions energy: -914.863 where: short stacking energy: -369.133 Base-Backbone interact. energy: -1.302 local terms energy: -405.959144 where: bonds (distance) C4'-P energy: -76.249 bonds (distance) P-C4' energy: -73.905 flat angles C4'-P-C4' energy: -83.332 flat angles P-C4'-P energy: -61.188 tors. eta vs tors. theta energy: -111.285 Dist. restrs. and SS energy: 44.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1238.942520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.942520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.622268 (E_RNA) where: Base-Base interactions energy: -909.328 where: short stacking energy: -376.491 Base-Backbone interact. energy: -1.818 local terms energy: -374.476500 where: bonds (distance) C4'-P energy: -77.740 bonds (distance) P-C4' energy: -55.570 flat angles C4'-P-C4' energy: -81.026 flat angles P-C4'-P energy: -48.357 tors. eta vs tors. theta energy: -111.783 Dist. restrs. and SS energy: 46.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1151.205335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.205335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.609231 (E_RNA) where: Base-Base interactions energy: -840.093 where: short stacking energy: -347.091 Base-Backbone interact. energy: 1.648 local terms energy: -359.164451 where: bonds (distance) C4'-P energy: -62.359 bonds (distance) P-C4' energy: -75.967 flat angles C4'-P-C4' energy: -84.680 flat angles P-C4'-P energy: -49.376 tors. eta vs tors. theta energy: -86.783 Dist. restrs. and SS energy: 46.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -944.624846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.624846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.671061 (E_RNA) where: Base-Base interactions energy: -646.540 where: short stacking energy: -288.670 Base-Backbone interact. energy: -2.508 local terms energy: -348.623098 where: bonds (distance) C4'-P energy: -83.433 bonds (distance) P-C4' energy: -76.820 flat angles C4'-P-C4' energy: -72.018 flat angles P-C4'-P energy: -44.961 tors. eta vs tors. theta energy: -71.392 Dist. restrs. and SS energy: 53.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1512.070932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.070932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.472394 (E_RNA) where: Base-Base interactions energy: -1041.876 where: short stacking energy: -456.750 Base-Backbone interact. energy: -1.844 local terms energy: -513.752311 where: bonds (distance) C4'-P energy: -83.407 bonds (distance) P-C4' energy: -91.241 flat angles C4'-P-C4' energy: -109.126 flat angles P-C4'-P energy: -80.855 tors. eta vs tors. theta energy: -149.124 Dist. restrs. and SS energy: 45.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1464.002470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.002470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.768777 (E_RNA) where: Base-Base interactions energy: -1023.706 where: short stacking energy: -429.639 Base-Backbone interact. energy: -2.111 local terms energy: -484.951358 where: bonds (distance) C4'-P energy: -88.141 bonds (distance) P-C4' energy: -82.196 flat angles C4'-P-C4' energy: -105.794 flat angles P-C4'-P energy: -71.520 tors. eta vs tors. theta energy: -137.301 Dist. restrs. and SS energy: 46.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1431.932040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.932040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.559575 (E_RNA) where: Base-Base interactions energy: -996.129 where: short stacking energy: -430.108 Base-Backbone interact. energy: 0.656 local terms energy: -483.086510 where: bonds (distance) C4'-P energy: -89.826 bonds (distance) P-C4' energy: -89.770 flat angles C4'-P-C4' energy: -101.273 flat angles P-C4'-P energy: -65.195 tors. eta vs tors. theta energy: -137.023 Dist. restrs. and SS energy: 46.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1392.671423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.671423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.780164 (E_RNA) where: Base-Base interactions energy: -980.533 where: short stacking energy: -403.700 Base-Backbone interact. energy: -1.748 local terms energy: -459.499584 where: bonds (distance) C4'-P energy: -79.614 bonds (distance) P-C4' energy: -95.990 flat angles C4'-P-C4' energy: -97.038 flat angles P-C4'-P energy: -67.462 tors. eta vs tors. theta energy: -119.395 Dist. restrs. and SS energy: 49.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1366.357069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.357069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.885533 (E_RNA) where: Base-Base interactions energy: -948.349 where: short stacking energy: -404.786 Base-Backbone interact. energy: -1.632 local terms energy: -460.904330 where: bonds (distance) C4'-P energy: -81.772 bonds (distance) P-C4' energy: -90.172 flat angles C4'-P-C4' energy: -98.395 flat angles P-C4'-P energy: -73.079 tors. eta vs tors. theta energy: -117.487 Dist. restrs. and SS energy: 44.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1299.946614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.946614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.845995 (E_RNA) where: Base-Base interactions energy: -916.256 where: short stacking energy: -400.102 Base-Backbone interact. energy: -1.818 local terms energy: -427.772547 where: bonds (distance) C4'-P energy: -80.481 bonds (distance) P-C4' energy: -81.145 flat angles C4'-P-C4' energy: -83.633 flat angles P-C4'-P energy: -63.699 tors. eta vs tors. theta energy: -118.815 Dist. restrs. and SS energy: 45.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1256.885801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.885801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.812371 (E_RNA) where: Base-Base interactions energy: -884.390 where: short stacking energy: -376.782 Base-Backbone interact. energy: -0.626 local terms energy: -407.796503 where: bonds (distance) C4'-P energy: -79.330 bonds (distance) P-C4' energy: -80.322 flat angles C4'-P-C4' energy: -91.921 flat angles P-C4'-P energy: -43.523 tors. eta vs tors. theta energy: -112.701 Dist. restrs. and SS energy: 35.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1188.506711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.506711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.628176 (E_RNA) where: Base-Base interactions energy: -835.578 where: short stacking energy: -323.825 Base-Backbone interact. energy: -1.834 local terms energy: -400.216581 where: bonds (distance) C4'-P energy: -81.999 bonds (distance) P-C4' energy: -83.961 flat angles C4'-P-C4' energy: -99.923 flat angles P-C4'-P energy: -43.338 tors. eta vs tors. theta energy: -90.996 Dist. restrs. and SS energy: 49.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1170.532573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.532573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.200951 (E_RNA) where: Base-Base interactions energy: -828.403 where: short stacking energy: -358.110 Base-Backbone interact. energy: 2.484 local terms energy: -390.281385 where: bonds (distance) C4'-P energy: -60.806 bonds (distance) P-C4' energy: -85.018 flat angles C4'-P-C4' energy: -88.324 flat angles P-C4'-P energy: -53.987 tors. eta vs tors. theta energy: -102.146 Dist. restrs. and SS energy: 45.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -904.426855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.426855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.638458 (E_RNA) where: Base-Base interactions energy: -628.607 where: short stacking energy: -256.259 Base-Backbone interact. energy: -2.599 local terms energy: -336.432244 where: bonds (distance) C4'-P energy: -58.304 bonds (distance) P-C4' energy: -86.101 flat angles C4'-P-C4' energy: -71.016 flat angles P-C4'-P energy: -50.143 tors. eta vs tors. theta energy: -70.870 Dist. restrs. and SS energy: 63.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1488.438830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.438830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.762071 (E_RNA) where: Base-Base interactions energy: -1039.814 where: short stacking energy: -460.213 Base-Backbone interact. energy: -1.683 local terms energy: -493.265250 where: bonds (distance) C4'-P energy: -83.475 bonds (distance) P-C4' energy: -95.558 flat angles C4'-P-C4' energy: -106.501 flat angles P-C4'-P energy: -68.449 tors. eta vs tors. theta energy: -139.282 Dist. restrs. and SS energy: 46.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1473.183817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.183817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.674743 (E_RNA) where: Base-Base interactions energy: -1034.800 where: short stacking energy: -464.063 Base-Backbone interact. energy: -1.162 local terms energy: -482.712238 where: bonds (distance) C4'-P energy: -71.425 bonds (distance) P-C4' energy: -96.905 flat angles C4'-P-C4' energy: -103.584 flat angles P-C4'-P energy: -72.549 tors. eta vs tors. theta energy: -138.249 Dist. restrs. and SS energy: 45.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1431.463005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.463005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.796581 (E_RNA) where: Base-Base interactions energy: -1015.943 where: short stacking energy: -429.249 Base-Backbone interact. energy: -1.518 local terms energy: -456.334750 where: bonds (distance) C4'-P energy: -77.193 bonds (distance) P-C4' energy: -77.030 flat angles C4'-P-C4' energy: -92.579 flat angles P-C4'-P energy: -70.470 tors. eta vs tors. theta energy: -139.063 Dist. restrs. and SS energy: 42.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1391.179524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.179524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.528855 (E_RNA) where: Base-Base interactions energy: -971.805 where: short stacking energy: -425.251 Base-Backbone interact. energy: 1.251 local terms energy: -467.974069 where: bonds (distance) C4'-P energy: -102.817 bonds (distance) P-C4' energy: -70.336 flat angles C4'-P-C4' energy: -93.215 flat angles P-C4'-P energy: -71.993 tors. eta vs tors. theta energy: -129.614 Dist. restrs. and SS energy: 47.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1346.651342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.651342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.739710 (E_RNA) where: Base-Base interactions energy: -935.772 where: short stacking energy: -395.086 Base-Backbone interact. energy: -0.689 local terms energy: -452.278608 where: bonds (distance) C4'-P energy: -92.960 bonds (distance) P-C4' energy: -80.025 flat angles C4'-P-C4' energy: -96.044 flat angles P-C4'-P energy: -58.689 tors. eta vs tors. theta energy: -124.561 Dist. restrs. and SS energy: 42.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1328.841379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.841379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.265075 (E_RNA) where: Base-Base interactions energy: -916.912 where: short stacking energy: -364.877 Base-Backbone interact. energy: 0.624 local terms energy: -456.977496 where: bonds (distance) C4'-P energy: -85.212 bonds (distance) P-C4' energy: -78.840 flat angles C4'-P-C4' energy: -106.964 flat angles P-C4'-P energy: -65.576 tors. eta vs tors. theta energy: -120.386 Dist. restrs. and SS energy: 44.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1288.208570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.208570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.204985 (E_RNA) where: Base-Base interactions energy: -916.493 where: short stacking energy: -390.793 Base-Backbone interact. energy: 1.653 local terms energy: -412.364426 where: bonds (distance) C4'-P energy: -74.761 bonds (distance) P-C4' energy: -74.849 flat angles C4'-P-C4' energy: -84.092 flat angles P-C4'-P energy: -55.674 tors. eta vs tors. theta energy: -122.988 Dist. restrs. and SS energy: 38.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1201.479873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.479873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.309296 (E_RNA) where: Base-Base interactions energy: -853.387 where: short stacking energy: -350.237 Base-Backbone interact. energy: -1.600 local terms energy: -389.322486 where: bonds (distance) C4'-P energy: -74.827 bonds (distance) P-C4' energy: -73.178 flat angles C4'-P-C4' energy: -84.004 flat angles P-C4'-P energy: -59.370 tors. eta vs tors. theta energy: -97.943 Dist. restrs. and SS energy: 42.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1105.634487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.634487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.201387 (E_RNA) where: Base-Base interactions energy: -794.631 where: short stacking energy: -296.782 Base-Backbone interact. energy: -1.480 local terms energy: -361.091021 where: bonds (distance) C4'-P energy: -74.024 bonds (distance) P-C4' energy: -80.648 flat angles C4'-P-C4' energy: -72.776 flat angles P-C4'-P energy: -45.618 tors. eta vs tors. theta energy: -88.026 Dist. restrs. and SS energy: 51.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -921.392027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.392027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.570129 (E_RNA) where: Base-Base interactions energy: -653.419 where: short stacking energy: -295.883 Base-Backbone interact. energy: 0.704 local terms energy: -327.854521 where: bonds (distance) C4'-P energy: -62.996 bonds (distance) P-C4' energy: -77.232 flat angles C4'-P-C4' energy: -68.201 flat angles P-C4'-P energy: -49.610 tors. eta vs tors. theta energy: -69.814 Dist. restrs. and SS energy: 59.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1503.272635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.272635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.837649 (E_RNA) where: Base-Base interactions energy: -1033.495 where: short stacking energy: -459.337 Base-Backbone interact. energy: -2.311 local terms energy: -513.032569 where: bonds (distance) C4'-P energy: -104.009 bonds (distance) P-C4' energy: -92.131 flat angles C4'-P-C4' energy: -102.744 flat angles P-C4'-P energy: -76.622 tors. eta vs tors. theta energy: -137.526 Dist. restrs. and SS energy: 45.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1459.678262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.678262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.435402 (E_RNA) where: Base-Base interactions energy: -1019.529 where: short stacking energy: -460.943 Base-Backbone interact. energy: -1.318 local terms energy: -481.588056 where: bonds (distance) C4'-P energy: -69.474 bonds (distance) P-C4' energy: -97.744 flat angles C4'-P-C4' energy: -103.781 flat angles P-C4'-P energy: -66.875 tors. eta vs tors. theta energy: -143.714 Dist. restrs. and SS energy: 42.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1424.652620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.652620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.024401 (E_RNA) where: Base-Base interactions energy: -1002.647 where: short stacking energy: -420.244 Base-Backbone interact. energy: -2.841 local terms energy: -466.536445 where: bonds (distance) C4'-P energy: -95.829 bonds (distance) P-C4' energy: -77.268 flat angles C4'-P-C4' energy: -95.484 flat angles P-C4'-P energy: -66.670 tors. eta vs tors. theta energy: -131.285 Dist. restrs. and SS energy: 47.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1403.730834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.730834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.172931 (E_RNA) where: Base-Base interactions energy: -990.670 where: short stacking energy: -425.844 Base-Backbone interact. energy: -1.684 local terms energy: -455.819026 where: bonds (distance) C4'-P energy: -59.953 bonds (distance) P-C4' energy: -81.621 flat angles C4'-P-C4' energy: -98.260 flat angles P-C4'-P energy: -77.657 tors. eta vs tors. theta energy: -138.329 Dist. restrs. and SS energy: 44.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1330.859356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.859356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.392325 (E_RNA) where: Base-Base interactions energy: -930.942 where: short stacking energy: -386.822 Base-Backbone interact. energy: -1.373 local terms energy: -443.076699 where: bonds (distance) C4'-P energy: -85.493 bonds (distance) P-C4' energy: -77.991 flat angles C4'-P-C4' energy: -95.514 flat angles P-C4'-P energy: -66.917 tors. eta vs tors. theta energy: -117.162 Dist. restrs. and SS energy: 44.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1315.851841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.851841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.234041 (E_RNA) where: Base-Base interactions energy: -934.378 where: short stacking energy: -406.987 Base-Backbone interact. energy: -1.466 local terms energy: -425.389936 where: bonds (distance) C4'-P energy: -74.959 bonds (distance) P-C4' energy: -77.097 flat angles C4'-P-C4' energy: -92.009 flat angles P-C4'-P energy: -59.052 tors. eta vs tors. theta energy: -122.272 Dist. restrs. and SS energy: 45.382 (S_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: -1249.054878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.054878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.410472 (E_RNA) where: Base-Base interactions energy: -887.223 where: short stacking energy: -379.655 Base-Backbone interact. energy: -0.147 local terms energy: -400.040455 where: bonds (distance) C4'-P energy: -77.626 bonds (distance) P-C4' energy: -71.252 flat angles C4'-P-C4' energy: -81.814 flat angles P-C4'-P energy: -56.132 tors. eta vs tors. theta energy: -113.216 Dist. restrs. and SS energy: 38.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1156.675838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.675838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.108965 (E_RNA) where: Base-Base interactions energy: -835.486 where: short stacking energy: -340.324 Base-Backbone interact. energy: 1.097 local terms energy: -368.720452 where: bonds (distance) C4'-P energy: -80.087 bonds (distance) P-C4' energy: -61.300 flat angles C4'-P-C4' energy: -79.636 flat angles P-C4'-P energy: -48.774 tors. eta vs tors. theta energy: -98.923 Dist. restrs. and SS energy: 46.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1110.358236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.358236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.317743 (E_RNA) where: Base-Base interactions energy: -790.232 where: short stacking energy: -301.477 Base-Backbone interact. energy: -3.347 local terms energy: -365.738251 where: bonds (distance) C4'-P energy: -62.780 bonds (distance) P-C4' energy: -73.040 flat angles C4'-P-C4' energy: -77.886 flat angles P-C4'-P energy: -52.676 tors. eta vs tors. theta energy: -99.356 Dist. restrs. and SS energy: 48.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -930.254578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.254578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.457233 (E_RNA) where: Base-Base interactions energy: -659.651 where: short stacking energy: -264.030 Base-Backbone interact. energy: 7.338 local terms energy: -317.144264 where: bonds (distance) C4'-P energy: -57.795 bonds (distance) P-C4' energy: -73.773 flat angles C4'-P-C4' energy: -77.709 flat angles P-C4'-P energy: -38.879 tors. eta vs tors. theta energy: -68.989 Dist. restrs. and SS energy: 39.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1497.422549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.422549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.850721 (E_RNA) where: Base-Base interactions energy: -1041.338 where: short stacking energy: -440.331 Base-Backbone interact. energy: 1.206 local terms energy: -506.719055 where: bonds (distance) C4'-P energy: -93.377 bonds (distance) P-C4' energy: -88.801 flat angles C4'-P-C4' energy: -104.089 flat angles P-C4'-P energy: -79.747 tors. eta vs tors. theta energy: -140.706 Dist. restrs. and SS energy: 49.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1458.127204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.127204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.242069 (E_RNA) where: Base-Base interactions energy: -1026.862 where: short stacking energy: -439.635 Base-Backbone interact. energy: -2.708 local terms energy: -470.672596 where: bonds (distance) C4'-P energy: -77.939 bonds (distance) P-C4' energy: -87.585 flat angles C4'-P-C4' energy: -98.698 flat angles P-C4'-P energy: -72.439 tors. eta vs tors. theta energy: -134.012 Dist. restrs. and SS energy: 42.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1427.978733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.978733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.669852 (E_RNA) where: Base-Base interactions energy: -1008.036 where: short stacking energy: -415.546 Base-Backbone interact. energy: 1.319 local terms energy: -463.953036 where: bonds (distance) C4'-P energy: -81.398 bonds (distance) P-C4' energy: -88.943 flat angles C4'-P-C4' energy: -96.114 flat angles P-C4'-P energy: -71.702 tors. eta vs tors. theta energy: -125.796 Dist. restrs. and SS energy: 42.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1406.663834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.663834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.401884 (E_RNA) where: Base-Base interactions energy: -990.709 where: short stacking energy: -417.755 Base-Backbone interact. energy: -1.640 local terms energy: -457.052891 where: bonds (distance) C4'-P energy: -80.552 bonds (distance) P-C4' energy: -84.664 flat angles C4'-P-C4' energy: -97.000 flat angles P-C4'-P energy: -68.622 tors. eta vs tors. theta energy: -126.215 Dist. restrs. and SS energy: 42.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1340.954371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.954371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.299398 (E_RNA) where: Base-Base interactions energy: -948.011 where: short stacking energy: -382.917 Base-Backbone interact. energy: -1.996 local terms energy: -434.292791 where: bonds (distance) C4'-P energy: -88.630 bonds (distance) P-C4' energy: -87.193 flat angles C4'-P-C4' energy: -93.455 flat angles P-C4'-P energy: -50.429 tors. eta vs tors. theta energy: -114.586 Dist. restrs. and SS energy: 43.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1314.699211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.699211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.797113 (E_RNA) where: Base-Base interactions energy: -928.390 where: short stacking energy: -391.647 Base-Backbone interact. energy: -1.970 local terms energy: -426.436805 where: bonds (distance) C4'-P energy: -81.163 bonds (distance) P-C4' energy: -72.208 flat angles C4'-P-C4' energy: -83.601 flat angles P-C4'-P energy: -68.759 tors. eta vs tors. theta energy: -120.706 Dist. restrs. and SS energy: 42.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1243.206589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.206589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.053391 (E_RNA) where: Base-Base interactions energy: -870.312 where: short stacking energy: -363.688 Base-Backbone interact. energy: -2.343 local terms energy: -412.397667 where: bonds (distance) C4'-P energy: -76.727 bonds (distance) P-C4' energy: -80.138 flat angles C4'-P-C4' energy: -88.316 flat angles P-C4'-P energy: -57.602 tors. eta vs tors. theta energy: -109.615 Dist. restrs. and SS energy: 41.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1193.587642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.587642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.098091 (E_RNA) where: Base-Base interactions energy: -841.810 where: short stacking energy: -335.115 Base-Backbone interact. energy: -0.339 local terms energy: -399.948649 where: bonds (distance) C4'-P energy: -96.329 bonds (distance) P-C4' energy: -82.049 flat angles C4'-P-C4' energy: -83.296 flat angles P-C4'-P energy: -42.423 tors. eta vs tors. theta energy: -95.851 Dist. restrs. and SS energy: 48.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1117.134079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.134079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.570793 (E_RNA) where: Base-Base interactions energy: -814.885 where: short stacking energy: -330.628 Base-Backbone interact. energy: 4.787 local terms energy: -356.473209 where: bonds (distance) C4'-P energy: -54.162 bonds (distance) P-C4' energy: -71.744 flat angles C4'-P-C4' energy: -81.809 flat angles P-C4'-P energy: -51.925 tors. eta vs tors. theta energy: -96.834 Dist. restrs. and SS energy: 49.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -869.559140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.559140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.502951 (E_RNA) where: Base-Base interactions energy: -601.577 where: short stacking energy: -251.196 Base-Backbone interact. energy: -1.127 local terms energy: -316.798002 where: bonds (distance) C4'-P energy: -71.240 bonds (distance) P-C4' energy: -74.222 flat angles C4'-P-C4' energy: -71.511 flat angles P-C4'-P energy: -41.267 tors. eta vs tors. theta energy: -58.558 Dist. restrs. and SS energy: 49.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1508.715749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.715749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.801169 (E_RNA) where: Base-Base interactions energy: -1058.744 where: short stacking energy: -446.736 Base-Backbone interact. energy: -0.987 local terms energy: -495.069855 where: bonds (distance) C4'-P energy: -104.488 bonds (distance) P-C4' energy: -92.093 flat angles C4'-P-C4' energy: -88.423 flat angles P-C4'-P energy: -73.428 tors. eta vs tors. theta energy: -136.638 Dist. restrs. and SS energy: 46.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1452.689587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.689587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.965455 (E_RNA) where: Base-Base interactions energy: -1011.257 where: short stacking energy: -425.574 Base-Backbone interact. energy: -0.667 local terms energy: -480.041364 where: bonds (distance) C4'-P energy: -92.288 bonds (distance) P-C4' energy: -78.897 flat angles C4'-P-C4' energy: -101.530 flat angles P-C4'-P energy: -71.240 tors. eta vs tors. theta energy: -136.086 Dist. restrs. and SS energy: 39.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1436.370421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.370421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.335021 (E_RNA) where: Base-Base interactions energy: -994.461 where: short stacking energy: -430.612 Base-Backbone interact. energy: -0.652 local terms energy: -483.222385 where: bonds (distance) C4'-P energy: -85.450 bonds (distance) P-C4' energy: -94.509 flat angles C4'-P-C4' energy: -99.451 flat angles P-C4'-P energy: -72.626 tors. eta vs tors. theta energy: -131.187 Dist. restrs. and SS energy: 41.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1406.575892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.575892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.577333 (E_RNA) where: Base-Base interactions energy: -1002.514 where: short stacking energy: -434.140 Base-Backbone interact. energy: -0.974 local terms energy: -449.088849 where: bonds (distance) C4'-P energy: -78.080 bonds (distance) P-C4' energy: -69.626 flat angles C4'-P-C4' energy: -99.373 flat angles P-C4'-P energy: -65.102 tors. eta vs tors. theta energy: -136.909 Dist. restrs. and SS energy: 46.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1342.366429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.366429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.101873 (E_RNA) where: Base-Base interactions energy: -953.159 where: short stacking energy: -384.848 Base-Backbone interact. energy: -1.908 local terms energy: -433.035567 where: bonds (distance) C4'-P energy: -70.841 bonds (distance) P-C4' energy: -91.743 flat angles C4'-P-C4' energy: -101.914 flat angles P-C4'-P energy: -52.635 tors. eta vs tors. theta energy: -115.903 Dist. restrs. and SS energy: 45.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1292.910255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.910255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.250986 (E_RNA) where: Base-Base interactions energy: -937.169 where: short stacking energy: -388.533 Base-Backbone interact. energy: -0.290 local terms energy: -402.791307 where: bonds (distance) C4'-P energy: -85.010 bonds (distance) P-C4' energy: -67.098 flat angles C4'-P-C4' energy: -90.831 flat angles P-C4'-P energy: -42.184 tors. eta vs tors. theta energy: -117.668 Dist. restrs. and SS energy: 47.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1248.296061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.296061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.316418 (E_RNA) where: Base-Base interactions energy: -890.324 where: short stacking energy: -373.811 Base-Backbone interact. energy: -1.192 local terms energy: -402.799972 where: bonds (distance) C4'-P energy: -62.186 bonds (distance) P-C4' energy: -82.755 flat angles C4'-P-C4' energy: -82.597 flat angles P-C4'-P energy: -53.098 tors. eta vs tors. theta energy: -122.164 Dist. restrs. and SS energy: 46.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1262.830679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.830679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.632483 (E_RNA) where: Base-Base interactions energy: -889.052 where: short stacking energy: -371.675 Base-Backbone interact. energy: 0.853 local terms energy: -418.433041 where: bonds (distance) C4'-P energy: -75.948 bonds (distance) P-C4' energy: -62.659 flat angles C4'-P-C4' energy: -90.342 flat angles P-C4'-P energy: -67.366 tors. eta vs tors. theta energy: -122.118 Dist. restrs. and SS energy: 43.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1059.313538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.313538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.600205 (E_RNA) where: Base-Base interactions energy: -726.177 where: short stacking energy: -286.757 Base-Backbone interact. energy: -1.204 local terms energy: -385.218415 where: bonds (distance) C4'-P energy: -84.370 bonds (distance) P-C4' energy: -85.641 flat angles C4'-P-C4' energy: -81.339 flat angles P-C4'-P energy: -50.097 tors. eta vs tors. theta energy: -83.773 Dist. restrs. and SS energy: 53.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -985.640555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.640555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.185757 (E_RNA) where: Base-Base interactions energy: -706.640 where: short stacking energy: -302.958 Base-Backbone interact. energy: -0.314 local terms energy: -332.232002 where: bonds (distance) C4'-P energy: -63.400 bonds (distance) P-C4' energy: -60.396 flat angles C4'-P-C4' energy: -71.642 flat angles P-C4'-P energy: -49.559 tors. eta vs tors. theta energy: -87.235 Dist. restrs. and SS energy: 53.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1496.283293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.283293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.187836 (E_RNA) where: Base-Base interactions energy: -1047.766 where: short stacking energy: -459.340 Base-Backbone interact. energy: -0.780 local terms energy: -491.641944 where: bonds (distance) C4'-P energy: -90.321 bonds (distance) P-C4' energy: -84.789 flat angles C4'-P-C4' energy: -105.641 flat angles P-C4'-P energy: -71.111 tors. eta vs tors. theta energy: -139.781 Dist. restrs. and SS energy: 43.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1472.883577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.883577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.501516 (E_RNA) where: Base-Base interactions energy: -1035.368 where: short stacking energy: -453.074 Base-Backbone interact. energy: -1.058 local terms energy: -479.074866 where: bonds (distance) C4'-P energy: -91.536 bonds (distance) P-C4' energy: -85.966 flat angles C4'-P-C4' energy: -93.873 flat angles P-C4'-P energy: -67.749 tors. eta vs tors. theta energy: -139.951 Dist. restrs. and SS energy: 42.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1425.727297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.727297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.508200 (E_RNA) where: Base-Base interactions energy: -1010.298 where: short stacking energy: -417.998 Base-Backbone interact. energy: -1.713 local terms energy: -457.497196 where: bonds (distance) C4'-P energy: -84.123 bonds (distance) P-C4' energy: -94.608 flat angles C4'-P-C4' energy: -101.409 flat angles P-C4'-P energy: -53.281 tors. eta vs tors. theta energy: -124.077 Dist. restrs. and SS energy: 43.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1391.684873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.684873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.669263 (E_RNA) where: Base-Base interactions energy: -987.749 where: short stacking energy: -409.325 Base-Backbone interact. energy: 1.707 local terms energy: -448.627242 where: bonds (distance) C4'-P energy: -78.977 bonds (distance) P-C4' energy: -75.424 flat angles C4'-P-C4' energy: -101.454 flat angles P-C4'-P energy: -62.067 tors. eta vs tors. theta energy: -130.705 Dist. restrs. and SS energy: 42.984 (S_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: 104 Temperature: 1.100000 Total energy: -1305.637003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.637003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.951113 (E_RNA) where: Base-Base interactions energy: -926.322 where: short stacking energy: -382.534 Base-Backbone interact. energy: 0.200 local terms energy: -422.829799 where: bonds (distance) C4'-P energy: -80.915 bonds (distance) P-C4' energy: -94.184 flat angles C4'-P-C4' energy: -80.313 flat angles P-C4'-P energy: -52.726 tors. eta vs tors. theta energy: -114.691 Dist. restrs. and SS energy: 43.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1316.910827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.910827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.647227 (E_RNA) where: Base-Base interactions energy: -935.653 where: short stacking energy: -383.970 Base-Backbone interact. energy: -0.048 local terms energy: -428.946738 where: bonds (distance) C4'-P energy: -74.769 bonds (distance) P-C4' energy: -99.187 flat angles C4'-P-C4' energy: -86.215 flat angles P-C4'-P energy: -50.193 tors. eta vs tors. theta energy: -118.583 Dist. restrs. and SS energy: 47.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1215.325732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.325732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.557466 (E_RNA) where: Base-Base interactions energy: -855.704 where: short stacking energy: -344.617 Base-Backbone interact. energy: 8.765 local terms energy: -412.618488 where: bonds (distance) C4'-P energy: -74.063 bonds (distance) P-C4' energy: -86.151 flat angles C4'-P-C4' energy: -85.293 flat angles P-C4'-P energy: -58.912 tors. eta vs tors. theta energy: -108.200 Dist. restrs. and SS energy: 44.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1250.763636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.763636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.432397 (E_RNA) where: Base-Base interactions energy: -873.375 where: short stacking energy: -372.418 Base-Backbone interact. energy: -1.868 local terms energy: -419.189439 where: bonds (distance) C4'-P energy: -73.680 bonds (distance) P-C4' energy: -74.077 flat angles C4'-P-C4' energy: -108.800 flat angles P-C4'-P energy: -58.305 tors. eta vs tors. theta energy: -104.327 Dist. restrs. and SS energy: 43.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1063.527693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.527693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.665865 (E_RNA) where: Base-Base interactions energy: -777.289 where: short stacking energy: -321.876 Base-Backbone interact. energy: -1.765 local terms energy: -332.612311 where: bonds (distance) C4'-P energy: -61.109 bonds (distance) P-C4' energy: -78.547 flat angles C4'-P-C4' energy: -75.915 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -82.886 Dist. restrs. and SS energy: 48.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -935.188400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.188400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.965187 (E_RNA) where: Base-Base interactions energy: -657.433 where: short stacking energy: -280.540 Base-Backbone interact. energy: 0.638 local terms energy: -333.169742 where: bonds (distance) C4'-P energy: -77.743 bonds (distance) P-C4' energy: -78.634 flat angles C4'-P-C4' energy: -68.113 flat angles P-C4'-P energy: -43.620 tors. eta vs tors. theta energy: -65.061 Dist. restrs. and SS energy: 54.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1488.862370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.862370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.478103 (E_RNA) where: Base-Base interactions energy: -1034.867 where: short stacking energy: -441.172 Base-Backbone interact. energy: -2.017 local terms energy: -496.594242 where: bonds (distance) C4'-P energy: -83.788 bonds (distance) P-C4' energy: -100.388 flat angles C4'-P-C4' energy: -107.706 flat angles P-C4'-P energy: -69.923 tors. eta vs tors. theta energy: -134.789 Dist. restrs. and SS energy: 44.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1470.154684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.154684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.998815 (E_RNA) where: Base-Base interactions energy: -1036.389 where: short stacking energy: -440.933 Base-Backbone interact. energy: -0.463 local terms energy: -477.146714 where: bonds (distance) C4'-P energy: -75.839 bonds (distance) P-C4' energy: -94.571 flat angles C4'-P-C4' energy: -96.644 flat angles P-C4'-P energy: -69.370 tors. eta vs tors. theta energy: -140.723 Dist. restrs. and SS energy: 43.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1416.063557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.063557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.991297 (E_RNA) where: Base-Base interactions energy: -987.314 where: short stacking energy: -417.963 Base-Backbone interact. energy: 1.209 local terms energy: -472.886628 where: bonds (distance) C4'-P energy: -80.145 bonds (distance) P-C4' energy: -86.544 flat angles C4'-P-C4' energy: -98.588 flat angles P-C4'-P energy: -74.888 tors. eta vs tors. theta energy: -132.721 Dist. restrs. and SS energy: 42.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1397.808834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.808834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.703598 (E_RNA) where: Base-Base interactions energy: -973.871 where: short stacking energy: -416.018 Base-Backbone interact. energy: 2.977 local terms energy: -473.809434 where: bonds (distance) C4'-P energy: -81.534 bonds (distance) P-C4' energy: -89.553 flat angles C4'-P-C4' energy: -100.083 flat angles P-C4'-P energy: -68.676 tors. eta vs tors. theta energy: -133.963 Dist. restrs. and SS energy: 46.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1346.305791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.305791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.777982 (E_RNA) where: Base-Base interactions energy: -944.725 where: short stacking energy: -376.524 Base-Backbone interact. energy: -0.518 local terms energy: -443.534511 where: bonds (distance) C4'-P energy: -85.103 bonds (distance) P-C4' energy: -83.171 flat angles C4'-P-C4' energy: -93.026 flat angles P-C4'-P energy: -63.875 tors. eta vs tors. theta energy: -118.360 Dist. restrs. and SS energy: 42.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1318.606354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.606354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.038649 (E_RNA) where: Base-Base interactions energy: -929.284 where: short stacking energy: -394.374 Base-Backbone interact. energy: 1.781 local terms energy: -432.535763 where: bonds (distance) C4'-P energy: -79.611 bonds (distance) P-C4' energy: -96.096 flat angles C4'-P-C4' energy: -83.536 flat angles P-C4'-P energy: -54.652 tors. eta vs tors. theta energy: -118.641 Dist. restrs. and SS energy: 41.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1212.357275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.357275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.108586 (E_RNA) where: Base-Base interactions energy: -843.235 where: short stacking energy: -349.595 Base-Backbone interact. energy: -0.338 local terms energy: -410.535541 where: bonds (distance) C4'-P energy: -75.936 bonds (distance) P-C4' energy: -82.519 flat angles C4'-P-C4' energy: -84.430 flat angles P-C4'-P energy: -58.519 tors. eta vs tors. theta energy: -109.132 Dist. restrs. and SS energy: 41.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1087.009918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.009918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.450080 (E_RNA) where: Base-Base interactions energy: -786.193 where: short stacking energy: -326.393 Base-Backbone interact. energy: 0.267 local terms energy: -359.524044 where: bonds (distance) C4'-P energy: -63.870 bonds (distance) P-C4' energy: -69.882 flat angles C4'-P-C4' energy: -74.837 flat angles P-C4'-P energy: -51.113 tors. eta vs tors. theta energy: -99.823 Dist. restrs. and SS energy: 58.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1224.514179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.514179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.144536 (E_RNA) where: Base-Base interactions energy: -869.423 where: short stacking energy: -365.911 Base-Backbone interact. energy: 0.728 local terms energy: -398.449053 where: bonds (distance) C4'-P energy: -68.731 bonds (distance) P-C4' energy: -78.114 flat angles C4'-P-C4' energy: -85.788 flat angles P-C4'-P energy: -52.206 tors. eta vs tors. theta energy: -113.609 Dist. restrs. and SS energy: 42.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -934.126707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.126707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.207778 (E_RNA) where: Base-Base interactions energy: -685.545 where: short stacking energy: -292.115 Base-Backbone interact. energy: 0.505 local terms energy: -302.167721 where: bonds (distance) C4'-P energy: -49.008 bonds (distance) P-C4' energy: -61.016 flat angles C4'-P-C4' energy: -74.883 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -79.608 Dist. restrs. and SS energy: 53.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1508.993555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.993555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.706224 (E_RNA) where: Base-Base interactions energy: -1046.242 where: short stacking energy: -471.503 Base-Backbone interact. energy: -0.733 local terms energy: -507.731896 where: bonds (distance) C4'-P energy: -94.753 bonds (distance) P-C4' energy: -87.690 flat angles C4'-P-C4' energy: -104.110 flat angles P-C4'-P energy: -78.320 tors. eta vs tors. theta energy: -142.860 Dist. restrs. and SS energy: 45.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1462.345238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.345238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.345603 (E_RNA) where: Base-Base interactions energy: -1022.388 where: short stacking energy: -426.714 Base-Backbone interact. energy: -3.033 local terms energy: -480.924684 where: bonds (distance) C4'-P energy: -82.104 bonds (distance) P-C4' energy: -94.198 flat angles C4'-P-C4' energy: -103.492 flat angles P-C4'-P energy: -72.657 tors. eta vs tors. theta energy: -128.474 Dist. restrs. and SS energy: 44.000 (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: 106 Temperature: 1.000000 Total energy: -1414.000169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.000169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.211718 (E_RNA) where: Base-Base interactions energy: -973.573 where: short stacking energy: -413.993 Base-Backbone interact. energy: -3.072 local terms energy: -485.567237 where: bonds (distance) C4'-P energy: -87.784 bonds (distance) P-C4' energy: -93.947 flat angles C4'-P-C4' energy: -106.766 flat angles P-C4'-P energy: -65.237 tors. eta vs tors. theta energy: -131.833 Dist. restrs. and SS energy: 48.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1388.195668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.195668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.113048 (E_RNA) where: Base-Base interactions energy: -983.736 where: short stacking energy: -414.923 Base-Backbone interact. energy: -1.310 local terms energy: -447.066971 where: bonds (distance) C4'-P energy: -82.257 bonds (distance) P-C4' energy: -87.399 flat angles C4'-P-C4' energy: -98.160 flat angles P-C4'-P energy: -60.439 tors. eta vs tors. theta energy: -118.812 Dist. restrs. and SS energy: 43.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1344.260476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.260476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.922532 (E_RNA) where: Base-Base interactions energy: -963.890 where: short stacking energy: -409.918 Base-Backbone interact. energy: -2.632 local terms energy: -421.400311 where: bonds (distance) C4'-P energy: -77.422 bonds (distance) P-C4' energy: -78.250 flat angles C4'-P-C4' energy: -94.078 flat angles P-C4'-P energy: -53.735 tors. eta vs tors. theta energy: -117.915 Dist. restrs. and SS energy: 43.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1310.426019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.426019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.825541 (E_RNA) where: Base-Base interactions energy: -929.577 where: short stacking energy: -392.318 Base-Backbone interact. energy: -0.745 local terms energy: -423.503165 where: bonds (distance) C4'-P energy: -78.634 bonds (distance) P-C4' energy: -81.879 flat angles C4'-P-C4' energy: -77.686 flat angles P-C4'-P energy: -63.253 tors. eta vs tors. theta energy: -122.051 Dist. restrs. and SS energy: 43.400 (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: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1205.734863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.734863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.208013 (E_RNA) where: Base-Base interactions energy: -860.891 where: short stacking energy: -358.293 Base-Backbone interact. energy: -2.272 local terms energy: -387.044989 where: bonds (distance) C4'-P energy: -69.736 bonds (distance) P-C4' energy: -84.880 flat angles C4'-P-C4' energy: -78.107 flat angles P-C4'-P energy: -59.835 tors. eta vs tors. theta energy: -94.487 Dist. restrs. and SS energy: 44.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1119.890052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.890052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.274934 (E_RNA) where: Base-Base interactions energy: -785.032 where: short stacking energy: -322.466 Base-Backbone interact. energy: 1.441 local terms energy: -379.683776 where: bonds (distance) C4'-P energy: -76.700 bonds (distance) P-C4' energy: -76.381 flat angles C4'-P-C4' energy: -83.978 flat angles P-C4'-P energy: -50.258 tors. eta vs tors. theta energy: -92.367 Dist. restrs. and SS energy: 43.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1175.872699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.872699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.538537 (E_RNA) where: Base-Base interactions energy: -848.813 where: short stacking energy: -355.445 Base-Backbone interact. energy: -0.190 local terms energy: -372.535497 where: bonds (distance) C4'-P energy: -66.291 bonds (distance) P-C4' energy: -78.572 flat angles C4'-P-C4' energy: -77.162 flat angles P-C4'-P energy: -49.895 tors. eta vs tors. theta energy: -100.615 Dist. restrs. and SS energy: 45.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -934.261868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.261868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.556066 (E_RNA) where: Base-Base interactions energy: -664.929 where: short stacking energy: -266.051 Base-Backbone interact. energy: -1.000 local terms energy: -318.627141 where: bonds (distance) C4'-P energy: -57.636 bonds (distance) P-C4' energy: -79.614 flat angles C4'-P-C4' energy: -68.766 flat angles P-C4'-P energy: -48.403 tors. eta vs tors. theta energy: -64.209 Dist. restrs. and SS energy: 50.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1506.066669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.066669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.905267 (E_RNA) where: Base-Base interactions energy: -1038.513 where: short stacking energy: -462.586 Base-Backbone interact. energy: -1.448 local terms energy: -505.944838 where: bonds (distance) C4'-P energy: -84.906 bonds (distance) P-C4' energy: -93.041 flat angles C4'-P-C4' energy: -108.477 flat angles P-C4'-P energy: -74.991 tors. eta vs tors. theta energy: -144.530 Dist. restrs. and SS energy: 39.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1477.237042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.237042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.655627 (E_RNA) where: Base-Base interactions energy: -1049.817 where: short stacking energy: -446.650 Base-Backbone interact. energy: -1.130 local terms energy: -468.708075 where: bonds (distance) C4'-P energy: -83.044 bonds (distance) P-C4' energy: -82.421 flat angles C4'-P-C4' energy: -99.077 flat angles P-C4'-P energy: -65.253 tors. eta vs tors. theta energy: -138.912 Dist. restrs. and SS energy: 42.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1429.559355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.559355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.577651 (E_RNA) where: Base-Base interactions energy: -988.403 where: short stacking energy: -430.772 Base-Backbone interact. energy: 0.251 local terms energy: -482.425739 where: bonds (distance) C4'-P energy: -89.654 bonds (distance) P-C4' energy: -89.246 flat angles C4'-P-C4' energy: -100.251 flat angles P-C4'-P energy: -68.563 tors. eta vs tors. theta energy: -134.711 Dist. restrs. and SS energy: 41.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1386.206723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.206723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.138935 (E_RNA) where: Base-Base interactions energy: -967.820 where: short stacking energy: -417.986 Base-Backbone interact. energy: -2.384 local terms energy: -457.935636 where: bonds (distance) C4'-P energy: -86.083 bonds (distance) P-C4' energy: -73.109 flat angles C4'-P-C4' energy: -102.521 flat angles P-C4'-P energy: -74.476 tors. eta vs tors. theta energy: -121.747 Dist. restrs. and SS energy: 41.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1353.837340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.837340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.524789 (E_RNA) where: Base-Base interactions energy: -958.766 where: short stacking energy: -404.857 Base-Backbone interact. energy: 0.168 local terms energy: -436.926308 where: bonds (distance) C4'-P energy: -65.376 bonds (distance) P-C4' energy: -80.279 flat angles C4'-P-C4' energy: -96.445 flat angles P-C4'-P energy: -67.955 tors. eta vs tors. theta energy: -126.871 Dist. restrs. and SS energy: 41.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1308.640219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.640219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.846111 (E_RNA) where: Base-Base interactions energy: -940.781 where: short stacking energy: -378.819 Base-Backbone interact. energy: -4.455 local terms energy: -403.610419 where: bonds (distance) C4'-P energy: -76.295 bonds (distance) P-C4' energy: -89.044 flat angles C4'-P-C4' energy: -70.286 flat angles P-C4'-P energy: -54.397 tors. eta vs tors. theta energy: -113.587 Dist. restrs. and SS energy: 40.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1264.194215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.194215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.764969 (E_RNA) where: Base-Base interactions energy: -906.661 where: short stacking energy: -359.468 Base-Backbone interact. energy: -1.854 local terms energy: -405.249936 where: bonds (distance) C4'-P energy: -71.152 bonds (distance) P-C4' energy: -81.936 flat angles C4'-P-C4' energy: -93.278 flat angles P-C4'-P energy: -53.438 tors. eta vs tors. theta energy: -105.445 Dist. restrs. and SS energy: 49.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1115.370755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.370755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.657052 (E_RNA) where: Base-Base interactions energy: -814.833 where: short stacking energy: -327.060 Base-Backbone interact. energy: 1.383 local terms energy: -356.206600 where: bonds (distance) C4'-P energy: -77.462 bonds (distance) P-C4' energy: -64.314 flat angles C4'-P-C4' energy: -79.767 flat angles P-C4'-P energy: -41.073 tors. eta vs tors. theta energy: -93.591 Dist. restrs. and SS energy: 54.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1170.301824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.301824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.386332 (E_RNA) where: Base-Base interactions energy: -834.199 where: short stacking energy: -349.937 Base-Backbone interact. energy: 0.617 local terms energy: -384.804226 where: bonds (distance) C4'-P energy: -71.113 bonds (distance) P-C4' energy: -74.036 flat angles C4'-P-C4' energy: -79.103 flat angles P-C4'-P energy: -58.886 tors. eta vs tors. theta energy: -101.667 Dist. restrs. and SS energy: 48.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1012.872986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.872986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.121321 (E_RNA) where: Base-Base interactions energy: -716.604 where: short stacking energy: -313.161 Base-Backbone interact. energy: -0.689 local terms energy: -348.828513 where: bonds (distance) C4'-P energy: -72.055 bonds (distance) P-C4' energy: -66.573 flat angles C4'-P-C4' energy: -80.128 flat angles P-C4'-P energy: -48.936 tors. eta vs tors. theta energy: -81.137 Dist. restrs. and SS energy: 53.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1507.113169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.113169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.653725 (E_RNA) where: Base-Base interactions energy: -1037.996 where: short stacking energy: -453.972 Base-Backbone interact. energy: -1.835 local terms energy: -510.822442 where: bonds (distance) C4'-P energy: -92.858 bonds (distance) P-C4' energy: -92.119 flat angles C4'-P-C4' energy: -109.000 flat angles P-C4'-P energy: -74.471 tors. eta vs tors. theta energy: -142.374 Dist. restrs. and SS energy: 43.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1497.112651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.112651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.950337 (E_RNA) where: Base-Base interactions energy: -1040.013 where: short stacking energy: -444.711 Base-Backbone interact. energy: -0.946 local terms energy: -503.991742 where: bonds (distance) C4'-P energy: -97.949 bonds (distance) P-C4' energy: -98.418 flat angles C4'-P-C4' energy: -95.838 flat angles P-C4'-P energy: -64.209 tors. eta vs tors. theta energy: -147.578 Dist. restrs. and SS energy: 47.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1446.846916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.846916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.872126 (E_RNA) where: Base-Base interactions energy: -1011.656 where: short stacking energy: -444.242 Base-Backbone interact. energy: 0.132 local terms energy: -478.348864 where: bonds (distance) C4'-P energy: -75.762 bonds (distance) P-C4' energy: -86.687 flat angles C4'-P-C4' energy: -105.436 flat angles P-C4'-P energy: -66.043 tors. eta vs tors. theta energy: -144.420 Dist. restrs. and SS energy: 43.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1391.412868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.412868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.600260 (E_RNA) where: Base-Base interactions energy: -1007.681 where: short stacking energy: -423.219 Base-Backbone interact. energy: -1.501 local terms energy: -424.418268 where: bonds (distance) C4'-P energy: -60.567 bonds (distance) P-C4' energy: -75.559 flat angles C4'-P-C4' energy: -99.026 flat angles P-C4'-P energy: -66.938 tors. eta vs tors. theta energy: -122.328 Dist. restrs. and SS energy: 42.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1380.609260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.609260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.672895 (E_RNA) where: Base-Base interactions energy: -956.254 where: short stacking energy: -406.416 Base-Backbone interact. energy: -1.786 local terms energy: -470.632274 where: bonds (distance) C4'-P energy: -86.442 bonds (distance) P-C4' energy: -94.041 flat angles C4'-P-C4' energy: -100.059 flat angles P-C4'-P energy: -64.993 tors. eta vs tors. theta energy: -125.097 Dist. restrs. and SS energy: 48.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1277.067194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.067194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.403429 (E_RNA) where: Base-Base interactions energy: -902.350 where: short stacking energy: -373.229 Base-Backbone interact. energy: -1.078 local terms energy: -414.975108 where: bonds (distance) C4'-P energy: -70.325 bonds (distance) P-C4' energy: -77.939 flat angles C4'-P-C4' energy: -94.308 flat angles P-C4'-P energy: -60.237 tors. eta vs tors. theta energy: -112.167 Dist. restrs. and SS energy: 41.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1239.108664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.108664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.458496 (E_RNA) where: Base-Base interactions energy: -873.437 where: short stacking energy: -370.959 Base-Backbone interact. energy: -1.683 local terms energy: -409.337895 where: bonds (distance) C4'-P energy: -80.478 bonds (distance) P-C4' energy: -66.935 flat angles C4'-P-C4' energy: -74.478 flat angles P-C4'-P energy: -70.125 tors. eta vs tors. theta energy: -117.322 Dist. restrs. and SS energy: 45.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1139.636672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.636672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.284858 (E_RNA) where: Base-Base interactions energy: -808.310 where: short stacking energy: -310.266 Base-Backbone interact. energy: -0.718 local terms energy: -381.256630 where: bonds (distance) C4'-P energy: -82.041 bonds (distance) P-C4' energy: -82.518 flat angles C4'-P-C4' energy: -76.829 flat angles P-C4'-P energy: -54.673 tors. eta vs tors. theta energy: -85.195 Dist. restrs. and SS energy: 50.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1180.164652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.164652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.458064 (E_RNA) where: Base-Base interactions energy: -853.013 where: short stacking energy: -345.542 Base-Backbone interact. energy: 0.380 local terms energy: -368.824758 where: bonds (distance) C4'-P energy: -67.598 bonds (distance) P-C4' energy: -67.005 flat angles C4'-P-C4' energy: -73.712 flat angles P-C4'-P energy: -59.414 tors. eta vs tors. theta energy: -101.095 Dist. restrs. and SS energy: 41.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1019.801427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.801427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.547023 (E_RNA) where: Base-Base interactions energy: -749.809 where: short stacking energy: -304.149 Base-Backbone interact. energy: 4.941 local terms energy: -326.679130 where: bonds (distance) C4'-P energy: -53.538 bonds (distance) P-C4' energy: -69.806 flat angles C4'-P-C4' energy: -84.370 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -86.679 Dist. restrs. and SS energy: 51.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1503.944040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.944040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.394988 (E_RNA) where: Base-Base interactions energy: -1047.072 where: short stacking energy: -470.489 Base-Backbone interact. energy: -2.676 local terms energy: -500.646674 where: bonds (distance) C4'-P energy: -86.028 bonds (distance) P-C4' energy: -96.064 flat angles C4'-P-C4' energy: -111.847 flat angles P-C4'-P energy: -65.336 tors. eta vs tors. theta energy: -141.371 Dist. restrs. and SS energy: 46.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1444.970524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.970524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.581937 (E_RNA) where: Base-Base interactions energy: -1020.611 where: short stacking energy: -440.746 Base-Backbone interact. energy: -0.858 local terms energy: -464.112992 where: bonds (distance) C4'-P energy: -72.164 bonds (distance) P-C4' energy: -94.408 flat angles C4'-P-C4' energy: -96.509 flat angles P-C4'-P energy: -63.402 tors. eta vs tors. theta energy: -137.630 Dist. restrs. and SS energy: 40.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1429.278775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.278775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.522932 (E_RNA) where: Base-Base interactions energy: -1000.963 where: short stacking energy: -425.531 Base-Backbone interact. energy: -1.930 local terms energy: -472.629692 where: bonds (distance) C4'-P energy: -83.064 bonds (distance) P-C4' energy: -91.058 flat angles C4'-P-C4' energy: -102.125 flat angles P-C4'-P energy: -66.138 tors. eta vs tors. theta energy: -130.244 Dist. restrs. and SS energy: 46.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1377.677703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.677703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.279601 (E_RNA) where: Base-Base interactions energy: -960.148 where: short stacking energy: -401.321 Base-Backbone interact. energy: -2.212 local terms energy: -457.919436 where: bonds (distance) C4'-P energy: -97.763 bonds (distance) P-C4' energy: -74.959 flat angles C4'-P-C4' energy: -100.221 flat angles P-C4'-P energy: -59.069 tors. eta vs tors. theta energy: -125.908 Dist. restrs. and SS energy: 42.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1375.887675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.887675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.688059 (E_RNA) where: Base-Base interactions energy: -973.450 where: short stacking energy: -420.395 Base-Backbone interact. energy: 1.945 local terms energy: -446.183437 where: bonds (distance) C4'-P energy: -74.463 bonds (distance) P-C4' energy: -79.521 flat angles C4'-P-C4' energy: -101.837 flat angles P-C4'-P energy: -63.651 tors. eta vs tors. theta energy: -126.711 Dist. restrs. and SS energy: 41.800 (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: 109 Temperature: 1.150000 Total energy: -1330.187728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.187728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.575713 (E_RNA) where: Base-Base interactions energy: -956.378 where: short stacking energy: -387.437 Base-Backbone interact. energy: 6.382 local terms energy: -425.579708 where: bonds (distance) C4'-P energy: -75.151 bonds (distance) P-C4' energy: -87.066 flat angles C4'-P-C4' energy: -91.234 flat angles P-C4'-P energy: -43.102 tors. eta vs tors. theta energy: -129.027 Dist. restrs. and SS energy: 45.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1238.452444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.452444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.788678 (E_RNA) where: Base-Base interactions energy: -851.775 where: short stacking energy: -345.333 Base-Backbone interact. energy: -2.678 local terms energy: -432.335910 where: bonds (distance) C4'-P energy: -76.264 bonds (distance) P-C4' energy: -81.762 flat angles C4'-P-C4' energy: -93.667 flat angles P-C4'-P energy: -63.967 tors. eta vs tors. theta energy: -116.676 Dist. restrs. and SS energy: 48.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1224.925304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.925304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.258174 (E_RNA) where: Base-Base interactions energy: -845.484 where: short stacking energy: -326.682 Base-Backbone interact. energy: 2.894 local terms energy: -419.668290 where: bonds (distance) C4'-P energy: -86.583 bonds (distance) P-C4' energy: -78.479 flat angles C4'-P-C4' energy: -94.815 flat angles P-C4'-P energy: -58.254 tors. eta vs tors. theta energy: -101.539 Dist. restrs. and SS energy: 37.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1107.131265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.131265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.443328 (E_RNA) where: Base-Base interactions energy: -774.539 where: short stacking energy: -323.620 Base-Backbone interact. energy: -0.698 local terms energy: -386.206150 where: bonds (distance) C4'-P energy: -78.767 bonds (distance) P-C4' energy: -76.595 flat angles C4'-P-C4' energy: -79.199 flat angles P-C4'-P energy: -58.094 tors. eta vs tors. theta energy: -93.551 Dist. restrs. and SS energy: 54.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1033.733410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.733410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.377941 (E_RNA) where: Base-Base interactions energy: -730.687 where: short stacking energy: -307.017 Base-Backbone interact. energy: -0.714 local terms energy: -352.977109 where: bonds (distance) C4'-P energy: -74.679 bonds (distance) P-C4' energy: -63.136 flat angles C4'-P-C4' energy: -81.929 flat angles P-C4'-P energy: -57.256 tors. eta vs tors. theta energy: -75.977 Dist. restrs. and SS energy: 50.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1517.209792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.209792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.232905 (E_RNA) where: Base-Base interactions energy: -1048.355 where: short stacking energy: -461.650 Base-Backbone interact. energy: -0.139 local terms energy: -516.738642 where: bonds (distance) C4'-P energy: -91.316 bonds (distance) P-C4' energy: -102.756 flat angles C4'-P-C4' energy: -113.226 flat angles P-C4'-P energy: -68.471 tors. eta vs tors. theta energy: -140.969 Dist. restrs. and SS energy: 48.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1507.270772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.270772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.697837 (E_RNA) where: Base-Base interactions energy: -1035.693 where: short stacking energy: -441.275 Base-Backbone interact. energy: -3.266 local terms energy: -507.738593 where: bonds (distance) C4'-P energy: -95.882 bonds (distance) P-C4' energy: -94.258 flat angles C4'-P-C4' energy: -97.910 flat angles P-C4'-P energy: -75.196 tors. eta vs tors. theta energy: -144.492 Dist. restrs. and SS energy: 39.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1423.916074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.916074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.873453 (E_RNA) where: Base-Base interactions energy: -1009.751 where: short stacking energy: -448.054 Base-Backbone interact. energy: -2.202 local terms energy: -455.919978 where: bonds (distance) C4'-P energy: -86.113 bonds (distance) P-C4' energy: -72.894 flat angles C4'-P-C4' energy: -101.257 flat angles P-C4'-P energy: -68.660 tors. eta vs tors. theta energy: -126.996 Dist. restrs. and SS energy: 43.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1399.128979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.128979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.349534 (E_RNA) where: Base-Base interactions energy: -976.026 where: short stacking energy: -413.653 Base-Backbone interact. energy: -1.156 local terms energy: -468.167799 where: bonds (distance) C4'-P energy: -100.976 bonds (distance) P-C4' energy: -72.928 flat angles C4'-P-C4' energy: -93.091 flat angles P-C4'-P energy: -69.625 tors. eta vs tors. theta energy: -131.548 Dist. restrs. and SS energy: 46.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1364.529276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.529276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.151447 (E_RNA) where: Base-Base interactions energy: -953.217 where: short stacking energy: -394.280 Base-Backbone interact. energy: -2.070 local terms energy: -457.864641 where: bonds (distance) C4'-P energy: -83.549 bonds (distance) P-C4' energy: -84.898 flat angles C4'-P-C4' energy: -99.154 flat angles P-C4'-P energy: -62.467 tors. eta vs tors. theta energy: -127.796 Dist. restrs. and SS energy: 48.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1337.429311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.429311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.597138 (E_RNA) where: Base-Base interactions energy: -957.449 where: short stacking energy: -421.008 Base-Backbone interact. energy: 0.251 local terms energy: -421.398774 where: bonds (distance) C4'-P energy: -73.502 bonds (distance) P-C4' energy: -73.185 flat angles C4'-P-C4' energy: -95.708 flat angles P-C4'-P energy: -57.491 tors. eta vs tors. theta energy: -121.512 Dist. restrs. and SS energy: 41.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1233.619098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.619098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.633707 (E_RNA) where: Base-Base interactions energy: -869.285 where: short stacking energy: -352.486 Base-Backbone interact. energy: -3.375 local terms energy: -407.973936 where: bonds (distance) C4'-P energy: -77.987 bonds (distance) P-C4' energy: -92.275 flat angles C4'-P-C4' energy: -88.153 flat angles P-C4'-P energy: -45.298 tors. eta vs tors. theta energy: -104.260 Dist. restrs. and SS energy: 47.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1176.754881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.754881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.774361 (E_RNA) where: Base-Base interactions energy: -826.458 where: short stacking energy: -341.461 Base-Backbone interact. energy: 4.684 local terms energy: -403.000291 where: bonds (distance) C4'-P energy: -90.379 bonds (distance) P-C4' energy: -84.068 flat angles C4'-P-C4' energy: -85.636 flat angles P-C4'-P energy: -47.712 tors. eta vs tors. theta energy: -95.206 Dist. restrs. and SS energy: 48.019 (S_DIST_RNA) chem. 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: -1057.283967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.283967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.837951 (E_RNA) where: Base-Base interactions energy: -768.119 where: short stacking energy: -313.631 Base-Backbone interact. energy: 1.263 local terms energy: -342.981499 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -76.682 flat angles C4'-P-C4' energy: -73.366 flat angles P-C4'-P energy: -58.424 tors. eta vs tors. theta energy: -86.711 Dist. restrs. and SS energy: 52.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1049.089034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.089034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.364694 (E_RNA) where: Base-Base interactions energy: -740.154 where: short stacking energy: -314.610 Base-Backbone interact. energy: 3.480 local terms energy: -358.690941 where: bonds (distance) C4'-P energy: -59.245 bonds (distance) P-C4' energy: -65.163 flat angles C4'-P-C4' energy: -82.207 flat angles P-C4'-P energy: -59.470 tors. eta vs tors. theta energy: -92.606 Dist. restrs. and SS energy: 46.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1499.379574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.379574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.145905 (E_RNA) where: Base-Base interactions energy: -1041.226 where: short stacking energy: -463.531 Base-Backbone interact. energy: -1.664 local terms energy: -503.256166 where: bonds (distance) C4'-P energy: -89.564 bonds (distance) P-C4' energy: -90.985 flat angles C4'-P-C4' energy: -109.648 flat angles P-C4'-P energy: -75.325 tors. eta vs tors. theta energy: -137.734 Dist. restrs. and SS energy: 46.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1488.546964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.546964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.938615 (E_RNA) where: Base-Base interactions energy: -1033.975 where: short stacking energy: -456.367 Base-Backbone interact. energy: 0.668 local terms energy: -499.631576 where: bonds (distance) C4'-P energy: -93.480 bonds (distance) P-C4' energy: -80.904 flat angles C4'-P-C4' energy: -107.329 flat angles P-C4'-P energy: -72.088 tors. eta vs tors. theta energy: -145.830 Dist. restrs. and SS energy: 44.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1425.183683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.183683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.298880 (E_RNA) where: Base-Base interactions energy: -998.476 where: short stacking energy: -438.108 Base-Backbone interact. energy: -1.186 local terms energy: -469.637206 where: bonds (distance) C4'-P energy: -89.044 bonds (distance) P-C4' energy: -80.432 flat angles C4'-P-C4' energy: -97.586 flat angles P-C4'-P energy: -69.129 tors. eta vs tors. theta energy: -133.447 Dist. restrs. and SS energy: 44.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1368.511877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.511877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.986312 (E_RNA) where: Base-Base interactions energy: -956.093 where: short stacking energy: -413.386 Base-Backbone interact. energy: -1.038 local terms energy: -451.855652 where: bonds (distance) C4'-P energy: -75.434 bonds (distance) P-C4' energy: -87.995 flat angles C4'-P-C4' energy: -101.051 flat angles P-C4'-P energy: -61.600 tors. eta vs tors. theta energy: -125.775 Dist. restrs. and SS energy: 40.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1346.915569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.915569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.787557 (E_RNA) where: Base-Base interactions energy: -959.299 where: short stacking energy: -399.924 Base-Backbone interact. energy: -2.306 local terms energy: -429.181640 where: bonds (distance) C4'-P energy: -80.005 bonds (distance) P-C4' energy: -83.839 flat angles C4'-P-C4' energy: -82.587 flat angles P-C4'-P energy: -60.915 tors. eta vs tors. theta energy: -121.836 Dist. restrs. and SS energy: 43.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1301.208771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.208771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.810025 (E_RNA) where: Base-Base interactions energy: -921.532 where: short stacking energy: -386.567 Base-Backbone interact. energy: -0.756 local terms energy: -420.522585 where: bonds (distance) C4'-P energy: -67.928 bonds (distance) P-C4' energy: -83.806 flat angles C4'-P-C4' energy: -91.343 flat angles P-C4'-P energy: -58.600 tors. eta vs tors. theta energy: -118.845 Dist. restrs. and SS energy: 41.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1245.578783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.578783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.691559 (E_RNA) where: Base-Base interactions energy: -861.682 where: short stacking energy: -372.016 Base-Backbone interact. energy: -1.963 local terms energy: -426.046064 where: bonds (distance) C4'-P energy: -77.289 bonds (distance) P-C4' energy: -89.122 flat angles C4'-P-C4' energy: -85.741 flat angles P-C4'-P energy: -65.576 tors. eta vs tors. theta energy: -108.318 Dist. restrs. and SS energy: 44.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1234.738137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.738137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.277821 (E_RNA) where: Base-Base interactions energy: -883.364 where: short stacking energy: -353.244 Base-Backbone interact. energy: -2.893 local terms energy: -394.021308 where: bonds (distance) C4'-P energy: -64.329 bonds (distance) P-C4' energy: -73.535 flat angles C4'-P-C4' energy: -95.596 flat angles P-C4'-P energy: -52.303 tors. eta vs tors. theta energy: -108.259 Dist. restrs. and SS energy: 45.540 (S_DIST_RNA) chem. 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: -1062.887810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.887810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.822310 (E_RNA) where: Base-Base interactions energy: -781.972 where: short stacking energy: -315.942 Base-Backbone interact. energy: 9.292 local terms energy: -337.142663 where: bonds (distance) C4'-P energy: -65.467 bonds (distance) P-C4' energy: -56.712 flat angles C4'-P-C4' energy: -76.576 flat angles P-C4'-P energy: -48.333 tors. eta vs tors. theta energy: -90.055 Dist. restrs. and SS energy: 46.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1112.410059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.410059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.982595 (E_RNA) where: Base-Base interactions energy: -791.414 where: short stacking energy: -314.905 Base-Backbone interact. energy: -2.640 local terms energy: -359.928896 where: bonds (distance) C4'-P energy: -58.541 bonds (distance) P-C4' energy: -65.006 flat angles C4'-P-C4' energy: -87.912 flat angles P-C4'-P energy: -53.165 tors. eta vs tors. theta energy: -95.305 Dist. restrs. and SS energy: 41.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1509.588633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.588633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.361140 (E_RNA) where: Base-Base interactions energy: -1042.434 where: short stacking energy: -475.590 Base-Backbone interact. energy: 1.165 local terms energy: -507.092179 where: bonds (distance) C4'-P energy: -92.842 bonds (distance) P-C4' energy: -87.012 flat angles C4'-P-C4' energy: -108.900 flat angles P-C4'-P energy: -69.781 tors. eta vs tors. theta energy: -148.558 Dist. restrs. and SS energy: 38.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1479.493701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.493701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.313123 (E_RNA) where: Base-Base interactions energy: -1030.784 where: short stacking energy: -442.859 Base-Backbone interact. energy: -1.891 local terms energy: -493.638642 where: bonds (distance) C4'-P energy: -85.198 bonds (distance) P-C4' energy: -85.625 flat angles C4'-P-C4' energy: -104.635 flat angles P-C4'-P energy: -72.493 tors. eta vs tors. theta energy: -145.687 Dist. restrs. and SS energy: 46.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1449.288085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.288085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.753812 (E_RNA) where: Base-Base interactions energy: -997.354 where: short stacking energy: -439.723 Base-Backbone interact. energy: 0.799 local terms energy: -501.199104 where: bonds (distance) C4'-P energy: -93.579 bonds (distance) P-C4' energy: -84.033 flat angles C4'-P-C4' energy: -103.115 flat angles P-C4'-P energy: -79.876 tors. eta vs tors. theta energy: -140.597 Dist. restrs. and SS energy: 48.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1383.603490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.603490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.588847 (E_RNA) where: Base-Base interactions energy: -1004.801 where: short stacking energy: -405.230 Base-Backbone interact. energy: -1.102 local terms energy: -428.686364 where: bonds (distance) C4'-P energy: -82.708 bonds (distance) P-C4' energy: -85.154 flat angles C4'-P-C4' energy: -81.596 flat angles P-C4'-P energy: -61.958 tors. eta vs tors. theta energy: -117.270 Dist. restrs. and SS energy: 50.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1360.650051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.650051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.457477 (E_RNA) where: Base-Base interactions energy: -956.213 where: short stacking energy: -393.474 Base-Backbone interact. energy: -2.468 local terms energy: -446.776527 where: bonds (distance) C4'-P energy: -85.429 bonds (distance) P-C4' energy: -90.532 flat angles C4'-P-C4' energy: -87.799 flat angles P-C4'-P energy: -63.840 tors. eta vs tors. theta energy: -119.177 Dist. restrs. and SS energy: 44.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1323.978043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.978043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.871463 (E_RNA) where: Base-Base interactions energy: -921.864 where: short stacking energy: -397.003 Base-Backbone interact. energy: -2.357 local terms energy: -445.649663 where: bonds (distance) C4'-P energy: -78.278 bonds (distance) P-C4' energy: -83.800 flat angles C4'-P-C4' energy: -96.584 flat angles P-C4'-P energy: -63.717 tors. eta vs tors. theta energy: -123.270 Dist. restrs. and SS energy: 45.893 (S_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: -1279.478842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.478842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.617048 (E_RNA) where: Base-Base interactions energy: -911.846 where: short stacking energy: -382.879 Base-Backbone interact. energy: -2.881 local terms energy: -405.889628 where: bonds (distance) C4'-P energy: -70.828 bonds (distance) P-C4' energy: -74.441 flat angles C4'-P-C4' energy: -97.533 flat angles P-C4'-P energy: -47.153 tors. eta vs tors. theta energy: -115.934 Dist. restrs. and SS energy: 41.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1199.504792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.504792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.181911 (E_RNA) where: Base-Base interactions energy: -823.382 where: short stacking energy: -343.088 Base-Backbone interact. energy: 1.599 local terms energy: -420.398960 where: bonds (distance) C4'-P energy: -90.988 bonds (distance) P-C4' energy: -85.903 flat angles C4'-P-C4' energy: -80.976 flat angles P-C4'-P energy: -58.501 tors. eta vs tors. theta energy: -104.030 Dist. restrs. and SS energy: 42.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1087.165377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.165377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.891361 (E_RNA) where: Base-Base interactions energy: -787.504 where: short stacking energy: -314.341 Base-Backbone interact. energy: -1.403 local terms energy: -352.984153 where: bonds (distance) C4'-P energy: -71.653 bonds (distance) P-C4' energy: -75.057 flat angles C4'-P-C4' energy: -75.390 flat angles P-C4'-P energy: -46.872 tors. eta vs tors. theta energy: -84.012 Dist. restrs. and SS energy: 54.726 (S_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: 112 Temperature: 1.350000 Total energy: -1084.562859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.562859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.954667 (E_RNA) where: Base-Base interactions energy: -760.248 where: short stacking energy: -320.085 Base-Backbone interact. energy: 0.407 local terms energy: -371.113809 where: bonds (distance) C4'-P energy: -73.016 bonds (distance) P-C4' energy: -81.842 flat angles C4'-P-C4' energy: -71.293 flat angles P-C4'-P energy: -48.186 tors. eta vs tors. theta energy: -96.777 Dist. restrs. and SS energy: 46.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1507.555459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.555459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.952135 (E_RNA) where: Base-Base interactions energy: -1050.563 where: short stacking energy: -442.233 Base-Backbone interact. energy: -1.337 local terms energy: -499.052395 where: bonds (distance) C4'-P energy: -91.914 bonds (distance) P-C4' energy: -89.899 flat angles C4'-P-C4' energy: -106.220 flat angles P-C4'-P energy: -71.116 tors. eta vs tors. theta energy: -139.904 Dist. restrs. and SS energy: 43.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1477.105647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.105647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.292351 (E_RNA) where: Base-Base interactions energy: -1027.303 where: short stacking energy: -454.667 Base-Backbone interact. energy: -2.267 local terms energy: -493.722916 where: bonds (distance) C4'-P energy: -74.355 bonds (distance) P-C4' energy: -96.823 flat angles C4'-P-C4' energy: -110.007 flat angles P-C4'-P energy: -70.761 tors. eta vs tors. theta energy: -141.778 Dist. restrs. and SS energy: 46.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1445.958262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.958262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.785935 (E_RNA) where: Base-Base interactions energy: -1005.772 where: short stacking energy: -428.889 Base-Backbone interact. energy: -1.363 local terms energy: -484.651034 where: bonds (distance) C4'-P energy: -86.895 bonds (distance) P-C4' energy: -90.295 flat angles C4'-P-C4' energy: -97.087 flat angles P-C4'-P energy: -74.933 tors. eta vs tors. theta energy: -135.442 Dist. restrs. and SS energy: 45.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1393.656017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.656017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.151460 (E_RNA) where: Base-Base interactions energy: -971.340 where: short stacking energy: -411.287 Base-Backbone interact. energy: -1.077 local terms energy: -462.733982 where: bonds (distance) C4'-P energy: -94.301 bonds (distance) P-C4' energy: -86.649 flat angles C4'-P-C4' energy: -99.820 flat angles P-C4'-P energy: -59.771 tors. eta vs tors. theta energy: -122.192 Dist. restrs. and SS energy: 41.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1330.927574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.927574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.327734 (E_RNA) where: Base-Base interactions energy: -932.196 where: short stacking energy: -393.724 Base-Backbone interact. energy: -1.210 local terms energy: -438.921447 where: bonds (distance) C4'-P energy: -72.115 bonds (distance) P-C4' energy: -80.234 flat angles C4'-P-C4' energy: -99.033 flat angles P-C4'-P energy: -58.347 tors. eta vs tors. theta energy: -129.193 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: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1320.846276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.846276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.995699 (E_RNA) where: Base-Base interactions energy: -927.589 where: short stacking energy: -384.091 Base-Backbone interact. energy: -2.360 local terms energy: -437.046724 where: bonds (distance) C4'-P energy: -79.352 bonds (distance) P-C4' energy: -73.885 flat angles C4'-P-C4' energy: -95.531 flat angles P-C4'-P energy: -66.432 tors. eta vs tors. theta energy: -121.847 Dist. restrs. and SS energy: 46.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1277.076806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.076806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.736758 (E_RNA) where: Base-Base interactions energy: -893.668 where: short stacking energy: -375.247 Base-Backbone interact. energy: -0.563 local terms energy: -426.505855 where: bonds (distance) C4'-P energy: -81.735 bonds (distance) P-C4' energy: -73.879 flat angles C4'-P-C4' energy: -94.088 flat angles P-C4'-P energy: -57.028 tors. eta vs tors. theta energy: -119.777 Dist. restrs. and SS energy: 43.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1193.326593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.326593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.642691 (E_RNA) where: Base-Base interactions energy: -846.444 where: short stacking energy: -338.661 Base-Backbone interact. energy: 4.622 local terms energy: -394.820817 where: bonds (distance) C4'-P energy: -64.640 bonds (distance) P-C4' energy: -86.311 flat angles C4'-P-C4' energy: -74.711 flat angles P-C4'-P energy: -61.279 tors. eta vs tors. theta energy: -107.880 Dist. restrs. and SS energy: 43.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1116.380681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.380681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.623692 (E_RNA) where: Base-Base interactions energy: -806.102 where: short stacking energy: -311.689 Base-Backbone interact. energy: -0.661 local terms energy: -365.861202 where: bonds (distance) C4'-P energy: -72.368 bonds (distance) P-C4' energy: -74.157 flat angles C4'-P-C4' energy: -85.818 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -96.196 Dist. restrs. and SS energy: 56.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1069.682373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.682373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.074960 (E_RNA) where: Base-Base interactions energy: -764.012 where: short stacking energy: -336.530 Base-Backbone interact. energy: -1.206 local terms energy: -349.856818 where: bonds (distance) C4'-P energy: -63.438 bonds (distance) P-C4' energy: -62.849 flat angles C4'-P-C4' energy: -89.046 flat angles P-C4'-P energy: -53.033 tors. eta vs tors. theta energy: -81.491 Dist. restrs. and SS energy: 45.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1491.982674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.982674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.802865 (E_RNA) where: Base-Base interactions energy: -1019.069 where: short stacking energy: -443.755 Base-Backbone interact. energy: -2.396 local terms energy: -517.338368 where: bonds (distance) C4'-P energy: -100.401 bonds (distance) P-C4' energy: -88.320 flat angles C4'-P-C4' energy: -116.166 flat angles P-C4'-P energy: -68.012 tors. eta vs tors. theta energy: -144.440 Dist. restrs. and SS energy: 46.820 (S_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: 114 Temperature: 0.950000 Total energy: -1463.219130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.219130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.878992 (E_RNA) where: Base-Base interactions energy: -1029.729 where: short stacking energy: -437.880 Base-Backbone interact. energy: -2.317 local terms energy: -474.833511 where: bonds (distance) C4'-P energy: -84.108 bonds (distance) P-C4' energy: -83.754 flat angles C4'-P-C4' energy: -100.747 flat angles P-C4'-P energy: -71.646 tors. eta vs tors. theta energy: -134.578 Dist. restrs. and SS energy: 43.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1421.862580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.862580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.669132 (E_RNA) where: Base-Base interactions energy: -987.955 where: short stacking energy: -432.230 Base-Backbone interact. energy: -0.256 local terms energy: -481.457809 where: bonds (distance) C4'-P energy: -87.388 bonds (distance) P-C4' energy: -93.352 flat angles C4'-P-C4' energy: -95.520 flat angles P-C4'-P energy: -62.243 tors. eta vs tors. theta energy: -142.955 Dist. restrs. and SS energy: 47.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1403.056062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.056062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.564562 (E_RNA) where: Base-Base interactions energy: -985.542 where: short stacking energy: -425.363 Base-Backbone interact. energy: -2.146 local terms energy: -463.876737 where: bonds (distance) C4'-P energy: -93.243 bonds (distance) P-C4' energy: -83.278 flat angles C4'-P-C4' energy: -92.007 flat angles P-C4'-P energy: -67.445 tors. eta vs tors. theta energy: -127.904 Dist. restrs. and SS energy: 48.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1317.031576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.031576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.276245 (E_RNA) where: Base-Base interactions energy: -913.488 where: short stacking energy: -385.609 Base-Backbone interact. energy: -1.434 local terms energy: -441.353727 where: bonds (distance) C4'-P energy: -79.439 bonds (distance) P-C4' energy: -85.055 flat angles C4'-P-C4' energy: -86.976 flat angles P-C4'-P energy: -66.036 tors. eta vs tors. theta energy: -123.847 Dist. restrs. and SS energy: 39.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1332.161953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.161953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.146528 (E_RNA) where: Base-Base interactions energy: -925.483 where: short stacking energy: -385.096 Base-Backbone interact. energy: -1.287 local terms energy: -452.376726 where: bonds (distance) C4'-P energy: -74.936 bonds (distance) P-C4' energy: -79.001 flat angles C4'-P-C4' energy: -98.275 flat angles P-C4'-P energy: -73.172 tors. eta vs tors. theta energy: -126.993 Dist. restrs. and SS energy: 46.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1219.084285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.084285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.179793 (E_RNA) where: Base-Base interactions energy: -866.057 where: short stacking energy: -364.529 Base-Backbone interact. energy: -1.137 local terms energy: -395.986313 where: bonds (distance) C4'-P energy: -77.921 bonds (distance) P-C4' energy: -72.770 flat angles C4'-P-C4' energy: -85.110 flat angles P-C4'-P energy: -54.792 tors. eta vs tors. theta energy: -105.393 Dist. restrs. and SS energy: 44.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1203.987319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.987319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.987197 (E_RNA) where: Base-Base interactions energy: -875.079 where: short stacking energy: -376.706 Base-Backbone interact. energy: -2.309 local terms energy: -372.599520 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -74.513 flat angles C4'-P-C4' energy: -83.539 flat angles P-C4'-P energy: -59.400 tors. eta vs tors. theta energy: -103.304 Dist. restrs. and SS energy: 46.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1086.396969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.396969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.365284 (E_RNA) where: Base-Base interactions energy: -754.303 where: short stacking energy: -321.180 Base-Backbone interact. energy: -4.347 local terms energy: -376.714584 where: bonds (distance) C4'-P energy: -58.620 bonds (distance) P-C4' energy: -78.468 flat angles C4'-P-C4' energy: -86.330 flat angles P-C4'-P energy: -60.474 tors. eta vs tors. theta energy: -92.822 Dist. restrs. and SS energy: 48.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1037.917206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.917206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.683196 (E_RNA) where: Base-Base interactions energy: -735.901 where: short stacking energy: -311.901 Base-Backbone interact. energy: -1.712 local terms energy: -350.070313 where: bonds (distance) C4'-P energy: -62.773 bonds (distance) P-C4' energy: -78.736 flat angles C4'-P-C4' energy: -82.576 flat angles P-C4'-P energy: -41.329 tors. eta vs tors. theta energy: -84.656 Dist. restrs. and SS energy: 49.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1494.374877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.374877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.690051 (E_RNA) where: Base-Base interactions energy: -1047.003 where: short stacking energy: -439.290 Base-Backbone interact. energy: -0.092 local terms energy: -490.595268 where: bonds (distance) C4'-P energy: -87.788 bonds (distance) P-C4' energy: -92.572 flat angles C4'-P-C4' energy: -108.655 flat angles P-C4'-P energy: -68.107 tors. eta vs tors. theta energy: -133.474 Dist. restrs. and SS energy: 43.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1479.785808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.785808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.492835 (E_RNA) where: Base-Base interactions energy: -1040.860 where: short stacking energy: -467.959 Base-Backbone interact. energy: -2.215 local terms energy: -480.417544 where: bonds (distance) C4'-P energy: -75.454 bonds (distance) P-C4' energy: -90.581 flat angles C4'-P-C4' energy: -105.017 flat angles P-C4'-P energy: -67.370 tors. eta vs tors. theta energy: -141.995 Dist. restrs. and SS energy: 43.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1416.846502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.846502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.575157 (E_RNA) where: Base-Base interactions energy: -1001.778 where: short stacking energy: -424.168 Base-Backbone interact. energy: -1.054 local terms energy: -461.742985 where: bonds (distance) C4'-P energy: -85.741 bonds (distance) P-C4' energy: -89.254 flat angles C4'-P-C4' energy: -95.709 flat angles P-C4'-P energy: -66.035 tors. eta vs tors. theta energy: -125.003 Dist. restrs. and SS energy: 47.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1372.640647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.640647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.217095 (E_RNA) where: Base-Base interactions energy: -945.350 where: short stacking energy: -404.447 Base-Backbone interact. energy: -1.328 local terms energy: -467.539485 where: bonds (distance) C4'-P energy: -79.295 bonds (distance) P-C4' energy: -93.345 flat angles C4'-P-C4' energy: -96.515 flat angles P-C4'-P energy: -73.483 tors. eta vs tors. theta energy: -124.901 Dist. restrs. and SS energy: 41.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1337.182865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.182865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.506093 (E_RNA) where: Base-Base interactions energy: -934.699 where: short stacking energy: -392.462 Base-Backbone interact. energy: -1.407 local terms energy: -441.400500 where: bonds (distance) C4'-P energy: -77.631 bonds (distance) P-C4' energy: -82.116 flat angles C4'-P-C4' energy: -95.348 flat angles P-C4'-P energy: -66.656 tors. eta vs tors. theta energy: -119.650 Dist. restrs. and SS energy: 40.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1356.716134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.716134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.604183 (E_RNA) where: Base-Base interactions energy: -957.695 where: short stacking energy: -414.521 Base-Backbone interact. energy: -0.657 local terms energy: -443.252676 where: bonds (distance) C4'-P energy: -83.672 bonds (distance) P-C4' energy: -86.714 flat angles C4'-P-C4' energy: -94.036 flat angles P-C4'-P energy: -49.623 tors. eta vs tors. theta energy: -129.208 Dist. restrs. and SS energy: 44.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1256.307231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.307231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.608476 (E_RNA) where: Base-Base interactions energy: -874.746 where: short stacking energy: -367.014 Base-Backbone interact. energy: -0.175 local terms energy: -424.687045 where: bonds (distance) C4'-P energy: -77.851 bonds (distance) P-C4' energy: -82.732 flat angles C4'-P-C4' energy: -83.614 flat angles P-C4'-P energy: -70.725 tors. eta vs tors. theta energy: -109.764 Dist. restrs. and SS energy: 43.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1184.018649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.018649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.106602 (E_RNA) where: Base-Base interactions energy: -845.841 where: short stacking energy: -327.704 Base-Backbone interact. energy: -5.901 local terms energy: -382.364288 where: bonds (distance) C4'-P energy: -75.213 bonds (distance) P-C4' energy: -78.276 flat angles C4'-P-C4' energy: -73.365 flat angles P-C4'-P energy: -57.331 tors. eta vs tors. theta energy: -98.179 Dist. restrs. and SS energy: 50.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1094.622055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.622055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.685871 (E_RNA) where: Base-Base interactions energy: -763.341 where: short stacking energy: -330.093 Base-Backbone interact. energy: 1.095 local terms energy: -378.439940 where: bonds (distance) C4'-P energy: -63.380 bonds (distance) P-C4' energy: -69.391 flat angles C4'-P-C4' energy: -79.658 flat angles P-C4'-P energy: -64.619 tors. eta vs tors. theta energy: -101.392 Dist. restrs. and SS energy: 46.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1072.891884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.891884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.370624 (E_RNA) where: Base-Base interactions energy: -772.061 where: short stacking energy: -319.890 Base-Backbone interact. energy: 1.458 local terms energy: -357.767492 where: bonds (distance) C4'-P energy: -74.116 bonds (distance) P-C4' energy: -61.493 flat angles C4'-P-C4' energy: -72.834 flat angles P-C4'-P energy: -55.147 tors. eta vs tors. theta energy: -94.177 Dist. restrs. and SS energy: 55.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1514.128060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.128060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.863277 (E_RNA) where: Base-Base interactions energy: -1048.068 where: short stacking energy: -451.621 Base-Backbone interact. energy: -0.193 local terms energy: -507.601811 where: bonds (distance) C4'-P energy: -90.960 bonds (distance) P-C4' energy: -99.400 flat angles C4'-P-C4' energy: -103.048 flat angles P-C4'-P energy: -75.273 tors. eta vs tors. theta energy: -138.920 Dist. restrs. and SS energy: 41.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1463.638429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.638429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.560648 (E_RNA) where: Base-Base interactions energy: -1034.664 where: short stacking energy: -425.745 Base-Backbone interact. energy: 2.125 local terms energy: -484.021176 where: bonds (distance) C4'-P energy: -87.649 bonds (distance) P-C4' energy: -92.259 flat angles C4'-P-C4' energy: -106.468 flat angles P-C4'-P energy: -70.084 tors. eta vs tors. theta energy: -127.560 Dist. restrs. and SS energy: 52.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1406.347543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.347543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.873350 (E_RNA) where: Base-Base interactions energy: -996.527 where: short stacking energy: -428.306 Base-Backbone interact. energy: -2.532 local terms energy: -449.814151 where: bonds (distance) C4'-P energy: -80.135 bonds (distance) P-C4' energy: -77.104 flat angles C4'-P-C4' energy: -98.955 flat angles P-C4'-P energy: -66.125 tors. eta vs tors. theta energy: -127.495 Dist. restrs. and SS energy: 42.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1386.005461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.005461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.277027 (E_RNA) where: Base-Base interactions energy: -966.812 where: short stacking energy: -414.512 Base-Backbone interact. energy: -0.268 local terms energy: -466.197736 where: bonds (distance) C4'-P energy: -88.388 bonds (distance) P-C4' energy: -100.630 flat angles C4'-P-C4' energy: -90.453 flat angles P-C4'-P energy: -56.690 tors. eta vs tors. theta energy: -130.037 Dist. restrs. and SS energy: 47.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1316.211513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.211513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.065089 (E_RNA) where: Base-Base interactions energy: -910.857 where: short stacking energy: -380.427 Base-Backbone interact. energy: -1.973 local terms energy: -444.234568 where: bonds (distance) C4'-P energy: -77.044 bonds (distance) P-C4' energy: -80.704 flat angles C4'-P-C4' energy: -91.502 flat angles P-C4'-P energy: -74.230 tors. eta vs tors. theta energy: -120.755 Dist. restrs. and SS energy: 40.854 (S_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: 116 Temperature: 1.150000 Total energy: -1324.547818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.547818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.194534 (E_RNA) where: Base-Base interactions energy: -950.886 where: short stacking energy: -408.976 Base-Backbone interact. energy: 0.326 local terms energy: -416.634732 where: bonds (distance) C4'-P energy: -76.251 bonds (distance) P-C4' energy: -60.228 flat angles C4'-P-C4' energy: -97.056 flat angles P-C4'-P energy: -62.235 tors. eta vs tors. theta energy: -120.864 Dist. restrs. and SS energy: 42.647 (S_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: -1210.412677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.412677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.576268 (E_RNA) where: Base-Base interactions energy: -856.377 where: short stacking energy: -358.396 Base-Backbone interact. energy: 1.686 local terms energy: -396.885664 where: bonds (distance) C4'-P energy: -77.741 bonds (distance) P-C4' energy: -74.634 flat angles C4'-P-C4' energy: -88.986 flat angles P-C4'-P energy: -54.473 tors. eta vs tors. theta energy: -101.052 Dist. restrs. and SS energy: 41.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1189.047461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.047461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.238556 (E_RNA) where: Base-Base interactions energy: -841.795 where: short stacking energy: -357.891 Base-Backbone interact. energy: -2.358 local terms energy: -390.085381 where: bonds (distance) C4'-P energy: -70.175 bonds (distance) P-C4' energy: -77.466 flat angles C4'-P-C4' energy: -84.397 flat angles P-C4'-P energy: -56.209 tors. eta vs tors. theta energy: -101.838 Dist. restrs. and SS energy: 45.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1104.581975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.581975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.843669 (E_RNA) where: Base-Base interactions energy: -802.483 where: short stacking energy: -326.573 Base-Backbone interact. energy: 1.607 local terms energy: -352.968077 where: bonds (distance) C4'-P energy: -64.277 bonds (distance) P-C4' energy: -72.588 flat angles C4'-P-C4' energy: -77.638 flat angles P-C4'-P energy: -41.685 tors. eta vs tors. theta energy: -96.781 Dist. restrs. and SS energy: 49.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1049.058524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.058524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.724815 (E_RNA) where: Base-Base interactions energy: -777.551 where: short stacking energy: -300.304 Base-Backbone interact. energy: 5.743 local terms energy: -330.917025 where: bonds (distance) C4'-P energy: -51.133 bonds (distance) P-C4' energy: -80.423 flat angles C4'-P-C4' energy: -77.200 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -88.879 Dist. restrs. and SS energy: 53.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1514.188257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.188257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.353835 (E_RNA) where: Base-Base interactions energy: -1042.987 where: short stacking energy: -474.869 Base-Backbone interact. energy: -1.656 local terms energy: -515.710466 where: bonds (distance) C4'-P energy: -88.433 bonds (distance) P-C4' energy: -97.417 flat angles C4'-P-C4' energy: -112.200 flat angles P-C4'-P energy: -75.265 tors. eta vs tors. theta energy: -142.395 Dist. restrs. and SS energy: 46.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1453.854248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.854248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.819075 (E_RNA) where: Base-Base interactions energy: -1011.225 where: short stacking energy: -438.345 Base-Backbone interact. energy: -0.562 local terms energy: -492.031860 where: bonds (distance) C4'-P energy: -90.806 bonds (distance) P-C4' energy: -97.641 flat angles C4'-P-C4' energy: -101.606 flat angles P-C4'-P energy: -65.771 tors. eta vs tors. theta energy: -136.207 Dist. restrs. and SS energy: 49.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1448.787574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.787574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.929692 (E_RNA) where: Base-Base interactions energy: -1013.706 where: short stacking energy: -434.158 Base-Backbone interact. energy: -3.358 local terms energy: -476.865041 where: bonds (distance) C4'-P energy: -84.051 bonds (distance) P-C4' energy: -97.315 flat angles C4'-P-C4' energy: -94.010 flat angles P-C4'-P energy: -69.431 tors. eta vs tors. theta energy: -132.058 Dist. restrs. and SS energy: 45.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1398.649138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.649138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.554934 (E_RNA) where: Base-Base interactions energy: -983.679 where: short stacking energy: -411.081 Base-Backbone interact. energy: -1.696 local terms energy: -457.179404 where: bonds (distance) C4'-P energy: -82.667 bonds (distance) P-C4' energy: -98.984 flat angles C4'-P-C4' energy: -94.109 flat angles P-C4'-P energy: -69.108 tors. eta vs tors. theta energy: -112.311 Dist. restrs. and SS energy: 43.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1313.666771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.666771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.361606 (E_RNA) where: Base-Base interactions energy: -921.640 where: short stacking energy: -395.027 Base-Backbone interact. energy: -3.319 local terms energy: -430.402409 where: bonds (distance) C4'-P energy: -89.281 bonds (distance) P-C4' energy: -69.654 flat angles C4'-P-C4' energy: -95.045 flat angles P-C4'-P energy: -62.784 tors. eta vs tors. theta energy: -113.639 Dist. restrs. and SS energy: 41.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1329.555248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.555248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.616761 (E_RNA) where: Base-Base interactions energy: -940.131 where: short stacking energy: -384.212 Base-Backbone interact. energy: -0.842 local terms energy: -430.644303 where: bonds (distance) C4'-P energy: -70.182 bonds (distance) P-C4' energy: -80.135 flat angles C4'-P-C4' energy: -85.671 flat angles P-C4'-P energy: -72.557 tors. eta vs tors. theta energy: -122.099 Dist. restrs. and SS energy: 42.062 (S_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: -1279.475333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.475333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.296050 (E_RNA) where: Base-Base interactions energy: -893.530 where: short stacking energy: -370.987 Base-Backbone interact. energy: 0.078 local terms energy: -425.844018 where: bonds (distance) C4'-P energy: -82.641 bonds (distance) P-C4' energy: -77.793 flat angles C4'-P-C4' energy: -85.624 flat angles P-C4'-P energy: -65.747 tors. eta vs tors. theta energy: -114.039 Dist. restrs. and SS energy: 39.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1154.475951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.475951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.172155 (E_RNA) where: Base-Base interactions energy: -830.168 where: short stacking energy: -349.463 Base-Backbone interact. energy: -1.715 local terms energy: -370.289675 where: bonds (distance) C4'-P energy: -75.270 bonds (distance) P-C4' energy: -66.578 flat angles C4'-P-C4' energy: -83.512 flat angles P-C4'-P energy: -41.997 tors. eta vs tors. theta energy: -102.933 Dist. restrs. and SS energy: 47.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1169.519988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.519988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.954272 (E_RNA) where: Base-Base interactions energy: -841.941 where: short stacking energy: -326.563 Base-Backbone interact. energy: 2.078 local terms energy: -373.090932 where: bonds (distance) C4'-P energy: -70.700 bonds (distance) P-C4' energy: -67.555 flat angles C4'-P-C4' energy: -93.001 flat angles P-C4'-P energy: -57.642 tors. eta vs tors. theta energy: -84.192 Dist. restrs. and SS energy: 43.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1046.176128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.176128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.643105 (E_RNA) where: Base-Base interactions energy: -746.092 where: short stacking energy: -297.947 Base-Backbone interact. energy: -1.948 local terms energy: -348.602869 where: bonds (distance) C4'-P energy: -75.821 bonds (distance) P-C4' energy: -72.459 flat angles C4'-P-C4' energy: -70.729 flat angles P-C4'-P energy: -44.952 tors. eta vs tors. theta energy: -84.642 Dist. restrs. and SS energy: 50.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1485.170029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.170029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.365831 (E_RNA) where: Base-Base interactions energy: -1054.183 where: short stacking energy: -456.810 Base-Backbone interact. energy: -1.971 local terms energy: -471.211179 where: bonds (distance) C4'-P energy: -88.713 bonds (distance) P-C4' energy: -94.296 flat angles C4'-P-C4' energy: -95.405 flat angles P-C4'-P energy: -57.907 tors. eta vs tors. theta energy: -134.891 Dist. restrs. and SS energy: 42.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1456.262700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.262700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.620355 (E_RNA) where: Base-Base interactions energy: -1021.446 where: short stacking energy: -441.791 Base-Backbone interact. energy: 1.944 local terms energy: -482.118824 where: bonds (distance) C4'-P energy: -81.016 bonds (distance) P-C4' energy: -84.303 flat angles C4'-P-C4' energy: -104.343 flat angles P-C4'-P energy: -75.029 tors. eta vs tors. theta energy: -137.427 Dist. restrs. and SS energy: 45.358 (S_DIST_RNA) chem. 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: -1419.858145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.858145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.365017 (E_RNA) where: Base-Base interactions energy: -998.622 where: short stacking energy: -430.693 Base-Backbone interact. energy: -2.290 local terms energy: -465.452158 where: bonds (distance) C4'-P energy: -80.204 bonds (distance) P-C4' energy: -88.660 flat angles C4'-P-C4' energy: -96.294 flat angles P-C4'-P energy: -71.171 tors. eta vs tors. theta energy: -129.123 Dist. restrs. and SS energy: 46.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1380.639291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.639291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.575659 (E_RNA) where: Base-Base interactions energy: -983.140 where: short stacking energy: -417.894 Base-Backbone interact. energy: 4.155 local terms energy: -443.591184 where: bonds (distance) C4'-P energy: -75.837 bonds (distance) P-C4' energy: -72.181 flat angles C4'-P-C4' energy: -103.141 flat angles P-C4'-P energy: -62.070 tors. eta vs tors. theta energy: -130.363 Dist. restrs. and SS energy: 41.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1354.171574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.171574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.967543 (E_RNA) where: Base-Base interactions energy: -948.245 where: short stacking energy: -398.361 Base-Backbone interact. energy: -1.350 local terms energy: -448.373036 where: bonds (distance) C4'-P energy: -84.301 bonds (distance) P-C4' energy: -84.560 flat angles C4'-P-C4' energy: -87.018 flat angles P-C4'-P energy: -67.547 tors. eta vs tors. theta energy: -124.946 Dist. restrs. and SS energy: 43.796 (S_DIST_RNA) chem. 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: -1325.817359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.817359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.238363 (E_RNA) where: Base-Base interactions energy: -939.178 where: short stacking energy: -405.896 Base-Backbone interact. energy: 1.039 local terms energy: -431.099429 where: bonds (distance) C4'-P energy: -82.699 bonds (distance) P-C4' energy: -76.924 flat angles C4'-P-C4' energy: -93.303 flat angles P-C4'-P energy: -54.713 tors. eta vs tors. theta energy: -123.460 Dist. restrs. and SS energy: 43.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1293.545632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.545632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.416741 (E_RNA) where: Base-Base interactions energy: -917.292 where: short stacking energy: -385.395 Base-Backbone interact. energy: 1.638 local terms energy: -419.762500 where: bonds (distance) C4'-P energy: -66.558 bonds (distance) P-C4' energy: -89.001 flat angles C4'-P-C4' energy: -82.064 flat angles P-C4'-P energy: -68.318 tors. eta vs tors. theta energy: -113.821 Dist. restrs. and SS energy: 41.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1131.506333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.506333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.575447 (E_RNA) where: Base-Base interactions energy: -827.135 where: short stacking energy: -336.865 Base-Backbone interact. energy: 0.525 local terms energy: -352.965574 where: bonds (distance) C4'-P energy: -55.426 bonds (distance) P-C4' energy: -68.483 flat angles C4'-P-C4' energy: -83.739 flat angles P-C4'-P energy: -52.761 tors. eta vs tors. theta energy: -92.558 Dist. restrs. and SS energy: 48.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1129.900928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.900928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.634332 (E_RNA) where: Base-Base interactions energy: -812.576 where: short stacking energy: -329.006 Base-Backbone interact. energy: -2.029 local terms energy: -356.029418 where: bonds (distance) C4'-P energy: -50.941 bonds (distance) P-C4' energy: -72.376 flat angles C4'-P-C4' energy: -94.807 flat angles P-C4'-P energy: -43.855 tors. eta vs tors. theta energy: -94.050 Dist. restrs. and SS energy: 40.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1032.304132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.304132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.226070 (E_RNA) where: Base-Base interactions energy: -731.366 where: short stacking energy: -312.741 Base-Backbone interact. energy: -0.099 local terms energy: -349.761105 where: bonds (distance) C4'-P energy: -75.426 bonds (distance) P-C4' energy: -66.267 flat angles C4'-P-C4' energy: -81.464 flat angles P-C4'-P energy: -40.410 tors. eta vs tors. theta energy: -86.195 Dist. restrs. and SS energy: 48.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1509.685785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.685785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.612232 (E_RNA) where: Base-Base interactions energy: -1047.381 where: short stacking energy: -458.686 Base-Backbone interact. energy: -3.100 local terms energy: -501.131915 where: bonds (distance) C4'-P energy: -90.659 bonds (distance) P-C4' energy: -98.673 flat angles C4'-P-C4' energy: -98.395 flat angles P-C4'-P energy: -67.099 tors. eta vs tors. theta energy: -146.307 Dist. restrs. and SS energy: 41.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1449.655977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.655977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.569262 (E_RNA) where: Base-Base interactions energy: -1035.711 where: short stacking energy: -448.831 Base-Backbone interact. energy: -1.371 local terms energy: -462.487153 where: bonds (distance) C4'-P energy: -71.129 bonds (distance) P-C4' energy: -80.344 flat angles C4'-P-C4' energy: -102.843 flat angles P-C4'-P energy: -72.454 tors. eta vs tors. theta energy: -135.717 Dist. restrs. and SS energy: 49.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1413.291960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.291960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.718920 (E_RNA) where: Base-Base interactions energy: -973.670 where: short stacking energy: -427.771 Base-Backbone interact. energy: -1.819 local terms energy: -481.229973 where: bonds (distance) C4'-P energy: -90.964 bonds (distance) P-C4' energy: -85.803 flat angles C4'-P-C4' energy: -101.479 flat angles P-C4'-P energy: -66.621 tors. eta vs tors. theta energy: -136.363 Dist. restrs. and SS energy: 43.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1407.302523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.302523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.450011 (E_RNA) where: Base-Base interactions energy: -988.833 where: short stacking energy: -414.769 Base-Backbone interact. energy: -0.862 local terms energy: -460.754946 where: bonds (distance) C4'-P energy: -85.281 bonds (distance) P-C4' energy: -81.246 flat angles C4'-P-C4' energy: -100.392 flat angles P-C4'-P energy: -63.243 tors. eta vs tors. theta energy: -130.593 Dist. restrs. and SS energy: 43.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1369.858503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.858503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.034606 (E_RNA) where: Base-Base interactions energy: -961.204 where: short stacking energy: -417.919 Base-Backbone interact. energy: -0.015 local terms energy: -452.815194 where: bonds (distance) C4'-P energy: -87.382 bonds (distance) P-C4' energy: -86.420 flat angles C4'-P-C4' energy: -101.149 flat angles P-C4'-P energy: -56.164 tors. eta vs tors. theta energy: -121.700 Dist. restrs. and SS energy: 44.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1289.920775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.920775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.342393 (E_RNA) where: Base-Base interactions energy: -920.515 where: short stacking energy: -395.703 Base-Backbone interact. energy: -0.216 local terms energy: -413.611301 where: bonds (distance) C4'-P energy: -80.182 bonds (distance) P-C4' energy: -57.045 flat angles C4'-P-C4' energy: -88.958 flat angles P-C4'-P energy: -60.517 tors. eta vs tors. theta energy: -126.909 Dist. restrs. and SS energy: 44.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1240.785970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.785970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.710876 (E_RNA) where: Base-Base interactions energy: -877.847 where: short stacking energy: -358.301 Base-Backbone interact. energy: 4.042 local terms energy: -407.905681 where: bonds (distance) C4'-P energy: -71.984 bonds (distance) P-C4' energy: -90.842 flat angles C4'-P-C4' energy: -84.176 flat angles P-C4'-P energy: -49.419 tors. eta vs tors. theta energy: -111.483 Dist. restrs. and SS energy: 40.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1145.101327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.101327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.710007 (E_RNA) where: Base-Base interactions energy: -814.000 where: short stacking energy: -330.823 Base-Backbone interact. energy: -1.553 local terms energy: -372.156912 where: bonds (distance) C4'-P energy: -62.086 bonds (distance) P-C4' energy: -78.807 flat angles C4'-P-C4' energy: -77.214 flat angles P-C4'-P energy: -55.227 tors. eta vs tors. theta energy: -98.822 Dist. restrs. and SS energy: 42.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1099.759005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.759005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.133325 (E_RNA) where: Base-Base interactions energy: -787.148 where: short stacking energy: -301.968 Base-Backbone interact. energy: -2.631 local terms energy: -358.354569 where: bonds (distance) C4'-P energy: -66.142 bonds (distance) P-C4' energy: -71.392 flat angles C4'-P-C4' energy: -86.632 flat angles P-C4'-P energy: -61.237 tors. eta vs tors. theta energy: -72.952 Dist. restrs. and SS energy: 48.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -989.176039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.176039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.331573 (E_RNA) where: Base-Base interactions energy: -691.358 where: short stacking energy: -278.715 Base-Backbone interact. energy: 0.448 local terms energy: -350.422105 where: bonds (distance) C4'-P energy: -61.037 bonds (distance) P-C4' energy: -73.865 flat angles C4'-P-C4' energy: -76.077 flat angles P-C4'-P energy: -63.298 tors. eta vs tors. theta energy: -76.145 Dist. restrs. and SS energy: 52.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1515.770863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.770863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.743773 (E_RNA) where: Base-Base interactions energy: -1052.937 where: short stacking energy: -465.755 Base-Backbone interact. energy: -1.193 local terms energy: -507.613804 where: bonds (distance) C4'-P energy: -96.961 bonds (distance) P-C4' energy: -89.700 flat angles C4'-P-C4' energy: -99.484 flat angles P-C4'-P energy: -76.695 tors. eta vs tors. theta energy: -144.773 Dist. restrs. and SS energy: 45.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1442.559716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.559716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.087358 (E_RNA) where: Base-Base interactions energy: -1004.767 where: short stacking energy: -436.364 Base-Backbone interact. energy: -1.171 local terms energy: -485.149442 where: bonds (distance) C4'-P energy: -81.353 bonds (distance) P-C4' energy: -97.541 flat angles C4'-P-C4' energy: -99.930 flat angles P-C4'-P energy: -64.096 tors. eta vs tors. theta energy: -142.229 Dist. restrs. and SS energy: 48.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1419.717794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.717794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.324916 (E_RNA) where: Base-Base interactions energy: -1003.862 where: short stacking energy: -432.029 Base-Backbone interact. energy: -3.838 local terms energy: -454.623979 where: bonds (distance) C4'-P energy: -86.194 bonds (distance) P-C4' energy: -85.054 flat angles C4'-P-C4' energy: -95.164 flat angles P-C4'-P energy: -53.586 tors. eta vs tors. theta energy: -134.626 Dist. restrs. and SS energy: 42.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1361.736787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.736787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.377035 (E_RNA) where: Base-Base interactions energy: -992.248 where: short stacking energy: -402.435 Base-Backbone interact. energy: 0.711 local terms energy: -420.839980 where: bonds (distance) C4'-P energy: -92.926 bonds (distance) P-C4' energy: -80.066 flat angles C4'-P-C4' energy: -82.239 flat angles P-C4'-P energy: -62.297 tors. eta vs tors. theta energy: -103.313 Dist. restrs. and SS energy: 50.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1350.159630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.159630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.442307 (E_RNA) where: Base-Base interactions energy: -968.757 where: short stacking energy: -407.470 Base-Backbone interact. energy: 0.294 local terms energy: -426.978630 where: bonds (distance) C4'-P energy: -75.526 bonds (distance) P-C4' energy: -74.904 flat angles C4'-P-C4' energy: -89.485 flat angles P-C4'-P energy: -64.416 tors. eta vs tors. theta energy: -122.647 Dist. restrs. and SS energy: 45.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1294.403502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.403502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.473707 (E_RNA) where: Base-Base interactions energy: -918.928 where: short stacking energy: -386.904 Base-Backbone interact. energy: 6.094 local terms energy: -421.640258 where: bonds (distance) C4'-P energy: -77.597 bonds (distance) P-C4' energy: -86.005 flat angles C4'-P-C4' energy: -90.463 flat angles P-C4'-P energy: -60.491 tors. eta vs tors. theta energy: -107.085 Dist. restrs. and SS energy: 40.070 (S_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: 120 Temperature: 1.200000 Total energy: -1259.545671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.545671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.052503 (E_RNA) where: Base-Base interactions energy: -888.600 where: short stacking energy: -368.170 Base-Backbone interact. energy: 1.040 local terms energy: -414.493318 where: bonds (distance) C4'-P energy: -74.373 bonds (distance) P-C4' energy: -84.504 flat angles C4'-P-C4' energy: -88.214 flat angles P-C4'-P energy: -61.602 tors. eta vs tors. theta energy: -105.801 Dist. restrs. and SS energy: 42.507 (S_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: 120 Temperature: 1.250000 Total energy: -1166.291664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.291664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.535525 (E_RNA) where: Base-Base interactions energy: -847.011 where: short stacking energy: -361.147 Base-Backbone interact. energy: 0.097 local terms energy: -371.620841 where: bonds (distance) C4'-P energy: -60.556 bonds (distance) P-C4' energy: -65.932 flat angles C4'-P-C4' energy: -88.573 flat angles P-C4'-P energy: -61.350 tors. eta vs tors. theta energy: -95.211 Dist. restrs. and SS energy: 52.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1092.732317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.732317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.351937 (E_RNA) where: Base-Base interactions energy: -798.539 where: short stacking energy: -336.704 Base-Backbone interact. energy: -3.346 local terms energy: -359.466601 where: bonds (distance) C4'-P energy: -61.202 bonds (distance) P-C4' energy: -79.822 flat angles C4'-P-C4' energy: -77.254 flat angles P-C4'-P energy: -47.614 tors. eta vs tors. theta energy: -93.575 Dist. restrs. and SS energy: 68.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1092.521974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.521974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.403169 (E_RNA) where: Base-Base interactions energy: -769.348 where: short stacking energy: -321.375 Base-Backbone interact. energy: -1.109 local terms energy: -369.945752 where: bonds (distance) C4'-P energy: -85.662 bonds (distance) P-C4' energy: -76.036 flat angles C4'-P-C4' energy: -85.367 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -89.074 Dist. restrs. and SS energy: 47.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1506.002393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.002393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.717661 (E_RNA) where: Base-Base interactions energy: -1048.748 where: short stacking energy: -458.294 Base-Backbone interact. energy: -0.210 local terms energy: -500.759316 where: bonds (distance) C4'-P energy: -101.674 bonds (distance) P-C4' energy: -85.955 flat angles C4'-P-C4' energy: -108.108 flat angles P-C4'-P energy: -62.583 tors. eta vs tors. theta energy: -142.440 Dist. restrs. and SS energy: 43.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1459.019187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.019187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.906928 (E_RNA) where: Base-Base interactions energy: -1029.572 where: short stacking energy: -446.950 Base-Backbone interact. energy: -2.271 local terms energy: -469.063421 where: bonds (distance) C4'-P energy: -85.570 bonds (distance) P-C4' energy: -79.965 flat angles C4'-P-C4' energy: -91.943 flat angles P-C4'-P energy: -83.400 tors. eta vs tors. theta energy: -128.185 Dist. restrs. and SS energy: 41.888 (S_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: 121 Temperature: 1.000000 Total energy: -1439.500739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.500739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.052303 (E_RNA) where: Base-Base interactions energy: -1009.869 where: short stacking energy: -418.916 Base-Backbone interact. energy: -1.675 local terms energy: -474.508169 where: bonds (distance) C4'-P energy: -81.238 bonds (distance) P-C4' energy: -94.343 flat angles C4'-P-C4' energy: -97.577 flat angles P-C4'-P energy: -70.015 tors. eta vs tors. theta energy: -131.336 Dist. restrs. and SS energy: 46.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1387.675983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.675983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.065525 (E_RNA) where: Base-Base interactions energy: -987.861 where: short stacking energy: -391.896 Base-Backbone interact. energy: 1.639 local terms energy: -448.842897 where: bonds (distance) C4'-P energy: -82.602 bonds (distance) P-C4' energy: -74.941 flat angles C4'-P-C4' energy: -104.808 flat angles P-C4'-P energy: -73.492 tors. eta vs tors. theta energy: -112.999 Dist. restrs. and SS energy: 47.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1344.563877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.563877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.369856 (E_RNA) where: Base-Base interactions energy: -943.982 where: short stacking energy: -411.020 Base-Backbone interact. energy: -1.723 local terms energy: -440.664920 where: bonds (distance) C4'-P energy: -80.424 bonds (distance) P-C4' energy: -76.659 flat angles C4'-P-C4' energy: -100.394 flat angles P-C4'-P energy: -61.164 tors. eta vs tors. theta energy: -122.025 Dist. restrs. and SS energy: 41.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1311.246558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.246558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.581846 (E_RNA) where: Base-Base interactions energy: -909.961 where: short stacking energy: -393.678 Base-Backbone interact. energy: -0.969 local terms energy: -440.651409 where: bonds (distance) C4'-P energy: -79.585 bonds (distance) P-C4' energy: -77.819 flat angles C4'-P-C4' energy: -94.590 flat angles P-C4'-P energy: -71.619 tors. eta vs tors. theta energy: -117.038 Dist. restrs. and SS energy: 40.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1264.516228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.516228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.261531 (E_RNA) where: Base-Base interactions energy: -934.991 where: short stacking energy: -376.213 Base-Backbone interact. energy: 4.689 local terms energy: -378.958989 where: bonds (distance) C4'-P energy: -64.930 bonds (distance) P-C4' energy: -74.098 flat angles C4'-P-C4' energy: -84.299 flat angles P-C4'-P energy: -49.280 tors. eta vs tors. theta energy: -106.351 Dist. restrs. and SS energy: 44.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1156.222862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.222862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.815746 (E_RNA) where: Base-Base interactions energy: -830.059 where: short stacking energy: -332.091 Base-Backbone interact. energy: -3.972 local terms energy: -364.785545 where: bonds (distance) C4'-P energy: -74.637 bonds (distance) P-C4' energy: -73.393 flat angles C4'-P-C4' energy: -67.906 flat angles P-C4'-P energy: -47.940 tors. eta vs tors. theta energy: -100.910 Dist. restrs. and SS energy: 42.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1115.135655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.135655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.328607 (E_RNA) where: Base-Base interactions energy: -769.775 where: short stacking energy: -321.917 Base-Backbone interact. energy: 0.262 local terms energy: -386.815852 where: bonds (distance) C4'-P energy: -75.294 bonds (distance) P-C4' energy: -89.218 flat angles C4'-P-C4' energy: -82.906 flat angles P-C4'-P energy: -47.515 tors. eta vs tors. theta energy: -91.883 Dist. restrs. and SS energy: 41.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1053.026191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.026191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.691053 (E_RNA) where: Base-Base interactions energy: -756.913 where: short stacking energy: -297.274 Base-Backbone interact. energy: -1.396 local terms energy: -344.381716 where: bonds (distance) C4'-P energy: -62.852 bonds (distance) P-C4' energy: -74.919 flat angles C4'-P-C4' energy: -89.705 flat angles P-C4'-P energy: -42.505 tors. eta vs tors. theta energy: -74.400 Dist. restrs. and SS energy: 49.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1517.367504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.367504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.546844 (E_RNA) where: Base-Base interactions energy: -1051.958 where: short stacking energy: -469.889 Base-Backbone interact. energy: 0.616 local terms energy: -507.205564 where: bonds (distance) C4'-P energy: -87.179 bonds (distance) P-C4' energy: -89.349 flat angles C4'-P-C4' energy: -106.765 flat angles P-C4'-P energy: -73.125 tors. eta vs tors. theta energy: -150.787 Dist. restrs. and SS energy: 41.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1476.446064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.446064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.287201 (E_RNA) where: Base-Base interactions energy: -1027.935 where: short stacking energy: -446.873 Base-Backbone interact. energy: 1.682 local terms energy: -494.033998 where: bonds (distance) C4'-P energy: -87.868 bonds (distance) P-C4' energy: -84.717 flat angles C4'-P-C4' energy: -106.547 flat angles P-C4'-P energy: -77.399 tors. eta vs tors. theta energy: -137.503 Dist. restrs. and SS energy: 43.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1415.738998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.738998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.216025 (E_RNA) where: Base-Base interactions energy: -985.918 where: short stacking energy: -420.783 Base-Backbone interact. energy: -0.946 local terms energy: -472.351949 where: bonds (distance) C4'-P energy: -81.731 bonds (distance) P-C4' energy: -95.047 flat angles C4'-P-C4' energy: -101.279 flat angles P-C4'-P energy: -59.661 tors. eta vs tors. theta energy: -134.632 Dist. restrs. and SS energy: 43.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1402.780303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.780303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.976206 (E_RNA) where: Base-Base interactions energy: -991.901 where: short stacking energy: -421.333 Base-Backbone interact. energy: -2.471 local terms energy: -452.603339 where: bonds (distance) C4'-P energy: -78.876 bonds (distance) P-C4' energy: -73.667 flat angles C4'-P-C4' energy: -101.066 flat angles P-C4'-P energy: -71.311 tors. eta vs tors. theta energy: -127.682 Dist. restrs. and SS energy: 44.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1340.452278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.452278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.037794 (E_RNA) where: Base-Base interactions energy: -959.421 where: short stacking energy: -389.267 Base-Backbone interact. energy: -0.671 local terms energy: -423.945791 where: bonds (distance) C4'-P energy: -81.556 bonds (distance) P-C4' energy: -82.239 flat angles C4'-P-C4' energy: -93.223 flat angles P-C4'-P energy: -58.899 tors. eta vs tors. theta energy: -108.029 Dist. restrs. and SS energy: 43.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1307.104496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.104496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.942386 (E_RNA) where: Base-Base interactions energy: -927.946 where: short stacking energy: -380.177 Base-Backbone interact. energy: 1.223 local terms energy: -427.220046 where: bonds (distance) C4'-P energy: -85.468 bonds (distance) P-C4' energy: -76.518 flat angles C4'-P-C4' energy: -86.225 flat angles P-C4'-P energy: -64.928 tors. eta vs tors. theta energy: -114.081 Dist. restrs. and SS energy: 46.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1284.261445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.261445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.132420 (E_RNA) where: Base-Base interactions energy: -915.442 where: short stacking energy: -377.955 Base-Backbone interact. energy: -0.746 local terms energy: -416.943969 where: bonds (distance) C4'-P energy: -74.425 bonds (distance) P-C4' energy: -73.641 flat angles C4'-P-C4' energy: -86.295 flat angles P-C4'-P energy: -70.166 tors. eta vs tors. theta energy: -112.418 Dist. restrs. and SS energy: 48.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1157.735511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.735511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.343784 (E_RNA) where: Base-Base interactions energy: -823.208 where: short stacking energy: -341.033 Base-Backbone interact. energy: -1.606 local terms energy: -379.530420 where: bonds (distance) C4'-P energy: -76.789 bonds (distance) P-C4' energy: -69.462 flat angles C4'-P-C4' energy: -75.390 flat angles P-C4'-P energy: -53.791 tors. eta vs tors. theta energy: -104.099 Dist. restrs. and SS energy: 46.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1116.117583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.117583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.173257 (E_RNA) where: Base-Base interactions energy: -819.305 where: short stacking energy: -343.934 Base-Backbone interact. energy: -2.215 local terms energy: -336.653409 where: bonds (distance) C4'-P energy: -73.225 bonds (distance) P-C4' energy: -66.232 flat angles C4'-P-C4' energy: -72.710 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -91.534 Dist. restrs. and SS energy: 42.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -995.974830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.974830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.574212 (E_RNA) where: Base-Base interactions energy: -669.652 where: short stacking energy: -280.383 Base-Backbone interact. energy: -1.642 local terms energy: -376.280766 where: bonds (distance) C4'-P energy: -70.577 bonds (distance) P-C4' energy: -69.938 flat angles C4'-P-C4' energy: -91.484 flat angles P-C4'-P energy: -61.726 tors. eta vs tors. theta energy: -82.555 Dist. restrs. and SS energy: 51.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1497.697022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.697022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.434011 (E_RNA) where: Base-Base interactions energy: -1038.076 where: short stacking energy: -457.599 Base-Backbone interact. energy: -3.131 local terms energy: -499.226720 where: bonds (distance) C4'-P energy: -89.689 bonds (distance) P-C4' energy: -79.305 flat angles C4'-P-C4' energy: -110.368 flat angles P-C4'-P energy: -81.088 tors. eta vs tors. theta energy: -138.776 Dist. restrs. and SS energy: 42.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1470.199310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.199310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.229179 (E_RNA) where: Base-Base interactions energy: -1033.120 where: short stacking energy: -448.124 Base-Backbone interact. energy: -1.909 local terms energy: -477.199813 where: bonds (distance) C4'-P energy: -75.167 bonds (distance) P-C4' energy: -81.859 flat angles C4'-P-C4' energy: -102.443 flat angles P-C4'-P energy: -75.178 tors. eta vs tors. theta energy: -142.552 Dist. restrs. and SS energy: 42.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1419.684406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.684406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.079847 (E_RNA) where: Base-Base interactions energy: -1009.084 where: short stacking energy: -422.537 Base-Backbone interact. energy: -1.630 local terms energy: -457.365516 where: bonds (distance) C4'-P energy: -93.881 bonds (distance) P-C4' energy: -78.637 flat angles C4'-P-C4' energy: -95.523 flat angles P-C4'-P energy: -66.926 tors. eta vs tors. theta energy: -122.399 Dist. restrs. and SS energy: 48.395 (S_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: 123 Temperature: 1.050000 Total energy: -1393.920398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.920398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.979601 (E_RNA) where: Base-Base interactions energy: -966.162 where: short stacking energy: -415.101 Base-Backbone interact. energy: -0.870 local terms energy: -476.948181 where: bonds (distance) C4'-P energy: -93.297 bonds (distance) P-C4' energy: -79.437 flat angles C4'-P-C4' energy: -105.270 flat angles P-C4'-P energy: -62.441 tors. eta vs tors. theta energy: -136.502 Dist. restrs. and SS energy: 50.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1331.213257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.213257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.420413 (E_RNA) where: Base-Base interactions energy: -944.191 where: short stacking energy: -391.531 Base-Backbone interact. energy: -0.952 local terms energy: -426.277589 where: bonds (distance) C4'-P energy: -73.012 bonds (distance) P-C4' energy: -84.692 flat angles C4'-P-C4' energy: -90.374 flat angles P-C4'-P energy: -59.655 tors. eta vs tors. theta energy: -118.545 Dist. restrs. and SS energy: 40.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1311.212792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.212792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.875159 (E_RNA) where: Base-Base interactions energy: -926.260 where: short stacking energy: -373.986 Base-Backbone interact. energy: -1.842 local terms energy: -427.772863 where: bonds (distance) C4'-P energy: -67.455 bonds (distance) P-C4' energy: -74.755 flat angles C4'-P-C4' energy: -88.954 flat angles P-C4'-P energy: -71.301 tors. eta vs tors. theta energy: -125.308 Dist. restrs. and SS energy: 44.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1320.489625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.489625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.988732 (E_RNA) where: Base-Base interactions energy: -921.623 where: short stacking energy: -390.212 Base-Backbone interact. energy: 1.609 local terms energy: -447.975157 where: bonds (distance) C4'-P energy: -83.381 bonds (distance) P-C4' energy: -96.040 flat angles C4'-P-C4' energy: -98.563 flat angles P-C4'-P energy: -49.715 tors. eta vs tors. theta energy: -120.276 Dist. restrs. and SS energy: 47.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1172.446449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.446449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.915402 (E_RNA) where: Base-Base interactions energy: -826.469 where: short stacking energy: -347.196 Base-Backbone interact. energy: -0.368 local terms energy: -395.078697 where: bonds (distance) C4'-P energy: -73.109 bonds (distance) P-C4' energy: -64.306 flat angles C4'-P-C4' energy: -84.943 flat angles P-C4'-P energy: -62.539 tors. eta vs tors. theta energy: -110.182 Dist. restrs. and SS energy: 49.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1134.647219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.647219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.811335 (E_RNA) where: Base-Base interactions energy: -819.281 where: short stacking energy: -317.265 Base-Backbone interact. energy: 0.090 local terms energy: -370.620766 where: bonds (distance) C4'-P energy: -64.982 bonds (distance) P-C4' energy: -79.340 flat angles C4'-P-C4' energy: -81.393 flat angles P-C4'-P energy: -54.850 tors. eta vs tors. theta energy: -90.055 Dist. restrs. and SS energy: 55.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -973.247481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.247481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.572979 (E_RNA) where: Base-Base interactions energy: -687.052 where: short stacking energy: -288.713 Base-Backbone interact. energy: -1.549 local terms energy: -335.972597 where: bonds (distance) C4'-P energy: -73.064 bonds (distance) P-C4' energy: -78.483 flat angles C4'-P-C4' energy: -84.168 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -71.723 Dist. restrs. and SS energy: 51.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1509.652966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.652966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.537361 (E_RNA) where: Base-Base interactions energy: -1046.212 where: short stacking energy: -452.112 Base-Backbone interact. energy: -4.588 local terms energy: -504.737402 where: bonds (distance) C4'-P energy: -90.645 bonds (distance) P-C4' energy: -94.674 flat angles C4'-P-C4' energy: -108.688 flat angles P-C4'-P energy: -73.368 tors. eta vs tors. theta energy: -137.362 Dist. restrs. and SS energy: 45.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1469.781538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.781538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.975213 (E_RNA) where: Base-Base interactions energy: -1010.115 where: short stacking energy: -440.523 Base-Backbone interact. energy: -0.452 local terms energy: -504.408378 where: bonds (distance) C4'-P energy: -84.671 bonds (distance) P-C4' energy: -94.473 flat angles C4'-P-C4' energy: -107.626 flat angles P-C4'-P energy: -74.651 tors. eta vs tors. theta energy: -142.987 Dist. restrs. and SS energy: 45.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1410.869183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.869183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.462171 (E_RNA) where: Base-Base interactions energy: -999.094 where: short stacking energy: -425.733 Base-Backbone interact. energy: -1.353 local terms energy: -458.015265 where: bonds (distance) C4'-P energy: -90.149 bonds (distance) P-C4' energy: -85.299 flat angles C4'-P-C4' energy: -99.368 flat angles P-C4'-P energy: -60.720 tors. eta vs tors. theta energy: -122.480 Dist. restrs. and SS energy: 47.593 (S_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: 124 Temperature: 1.050000 Total energy: -1376.581305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.581305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.885601 (E_RNA) where: Base-Base interactions energy: -965.694 where: short stacking energy: -419.344 Base-Backbone interact. energy: -2.246 local terms energy: -449.945480 where: bonds (distance) C4'-P energy: -80.879 bonds (distance) P-C4' energy: -80.202 flat angles C4'-P-C4' energy: -99.118 flat angles P-C4'-P energy: -59.429 tors. eta vs tors. theta energy: -130.317 Dist. restrs. and SS energy: 41.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1360.813105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.813105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.830988 (E_RNA) where: Base-Base interactions energy: -949.225 where: short stacking energy: -418.339 Base-Backbone interact. energy: 0.618 local terms energy: -456.223801 where: bonds (distance) C4'-P energy: -77.556 bonds (distance) P-C4' energy: -82.829 flat angles C4'-P-C4' energy: -102.123 flat angles P-C4'-P energy: -66.140 tors. eta vs tors. theta energy: -127.577 Dist. restrs. and SS energy: 44.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1279.796294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.796294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.304481 (E_RNA) where: Base-Base interactions energy: -919.100 where: short stacking energy: -380.753 Base-Backbone interact. energy: -0.164 local terms energy: -408.040159 where: bonds (distance) C4'-P energy: -70.756 bonds (distance) P-C4' energy: -84.540 flat angles C4'-P-C4' energy: -88.096 flat angles P-C4'-P energy: -51.629 tors. eta vs tors. theta energy: -113.019 Dist. restrs. and SS energy: 47.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1216.826763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.826763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.762962 (E_RNA) where: Base-Base interactions energy: -851.527 where: short stacking energy: -373.473 Base-Backbone interact. energy: -1.084 local terms energy: -406.151867 where: bonds (distance) C4'-P energy: -69.745 bonds (distance) P-C4' energy: -91.324 flat angles C4'-P-C4' energy: -84.238 flat angles P-C4'-P energy: -54.886 tors. eta vs tors. theta energy: -105.958 Dist. restrs. and SS energy: 41.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1250.248514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.248514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.899036 (E_RNA) where: Base-Base interactions energy: -884.894 where: short stacking energy: -368.842 Base-Backbone interact. energy: -3.239 local terms energy: -409.765944 where: bonds (distance) C4'-P energy: -69.931 bonds (distance) P-C4' energy: -87.298 flat angles C4'-P-C4' energy: -89.456 flat angles P-C4'-P energy: -47.902 tors. eta vs tors. theta energy: -115.180 Dist. restrs. and SS energy: 47.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1133.384564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.384564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.306022 (E_RNA) where: Base-Base interactions energy: -827.343 where: short stacking energy: -341.267 Base-Backbone interact. energy: -1.758 local terms energy: -353.205372 where: bonds (distance) C4'-P energy: -66.052 bonds (distance) P-C4' energy: -58.745 flat angles C4'-P-C4' energy: -77.284 flat angles P-C4'-P energy: -50.236 tors. eta vs tors. theta energy: -100.889 Dist. restrs. and SS energy: 48.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -969.831274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.831274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.291944 (E_RNA) where: Base-Base interactions energy: -676.993 where: short stacking energy: -279.467 Base-Backbone interact. energy: -2.334 local terms energy: -338.965494 where: bonds (distance) C4'-P energy: -66.296 bonds (distance) P-C4' energy: -70.163 flat angles C4'-P-C4' energy: -87.192 flat angles P-C4'-P energy: -38.053 tors. eta vs tors. theta energy: -77.262 Dist. restrs. and SS energy: 48.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1512.079889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.079889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.365905 (E_RNA) where: Base-Base interactions energy: -1050.048 where: short stacking energy: -461.134 Base-Backbone interact. energy: -0.639 local terms energy: -502.678085 where: bonds (distance) C4'-P energy: -100.913 bonds (distance) P-C4' energy: -92.320 flat angles C4'-P-C4' energy: -103.639 flat angles P-C4'-P energy: -68.428 tors. eta vs tors. theta energy: -137.379 Dist. restrs. and SS energy: 41.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1483.716893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.716893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.893373 (E_RNA) where: Base-Base interactions energy: -1019.150 where: short stacking energy: -431.949 Base-Backbone interact. energy: -1.691 local terms energy: -501.051682 where: bonds (distance) C4'-P energy: -89.774 bonds (distance) P-C4' energy: -96.566 flat angles C4'-P-C4' energy: -96.719 flat angles P-C4'-P energy: -80.415 tors. eta vs tors. theta energy: -137.578 Dist. restrs. and SS energy: 38.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1426.405035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.405035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.744293 (E_RNA) where: Base-Base interactions energy: -998.908 where: short stacking energy: -430.956 Base-Backbone interact. energy: -1.235 local terms energy: -468.601175 where: bonds (distance) C4'-P energy: -74.470 bonds (distance) P-C4' energy: -80.343 flat angles C4'-P-C4' energy: -111.807 flat angles P-C4'-P energy: -70.848 tors. eta vs tors. theta energy: -131.132 Dist. restrs. and SS energy: 42.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1387.532165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.532165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.533971 (E_RNA) where: Base-Base interactions energy: -971.127 where: short stacking energy: -433.884 Base-Backbone interact. energy: -1.137 local terms energy: -463.270221 where: bonds (distance) C4'-P energy: -80.343 bonds (distance) P-C4' energy: -86.873 flat angles C4'-P-C4' energy: -103.080 flat angles P-C4'-P energy: -65.575 tors. eta vs tors. theta energy: -127.399 Dist. restrs. and SS energy: 48.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1332.210429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.210429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.390466 (E_RNA) where: Base-Base interactions energy: -932.285 where: short stacking energy: -386.723 Base-Backbone interact. energy: -3.365 local terms energy: -437.740801 where: bonds (distance) C4'-P energy: -77.178 bonds (distance) P-C4' energy: -105.839 flat angles C4'-P-C4' energy: -88.269 flat angles P-C4'-P energy: -57.361 tors. eta vs tors. theta energy: -109.093 Dist. restrs. and SS energy: 41.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1320.060742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.060742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.127152 (E_RNA) where: Base-Base interactions energy: -915.858 where: short stacking energy: -394.641 Base-Backbone interact. energy: -0.078 local terms energy: -454.191162 where: bonds (distance) C4'-P energy: -88.613 bonds (distance) P-C4' energy: -89.550 flat angles C4'-P-C4' energy: -98.461 flat angles P-C4'-P energy: -60.447 tors. eta vs tors. theta energy: -117.121 Dist. restrs. and SS energy: 50.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1234.826419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.826419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.253099 (E_RNA) where: Base-Base interactions energy: -909.227 where: short stacking energy: -363.486 Base-Backbone interact. energy: 2.159 local terms energy: -379.185752 where: bonds (distance) C4'-P energy: -72.132 bonds (distance) P-C4' energy: -66.851 flat angles C4'-P-C4' energy: -75.263 flat angles P-C4'-P energy: -62.735 tors. eta vs tors. theta energy: -102.204 Dist. restrs. and SS energy: 51.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1226.240583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.240583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.969939 (E_RNA) where: Base-Base interactions energy: -878.757 where: short stacking energy: -352.689 Base-Backbone interact. energy: 0.728 local terms energy: -395.940977 where: bonds (distance) C4'-P energy: -79.804 bonds (distance) P-C4' energy: -78.518 flat angles C4'-P-C4' energy: -82.096 flat angles P-C4'-P energy: -54.775 tors. eta vs tors. theta energy: -100.748 Dist. restrs. and SS energy: 47.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1105.173480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.173480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.736236 (E_RNA) where: Base-Base interactions energy: -782.835 where: short stacking energy: -306.421 Base-Backbone interact. energy: -2.611 local terms energy: -365.290195 where: bonds (distance) C4'-P energy: -74.394 bonds (distance) P-C4' energy: -83.503 flat angles C4'-P-C4' energy: -72.009 flat angles P-C4'-P energy: -40.854 tors. eta vs tors. theta energy: -94.529 Dist. restrs. and SS energy: 45.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -999.986895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.986895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.351062 (E_RNA) where: Base-Base interactions energy: -706.612 where: short stacking energy: -288.650 Base-Backbone interact. energy: 2.048 local terms energy: -354.787808 where: bonds (distance) C4'-P energy: -68.031 bonds (distance) P-C4' energy: -79.233 flat angles C4'-P-C4' energy: -78.121 flat angles P-C4'-P energy: -47.366 tors. eta vs tors. theta energy: -82.038 Dist. restrs. and SS energy: 59.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1508.939117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.939117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.766936 (E_RNA) where: Base-Base interactions energy: -1069.078 where: short stacking energy: -452.843 Base-Backbone interact. energy: -1.344 local terms energy: -483.345146 where: bonds (distance) C4'-P energy: -78.875 bonds (distance) P-C4' energy: -79.350 flat angles C4'-P-C4' energy: -107.884 flat angles P-C4'-P energy: -75.666 tors. eta vs tors. theta energy: -141.570 Dist. restrs. and SS energy: 44.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1461.557518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.557518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.696352 (E_RNA) where: Base-Base interactions energy: -1008.347 where: short stacking energy: -429.022 Base-Backbone interact. energy: -0.708 local terms energy: -496.641847 where: bonds (distance) C4'-P energy: -85.856 bonds (distance) P-C4' energy: -92.015 flat angles C4'-P-C4' energy: -107.630 flat angles P-C4'-P energy: -67.546 tors. eta vs tors. theta energy: -143.595 Dist. restrs. and SS energy: 44.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1418.327210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.327210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.781734 (E_RNA) where: Base-Base interactions energy: -981.298 where: short stacking energy: -422.720 Base-Backbone interact. energy: -0.866 local terms energy: -476.618292 where: bonds (distance) C4'-P energy: -91.811 bonds (distance) P-C4' energy: -82.099 flat angles C4'-P-C4' energy: -98.354 flat angles P-C4'-P energy: -68.304 tors. eta vs tors. theta energy: -136.050 Dist. restrs. and SS energy: 40.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1380.492077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.492077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.951862 (E_RNA) where: Base-Base interactions energy: -962.355 where: short stacking energy: -423.996 Base-Backbone interact. energy: -0.880 local terms energy: -461.716381 where: bonds (distance) C4'-P energy: -76.415 bonds (distance) P-C4' energy: -93.439 flat angles C4'-P-C4' energy: -106.790 flat angles P-C4'-P energy: -51.869 tors. eta vs tors. theta energy: -133.203 Dist. restrs. and SS energy: 44.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1344.565281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.565281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.447476 (E_RNA) where: Base-Base interactions energy: -938.302 where: short stacking energy: -403.406 Base-Backbone interact. energy: -2.568 local terms energy: -445.577438 where: bonds (distance) C4'-P energy: -79.946 bonds (distance) P-C4' energy: -78.855 flat angles C4'-P-C4' energy: -97.352 flat angles P-C4'-P energy: -67.621 tors. eta vs tors. theta energy: -121.803 Dist. restrs. and SS energy: 41.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1328.089772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.089772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.377384 (E_RNA) where: Base-Base interactions energy: -929.572 where: short stacking energy: -392.736 Base-Backbone interact. energy: 0.037 local terms energy: -441.842093 where: bonds (distance) C4'-P energy: -84.627 bonds (distance) P-C4' energy: -79.123 flat angles C4'-P-C4' energy: -101.658 flat angles P-C4'-P energy: -54.948 tors. eta vs tors. theta energy: -121.485 Dist. restrs. and SS energy: 43.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1258.345143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.345143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.531174 (E_RNA) where: Base-Base interactions energy: -902.596 where: short stacking energy: -379.048 Base-Backbone interact. energy: -1.747 local terms energy: -401.187907 where: bonds (distance) C4'-P energy: -70.239 bonds (distance) P-C4' energy: -78.583 flat angles C4'-P-C4' energy: -94.149 flat angles P-C4'-P energy: -41.915 tors. eta vs tors. theta energy: -116.301 Dist. restrs. and SS energy: 47.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1217.857445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.857445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.308741 (E_RNA) where: Base-Base interactions energy: -871.223 where: short stacking energy: -354.044 Base-Backbone interact. energy: 0.387 local terms energy: -389.473269 where: bonds (distance) C4'-P energy: -71.466 bonds (distance) P-C4' energy: -78.537 flat angles C4'-P-C4' energy: -85.747 flat angles P-C4'-P energy: -53.817 tors. eta vs tors. theta energy: -99.905 Dist. restrs. and SS energy: 42.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1087.897501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.897501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.493315 (E_RNA) where: Base-Base interactions energy: -766.692 where: short stacking energy: -291.660 Base-Backbone interact. energy: -0.046 local terms energy: -370.755210 where: bonds (distance) C4'-P energy: -74.371 bonds (distance) P-C4' energy: -76.107 flat angles C4'-P-C4' energy: -79.434 flat angles P-C4'-P energy: -53.391 tors. eta vs tors. theta energy: -87.452 Dist. restrs. and SS energy: 49.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1014.995033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.995033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.116102 (E_RNA) where: Base-Base interactions energy: -714.248 where: short stacking energy: -292.966 Base-Backbone interact. energy: 2.228 local terms energy: -348.096291 where: bonds (distance) C4'-P energy: -80.893 bonds (distance) P-C4' energy: -66.558 flat angles C4'-P-C4' energy: -75.338 flat angles P-C4'-P energy: -45.470 tors. eta vs tors. theta energy: -79.837 Dist. restrs. and SS energy: 45.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1514.656728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.656728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.447672 (E_RNA) where: Base-Base interactions energy: -1051.418 where: short stacking energy: -467.293 Base-Backbone interact. energy: -0.533 local terms energy: -506.496778 where: bonds (distance) C4'-P energy: -79.832 bonds (distance) P-C4' energy: -97.753 flat angles C4'-P-C4' energy: -106.277 flat angles P-C4'-P energy: -82.564 tors. eta vs tors. theta energy: -140.070 Dist. restrs. and SS energy: 43.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1452.485042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.485042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.043387 (E_RNA) where: Base-Base interactions energy: -1035.972 where: short stacking energy: -439.003 Base-Backbone interact. energy: -1.661 local terms energy: -464.410012 where: bonds (distance) C4'-P energy: -79.887 bonds (distance) P-C4' energy: -83.437 flat angles C4'-P-C4' energy: -100.012 flat angles P-C4'-P energy: -71.152 tors. eta vs tors. theta energy: -129.922 Dist. restrs. and SS energy: 49.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1449.678911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.678911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.970696 (E_RNA) where: Base-Base interactions energy: -1028.437 where: short stacking energy: -427.232 Base-Backbone interact. energy: -1.365 local terms energy: -469.168210 where: bonds (distance) C4'-P energy: -98.421 bonds (distance) P-C4' energy: -63.467 flat angles C4'-P-C4' energy: -105.821 flat angles P-C4'-P energy: -63.703 tors. eta vs tors. theta energy: -137.755 Dist. restrs. and SS energy: 49.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1392.219141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.219141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.215646 (E_RNA) where: Base-Base interactions energy: -979.285 where: short stacking energy: -437.003 Base-Backbone interact. energy: -2.701 local terms energy: -463.229853 where: bonds (distance) C4'-P energy: -85.845 bonds (distance) P-C4' energy: -80.306 flat angles C4'-P-C4' energy: -96.843 flat angles P-C4'-P energy: -69.478 tors. eta vs tors. theta energy: -130.758 Dist. restrs. and SS energy: 52.997 (S_DIST_RNA) chem. 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: -1351.766733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.766733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.863496 (E_RNA) where: Base-Base interactions energy: -960.909 where: short stacking energy: -404.600 Base-Backbone interact. energy: -2.057 local terms energy: -432.898086 where: bonds (distance) C4'-P energy: -89.970 bonds (distance) P-C4' energy: -79.543 flat angles C4'-P-C4' energy: -94.282 flat angles P-C4'-P energy: -50.677 tors. eta vs tors. theta energy: -118.426 Dist. restrs. and SS energy: 44.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1303.499107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.499107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.440986 (E_RNA) where: Base-Base interactions energy: -887.550 where: short stacking energy: -393.147 Base-Backbone interact. energy: -0.736 local terms energy: -457.154334 where: bonds (distance) C4'-P energy: -77.152 bonds (distance) P-C4' energy: -90.182 flat angles C4'-P-C4' energy: -97.366 flat angles P-C4'-P energy: -62.084 tors. eta vs tors. theta energy: -130.370 Dist. restrs. and SS energy: 41.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1200.640083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.640083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.847379 (E_RNA) where: Base-Base interactions energy: -858.116 where: short stacking energy: -355.359 Base-Backbone interact. energy: -0.591 local terms energy: -393.140334 where: bonds (distance) C4'-P energy: -68.611 bonds (distance) P-C4' energy: -73.418 flat angles C4'-P-C4' energy: -91.349 flat angles P-C4'-P energy: -54.078 tors. eta vs tors. theta energy: -105.684 Dist. restrs. and SS energy: 51.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1248.250352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.250352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.669689 (E_RNA) where: Base-Base interactions energy: -873.306 where: short stacking energy: -356.585 Base-Backbone interact. energy: -1.151 local terms energy: -418.212462 where: bonds (distance) C4'-P energy: -86.139 bonds (distance) P-C4' energy: -84.049 flat angles C4'-P-C4' energy: -78.103 flat angles P-C4'-P energy: -57.540 tors. eta vs tors. theta energy: -112.382 Dist. restrs. and SS energy: 44.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1100.005641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.005641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.363207 (E_RNA) where: Base-Base interactions energy: -789.354 where: short stacking energy: -318.440 Base-Backbone interact. energy: 5.763 local terms energy: -367.772496 where: bonds (distance) C4'-P energy: -71.659 bonds (distance) P-C4' energy: -86.301 flat angles C4'-P-C4' energy: -74.591 flat angles P-C4'-P energy: -41.921 tors. eta vs tors. theta energy: -93.300 Dist. restrs. and SS energy: 51.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -983.634548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.634548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.478878 (E_RNA) where: Base-Base interactions energy: -707.619 where: short stacking energy: -274.252 Base-Backbone interact. energy: 0.637 local terms energy: -331.496451 where: bonds (distance) C4'-P energy: -68.976 bonds (distance) P-C4' energy: -79.013 flat angles C4'-P-C4' energy: -72.677 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -78.056 Dist. restrs. and SS energy: 54.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1537.616657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.616657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.423003 (E_RNA) where: Base-Base interactions energy: -1053.984 where: short stacking energy: -451.696 Base-Backbone interact. energy: -1.505 local terms energy: -520.933926 where: bonds (distance) C4'-P energy: -93.827 bonds (distance) P-C4' energy: -97.139 flat angles C4'-P-C4' energy: -106.774 flat angles P-C4'-P energy: -80.494 tors. eta vs tors. theta energy: -142.699 Dist. restrs. and SS energy: 38.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1463.905460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.905460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.821056 (E_RNA) where: Base-Base interactions energy: -1021.933 where: short stacking energy: -445.687 Base-Backbone interact. energy: -0.867 local terms energy: -489.020883 where: bonds (distance) C4'-P energy: -94.822 bonds (distance) P-C4' energy: -98.736 flat angles C4'-P-C4' energy: -101.510 flat angles P-C4'-P energy: -61.496 tors. eta vs tors. theta energy: -132.457 Dist. restrs. and SS energy: 47.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1413.161149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.161149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.240470 (E_RNA) where: Base-Base interactions energy: -974.664 where: short stacking energy: -405.827 Base-Backbone interact. energy: -2.553 local terms energy: -479.022654 where: bonds (distance) C4'-P energy: -89.757 bonds (distance) P-C4' energy: -87.228 flat angles C4'-P-C4' energy: -110.326 flat angles P-C4'-P energy: -70.185 tors. eta vs tors. theta energy: -121.527 Dist. restrs. and SS energy: 43.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1408.038277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.038277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.014276 (E_RNA) where: Base-Base interactions energy: -996.157 where: short stacking energy: -420.364 Base-Backbone interact. energy: -2.467 local terms energy: -453.390959 where: bonds (distance) C4'-P energy: -87.573 bonds (distance) P-C4' energy: -75.833 flat angles C4'-P-C4' energy: -91.977 flat angles P-C4'-P energy: -71.673 tors. eta vs tors. theta energy: -126.335 Dist. restrs. and SS energy: 43.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1343.305271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.305271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.216446 (E_RNA) where: Base-Base interactions energy: -953.281 where: short stacking energy: -399.035 Base-Backbone interact. energy: -1.183 local terms energy: -429.752760 where: bonds (distance) C4'-P energy: -72.396 bonds (distance) P-C4' energy: -91.534 flat angles C4'-P-C4' energy: -93.769 flat angles P-C4'-P energy: -53.852 tors. eta vs tors. theta energy: -118.202 Dist. restrs. and SS energy: 40.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1327.362353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.362353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.298026 (E_RNA) where: Base-Base interactions energy: -942.823 where: short stacking energy: -382.547 Base-Backbone interact. energy: -2.138 local terms energy: -427.336655 where: bonds (distance) C4'-P energy: -72.965 bonds (distance) P-C4' energy: -77.023 flat angles C4'-P-C4' energy: -85.289 flat angles P-C4'-P energy: -66.308 tors. eta vs tors. theta energy: -125.752 Dist. restrs. and SS energy: 44.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1306.748529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.748529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.785974 (E_RNA) where: Base-Base interactions energy: -921.811 where: short stacking energy: -378.411 Base-Backbone interact. energy: -1.098 local terms energy: -427.877296 where: bonds (distance) C4'-P energy: -86.311 bonds (distance) P-C4' energy: -76.652 flat angles C4'-P-C4' energy: -78.943 flat angles P-C4'-P energy: -62.121 tors. eta vs tors. theta energy: -123.850 Dist. restrs. and SS energy: 44.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1233.427237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.427237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.275964 (E_RNA) where: Base-Base interactions energy: -868.452 where: short stacking energy: -374.649 Base-Backbone interact. energy: -0.010 local terms energy: -409.813721 where: bonds (distance) C4'-P energy: -74.983 bonds (distance) P-C4' energy: -65.775 flat angles C4'-P-C4' energy: -86.263 flat angles P-C4'-P energy: -63.977 tors. eta vs tors. theta energy: -118.816 Dist. restrs. and SS energy: 44.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1100.046162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.046162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.612707 (E_RNA) where: Base-Base interactions energy: -790.563 where: short stacking energy: -317.886 Base-Backbone interact. energy: 1.706 local terms energy: -365.755045 where: bonds (distance) C4'-P energy: -68.131 bonds (distance) P-C4' energy: -87.209 flat angles C4'-P-C4' energy: -71.339 flat angles P-C4'-P energy: -53.542 tors. eta vs tors. theta energy: -85.534 Dist. restrs. and SS energy: 54.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1008.712041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.712041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.277731 (E_RNA) where: Base-Base interactions energy: -720.467 where: short stacking energy: -294.189 Base-Backbone interact. energy: -0.370 local terms energy: -338.440908 where: bonds (distance) C4'-P energy: -63.213 bonds (distance) P-C4' energy: -70.029 flat angles C4'-P-C4' energy: -76.210 flat angles P-C4'-P energy: -44.360 tors. eta vs tors. theta energy: -84.631 Dist. restrs. and SS energy: 50.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1513.706409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.706409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.958744 (E_RNA) where: Base-Base interactions energy: -1058.883 where: short stacking energy: -458.298 Base-Backbone interact. energy: 2.160 local terms energy: -499.235722 where: bonds (distance) C4'-P energy: -80.373 bonds (distance) P-C4' energy: -100.930 flat angles C4'-P-C4' energy: -105.321 flat angles P-C4'-P energy: -72.136 tors. eta vs tors. theta energy: -140.476 Dist. restrs. and SS energy: 42.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1451.948084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.948084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.813327 (E_RNA) where: Base-Base interactions energy: -1036.122 where: short stacking energy: -452.520 Base-Backbone interact. energy: 1.731 local terms energy: -466.422101 where: bonds (distance) C4'-P energy: -84.270 bonds (distance) P-C4' energy: -75.361 flat angles C4'-P-C4' energy: -103.625 flat angles P-C4'-P energy: -77.586 tors. eta vs tors. theta energy: -125.581 Dist. restrs. and SS energy: 48.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1434.070937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.070937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.667459 (E_RNA) where: Base-Base interactions energy: -1001.218 where: short stacking energy: -412.331 Base-Backbone interact. energy: -2.338 local terms energy: -473.112206 where: bonds (distance) C4'-P energy: -87.809 bonds (distance) P-C4' energy: -85.974 flat angles C4'-P-C4' energy: -105.747 flat angles P-C4'-P energy: -64.916 tors. eta vs tors. theta energy: -128.666 Dist. restrs. and SS energy: 42.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1429.810256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.810256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.497115 (E_RNA) where: Base-Base interactions energy: -1007.985 where: short stacking energy: -440.704 Base-Backbone interact. energy: -0.344 local terms energy: -466.168377 where: bonds (distance) C4'-P energy: -94.388 bonds (distance) P-C4' energy: -74.439 flat angles C4'-P-C4' energy: -93.108 flat angles P-C4'-P energy: -63.695 tors. eta vs tors. theta energy: -140.538 Dist. restrs. and SS energy: 44.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1346.023635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.023635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.472053 (E_RNA) where: Base-Base interactions energy: -946.063 where: short stacking energy: -405.579 Base-Backbone interact. energy: -1.960 local terms energy: -445.449149 where: bonds (distance) C4'-P energy: -68.536 bonds (distance) P-C4' energy: -92.884 flat angles C4'-P-C4' energy: -96.151 flat angles P-C4'-P energy: -66.249 tors. eta vs tors. theta energy: -121.628 Dist. restrs. and SS energy: 47.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1294.373734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.373734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.822896 (E_RNA) where: Base-Base interactions energy: -909.814 where: short stacking energy: -387.997 Base-Backbone interact. energy: 3.326 local terms energy: -430.334090 where: bonds (distance) C4'-P energy: -80.166 bonds (distance) P-C4' energy: -94.373 flat angles C4'-P-C4' energy: -81.530 flat angles P-C4'-P energy: -55.974 tors. eta vs tors. theta energy: -118.291 Dist. restrs. and SS energy: 42.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1279.217983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.217983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.598681 (E_RNA) where: Base-Base interactions energy: -917.400 where: short stacking energy: -379.871 Base-Backbone interact. energy: 1.620 local terms energy: -410.818653 where: bonds (distance) C4'-P energy: -68.846 bonds (distance) P-C4' energy: -80.802 flat angles C4'-P-C4' energy: -88.393 flat angles P-C4'-P energy: -55.367 tors. eta vs tors. theta energy: -117.411 Dist. restrs. and SS energy: 47.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1201.244014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.244014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.654019 (E_RNA) where: Base-Base interactions energy: -837.125 where: short stacking energy: -348.257 Base-Backbone interact. energy: -1.163 local terms energy: -409.366837 where: bonds (distance) C4'-P energy: -71.923 bonds (distance) P-C4' energy: -86.667 flat angles C4'-P-C4' energy: -93.540 flat angles P-C4'-P energy: -45.168 tors. eta vs tors. theta energy: -112.070 Dist. restrs. and SS energy: 46.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1088.616372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.616372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.295364 (E_RNA) where: Base-Base interactions energy: -767.871 where: short stacking energy: -310.848 Base-Backbone interact. energy: -3.119 local terms energy: -379.304818 where: bonds (distance) C4'-P energy: -76.966 bonds (distance) P-C4' energy: -67.655 flat angles C4'-P-C4' energy: -87.091 flat angles P-C4'-P energy: -60.489 tors. eta vs tors. theta energy: -87.103 Dist. restrs. and SS energy: 61.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1064.146111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.146111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.005386 (E_RNA) where: Base-Base interactions energy: -760.821 where: short stacking energy: -306.155 Base-Backbone interact. energy: -1.175 local terms energy: -351.009002 where: bonds (distance) C4'-P energy: -63.852 bonds (distance) P-C4' energy: -72.752 flat angles C4'-P-C4' energy: -78.891 flat angles P-C4'-P energy: -52.681 tors. eta vs tors. theta energy: -82.833 Dist. restrs. and SS energy: 48.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1509.641337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.641337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.448390 (E_RNA) where: Base-Base interactions energy: -1037.602 where: short stacking energy: -455.908 Base-Backbone interact. energy: 0.546 local terms energy: -514.392459 where: bonds (distance) C4'-P energy: -91.810 bonds (distance) P-C4' energy: -96.250 flat angles C4'-P-C4' energy: -112.097 flat angles P-C4'-P energy: -71.642 tors. eta vs tors. theta energy: -142.594 Dist. restrs. and SS energy: 41.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1455.794161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.794161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.006878 (E_RNA) where: Base-Base interactions energy: -1032.251 where: short stacking energy: -448.256 Base-Backbone interact. energy: -1.853 local terms energy: -468.903330 where: bonds (distance) C4'-P energy: -95.998 bonds (distance) P-C4' energy: -90.500 flat angles C4'-P-C4' energy: -95.924 flat angles P-C4'-P energy: -66.469 tors. eta vs tors. theta energy: -120.012 Dist. restrs. and SS energy: 47.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1433.363984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.363984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.508466 (E_RNA) where: Base-Base interactions energy: -1016.496 where: short stacking energy: -438.241 Base-Backbone interact. energy: -0.728 local terms energy: -465.284315 where: bonds (distance) C4'-P energy: -83.170 bonds (distance) P-C4' energy: -81.095 flat angles C4'-P-C4' energy: -102.811 flat angles P-C4'-P energy: -64.267 tors. eta vs tors. theta energy: -133.940 Dist. restrs. and SS energy: 49.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1412.790597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.790597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.164737 (E_RNA) where: Base-Base interactions energy: -982.757 where: short stacking energy: -428.873 Base-Backbone interact. energy: -1.984 local terms energy: -465.423714 where: bonds (distance) C4'-P energy: -78.199 bonds (distance) P-C4' energy: -91.810 flat angles C4'-P-C4' energy: -97.740 flat angles P-C4'-P energy: -62.269 tors. eta vs tors. theta energy: -135.406 Dist. restrs. and SS energy: 37.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1341.348873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.348873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.103569 (E_RNA) where: Base-Base interactions energy: -974.547 where: short stacking energy: -400.718 Base-Backbone interact. energy: -1.310 local terms energy: -410.246493 where: bonds (distance) C4'-P energy: -59.882 bonds (distance) P-C4' energy: -56.076 flat angles C4'-P-C4' energy: -104.020 flat angles P-C4'-P energy: -61.208 tors. eta vs tors. theta energy: -129.059 Dist. restrs. and SS energy: 44.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1295.555185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.555185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.568181 (E_RNA) where: Base-Base interactions energy: -927.026 where: short stacking energy: -391.537 Base-Backbone interact. energy: -0.955 local terms energy: -417.587569 where: bonds (distance) C4'-P energy: -72.125 bonds (distance) P-C4' energy: -71.114 flat angles C4'-P-C4' energy: -85.267 flat angles P-C4'-P energy: -69.201 tors. eta vs tors. theta energy: -119.881 Dist. restrs. and SS energy: 50.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1193.765339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.765339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.263250 (E_RNA) where: Base-Base interactions energy: -854.853 where: short stacking energy: -350.424 Base-Backbone interact. energy: 0.580 local terms energy: -381.991081 where: bonds (distance) C4'-P energy: -75.699 bonds (distance) P-C4' energy: -77.271 flat angles C4'-P-C4' energy: -78.412 flat angles P-C4'-P energy: -51.484 tors. eta vs tors. theta energy: -99.125 Dist. restrs. and SS energy: 42.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1251.090997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.090997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.157974 (E_RNA) where: Base-Base interactions energy: -895.509 where: short stacking energy: -377.588 Base-Backbone interact. energy: 2.042 local terms energy: -402.690824 where: bonds (distance) C4'-P energy: -76.518 bonds (distance) P-C4' energy: -62.449 flat angles C4'-P-C4' energy: -89.635 flat angles P-C4'-P energy: -56.841 tors. eta vs tors. theta energy: -117.247 Dist. restrs. and SS energy: 45.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1077.900791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.900791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.266723 (E_RNA) where: Base-Base interactions energy: -754.376 where: short stacking energy: -313.844 Base-Backbone interact. energy: -1.140 local terms energy: -368.751074 where: bonds (distance) C4'-P energy: -74.498 bonds (distance) P-C4' energy: -67.448 flat angles C4'-P-C4' energy: -85.004 flat angles P-C4'-P energy: -58.698 tors. eta vs tors. theta energy: -83.103 Dist. restrs. and SS energy: 46.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -999.864305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.864305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.205566 (E_RNA) where: Base-Base interactions energy: -747.019 where: short stacking energy: -308.799 Base-Backbone interact. energy: -0.830 local terms energy: -304.356264 where: bonds (distance) C4'-P energy: -58.137 bonds (distance) P-C4' energy: -55.218 flat angles C4'-P-C4' energy: -64.991 flat angles P-C4'-P energy: -43.476 tors. eta vs tors. theta energy: -82.534 Dist. restrs. and SS energy: 52.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1502.661870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.661870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.166046 (E_RNA) where: Base-Base interactions energy: -1048.424 where: short stacking energy: -470.603 Base-Backbone interact. energy: -1.258 local terms energy: -496.483916 where: bonds (distance) C4'-P energy: -94.388 bonds (distance) P-C4' energy: -100.027 flat angles C4'-P-C4' energy: -95.388 flat angles P-C4'-P energy: -71.046 tors. eta vs tors. theta energy: -135.635 Dist. restrs. and SS energy: 43.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1458.635033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.635033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.911741 (E_RNA) where: Base-Base interactions energy: -1016.020 where: short stacking energy: -444.913 Base-Backbone interact. energy: -2.353 local terms energy: -483.539088 where: bonds (distance) C4'-P energy: -89.102 bonds (distance) P-C4' energy: -89.932 flat angles C4'-P-C4' energy: -103.014 flat angles P-C4'-P energy: -67.618 tors. eta vs tors. theta energy: -133.873 Dist. restrs. and SS energy: 43.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1433.148132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.148132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.612873 (E_RNA) where: Base-Base interactions energy: -1004.010 where: short stacking energy: -437.638 Base-Backbone interact. energy: -2.499 local terms energy: -468.104362 where: bonds (distance) C4'-P energy: -84.396 bonds (distance) P-C4' energy: -79.050 flat angles C4'-P-C4' energy: -105.145 flat angles P-C4'-P energy: -68.217 tors. eta vs tors. theta energy: -131.296 Dist. restrs. and SS energy: 41.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1423.596560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.596560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.413441 (E_RNA) where: Base-Base interactions energy: -975.754 where: short stacking energy: -431.141 Base-Backbone interact. energy: -1.958 local terms energy: -487.700889 where: bonds (distance) C4'-P energy: -96.357 bonds (distance) P-C4' energy: -85.303 flat angles C4'-P-C4' energy: -104.949 flat angles P-C4'-P energy: -65.186 tors. eta vs tors. theta energy: -135.905 Dist. restrs. and SS energy: 41.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1346.117602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.117602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.702152 (E_RNA) where: Base-Base interactions energy: -949.802 where: short stacking energy: -410.030 Base-Backbone interact. energy: -0.800 local terms energy: -438.099904 where: bonds (distance) C4'-P energy: -69.884 bonds (distance) P-C4' energy: -88.265 flat angles C4'-P-C4' energy: -89.502 flat angles P-C4'-P energy: -63.934 tors. eta vs tors. theta energy: -126.515 Dist. restrs. and SS energy: 42.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1306.351627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.351627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.299918 (E_RNA) where: Base-Base interactions energy: -919.378 where: short stacking energy: -385.732 Base-Backbone interact. energy: 0.887 local terms energy: -429.808920 where: bonds (distance) C4'-P energy: -78.290 bonds (distance) P-C4' energy: -90.023 flat angles C4'-P-C4' energy: -86.026 flat angles P-C4'-P energy: -58.666 tors. eta vs tors. theta energy: -116.804 Dist. restrs. and SS energy: 41.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1241.216625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.216625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.197364 (E_RNA) where: Base-Base interactions energy: -880.424 where: short stacking energy: -380.870 Base-Backbone interact. energy: -0.796 local terms energy: -406.977261 where: bonds (distance) C4'-P energy: -63.959 bonds (distance) P-C4' energy: -79.952 flat angles C4'-P-C4' energy: -88.502 flat angles P-C4'-P energy: -52.882 tors. eta vs tors. theta energy: -121.682 Dist. restrs. and SS energy: 46.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1237.694138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.694138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.628215 (E_RNA) where: Base-Base interactions energy: -895.325 where: short stacking energy: -374.921 Base-Backbone interact. energy: -0.889 local terms energy: -389.413608 where: bonds (distance) C4'-P energy: -68.592 bonds (distance) P-C4' energy: -75.222 flat angles C4'-P-C4' energy: -83.339 flat angles P-C4'-P energy: -50.463 tors. eta vs tors. theta energy: -111.798 Dist. restrs. and SS energy: 47.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1142.979992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.979992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.687278 (E_RNA) where: Base-Base interactions energy: -817.510 where: short stacking energy: -339.789 Base-Backbone interact. energy: 4.292 local terms energy: -379.469018 where: bonds (distance) C4'-P energy: -65.285 bonds (distance) P-C4' energy: -71.417 flat angles C4'-P-C4' energy: -92.054 flat angles P-C4'-P energy: -53.784 tors. eta vs tors. theta energy: -96.931 Dist. restrs. and SS energy: 49.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1050.813554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.813554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.761600 (E_RNA) where: Base-Base interactions energy: -778.911 where: short stacking energy: -338.826 Base-Backbone interact. energy: -2.313 local terms energy: -324.537982 where: bonds (distance) C4'-P energy: -51.740 bonds (distance) P-C4' energy: -65.446 flat angles C4'-P-C4' energy: -81.392 flat angles P-C4'-P energy: -38.078 tors. eta vs tors. theta energy: -87.882 Dist. restrs. and SS energy: 54.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1517.911578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.911578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.656430 (E_RNA) where: Base-Base interactions energy: -1049.263 where: short stacking energy: -472.890 Base-Backbone interact. energy: -1.679 local terms energy: -505.714335 where: bonds (distance) C4'-P energy: -80.558 bonds (distance) P-C4' energy: -94.178 flat angles C4'-P-C4' energy: -108.560 flat angles P-C4'-P energy: -83.334 tors. eta vs tors. theta energy: -139.083 Dist. restrs. and SS energy: 38.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1444.025865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.025865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.102500 (E_RNA) where: Base-Base interactions energy: -1010.302 where: short stacking energy: -429.045 Base-Backbone interact. energy: -2.948 local terms energy: -474.852521 where: bonds (distance) C4'-P energy: -83.981 bonds (distance) P-C4' energy: -94.848 flat angles C4'-P-C4' energy: -95.418 flat angles P-C4'-P energy: -69.553 tors. eta vs tors. theta energy: -131.052 Dist. restrs. and SS energy: 44.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1421.925641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.925641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.390848 (E_RNA) where: Base-Base interactions energy: -996.641 where: short stacking energy: -436.788 Base-Backbone interact. energy: -3.624 local terms energy: -470.126146 where: bonds (distance) C4'-P energy: -91.330 bonds (distance) P-C4' energy: -65.443 flat angles C4'-P-C4' energy: -111.161 flat angles P-C4'-P energy: -74.320 tors. eta vs tors. theta energy: -127.873 Dist. restrs. and SS energy: 48.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1410.457811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.457811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.773503 (E_RNA) where: Base-Base interactions energy: -1006.200 where: short stacking energy: -435.834 Base-Backbone interact. energy: 0.319 local terms energy: -451.892178 where: bonds (distance) C4'-P energy: -77.187 bonds (distance) P-C4' energy: -80.580 flat angles C4'-P-C4' energy: -101.956 flat angles P-C4'-P energy: -63.254 tors. eta vs tors. theta energy: -128.914 Dist. restrs. and SS energy: 47.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1337.611901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.611901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.971192 (E_RNA) where: Base-Base interactions energy: -927.210 where: short stacking energy: -373.853 Base-Backbone interact. energy: 8.252 local terms energy: -462.013041 where: bonds (distance) C4'-P energy: -87.083 bonds (distance) P-C4' energy: -89.643 flat angles C4'-P-C4' energy: -96.691 flat angles P-C4'-P energy: -68.168 tors. eta vs tors. theta energy: -120.429 Dist. restrs. and SS energy: 43.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1320.732992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.732992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.178648 (E_RNA) where: Base-Base interactions energy: -920.526 where: short stacking energy: -369.521 Base-Backbone interact. energy: -2.481 local terms energy: -443.171690 where: bonds (distance) C4'-P energy: -83.216 bonds (distance) P-C4' energy: -78.344 flat angles C4'-P-C4' energy: -97.288 flat angles P-C4'-P energy: -73.358 tors. eta vs tors. theta energy: -110.965 Dist. restrs. and SS energy: 45.446 (S_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: 132 Temperature: 1.200000 Total energy: -1288.784483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.784483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.379698 (E_RNA) where: Base-Base interactions energy: -906.957 where: short stacking energy: -381.888 Base-Backbone interact. energy: -0.832 local terms energy: -425.590165 where: bonds (distance) C4'-P energy: -77.183 bonds (distance) P-C4' energy: -75.912 flat angles C4'-P-C4' energy: -92.199 flat angles P-C4'-P energy: -59.880 tors. eta vs tors. theta energy: -120.417 Dist. restrs. and SS energy: 44.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1216.778207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.778207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.675463 (E_RNA) where: Base-Base interactions energy: -863.689 where: short stacking energy: -358.366 Base-Backbone interact. energy: -1.169 local terms energy: -397.817851 where: bonds (distance) C4'-P energy: -76.072 bonds (distance) P-C4' energy: -82.652 flat angles C4'-P-C4' energy: -91.796 flat angles P-C4'-P energy: -42.680 tors. eta vs tors. theta energy: -104.617 Dist. restrs. and SS energy: 45.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1117.607075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.607075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.721514 (E_RNA) where: Base-Base interactions energy: -789.963 where: short stacking energy: -323.193 Base-Backbone interact. energy: -0.196 local terms energy: -379.562349 where: bonds (distance) C4'-P energy: -62.202 bonds (distance) P-C4' energy: -85.180 flat angles C4'-P-C4' energy: -90.362 flat angles P-C4'-P energy: -48.997 tors. eta vs tors. theta energy: -92.822 Dist. restrs. and SS energy: 52.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1030.298361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.298361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.819278 (E_RNA) where: Base-Base interactions energy: -732.109 where: short stacking energy: -307.771 Base-Backbone interact. energy: -2.011 local terms energy: -351.698597 where: bonds (distance) C4'-P energy: -78.849 bonds (distance) P-C4' energy: -65.810 flat angles C4'-P-C4' energy: -76.682 flat angles P-C4'-P energy: -45.064 tors. eta vs tors. theta energy: -85.294 Dist. restrs. and SS energy: 55.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1535.454249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.454249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.067583 (E_RNA) where: Base-Base interactions energy: -1060.639 where: short stacking energy: -472.968 Base-Backbone interact. energy: -1.613 local terms energy: -518.815946 where: bonds (distance) C4'-P energy: -94.851 bonds (distance) P-C4' energy: -89.938 flat angles C4'-P-C4' energy: -109.970 flat angles P-C4'-P energy: -82.625 tors. eta vs tors. theta energy: -141.433 Dist. restrs. and SS energy: 45.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1459.165725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.165725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.671964 (E_RNA) where: Base-Base interactions energy: -1017.474 where: short stacking energy: -460.137 Base-Backbone interact. energy: -2.373 local terms energy: -484.824819 where: bonds (distance) C4'-P energy: -79.867 bonds (distance) P-C4' energy: -86.800 flat angles C4'-P-C4' energy: -103.645 flat angles P-C4'-P energy: -68.184 tors. eta vs tors. theta energy: -146.329 Dist. restrs. and SS energy: 45.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1426.881251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.881251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.404964 (E_RNA) where: Base-Base interactions energy: -1000.475 where: short stacking energy: -426.861 Base-Backbone interact. energy: -0.277 local terms energy: -475.652945 where: bonds (distance) C4'-P energy: -87.066 bonds (distance) P-C4' energy: -90.956 flat angles C4'-P-C4' energy: -101.049 flat angles P-C4'-P energy: -64.359 tors. eta vs tors. theta energy: -132.223 Dist. restrs. and SS energy: 49.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1403.561264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.561264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.699868 (E_RNA) where: Base-Base interactions energy: -967.761 where: short stacking energy: -406.586 Base-Backbone interact. energy: -2.280 local terms energy: -477.659184 where: bonds (distance) C4'-P energy: -85.098 bonds (distance) P-C4' energy: -84.255 flat angles C4'-P-C4' energy: -106.457 flat angles P-C4'-P energy: -73.269 tors. eta vs tors. theta energy: -128.581 Dist. restrs. and SS energy: 44.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1354.485448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.485448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.366024 (E_RNA) where: Base-Base interactions energy: -930.335 where: short stacking energy: -396.412 Base-Backbone interact. energy: -1.479 local terms energy: -470.552108 where: bonds (distance) C4'-P energy: -78.767 bonds (distance) P-C4' energy: -83.035 flat angles C4'-P-C4' energy: -108.692 flat angles P-C4'-P energy: -73.886 tors. eta vs tors. theta energy: -126.172 Dist. restrs. and SS energy: 47.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1326.075041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.075041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.078714 (E_RNA) where: Base-Base interactions energy: -919.571 where: short stacking energy: -377.342 Base-Backbone interact. energy: -2.376 local terms energy: -452.131576 where: bonds (distance) C4'-P energy: -92.957 bonds (distance) P-C4' energy: -75.103 flat angles C4'-P-C4' energy: -101.764 flat angles P-C4'-P energy: -62.314 tors. eta vs tors. theta energy: -119.993 Dist. restrs. and SS energy: 48.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1279.642763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.642763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.691333 (E_RNA) where: Base-Base interactions energy: -886.509 where: short stacking energy: -371.929 Base-Backbone interact. energy: -0.698 local terms energy: -433.484400 where: bonds (distance) C4'-P energy: -67.809 bonds (distance) P-C4' energy: -80.125 flat angles C4'-P-C4' energy: -101.645 flat angles P-C4'-P energy: -76.638 tors. eta vs tors. theta energy: -107.267 Dist. restrs. and SS energy: 41.049 (S_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: 133 Temperature: 1.250000 Total energy: -1184.917186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.917186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.949468 (E_RNA) where: Base-Base interactions energy: -831.051 where: short stacking energy: -355.077 Base-Backbone interact. energy: -3.697 local terms energy: -400.201447 where: bonds (distance) C4'-P energy: -63.518 bonds (distance) P-C4' energy: -85.077 flat angles C4'-P-C4' energy: -72.353 flat angles P-C4'-P energy: -64.412 tors. eta vs tors. theta energy: -114.841 Dist. restrs. and SS energy: 50.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1104.428078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.428078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.373657 (E_RNA) where: Base-Base interactions energy: -787.104 where: short stacking energy: -315.945 Base-Backbone interact. energy: 1.178 local terms energy: -371.447580 where: bonds (distance) C4'-P energy: -74.531 bonds (distance) P-C4' energy: -70.862 flat angles C4'-P-C4' energy: -79.662 flat angles P-C4'-P energy: -53.852 tors. eta vs tors. theta energy: -92.541 Dist. restrs. and SS energy: 52.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -994.278787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.278787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.986128 (E_RNA) where: Base-Base interactions energy: -672.849 where: short stacking energy: -256.982 Base-Backbone interact. energy: -1.526 local terms energy: -360.610324 where: bonds (distance) C4'-P energy: -63.727 bonds (distance) P-C4' energy: -79.239 flat angles C4'-P-C4' energy: -83.838 flat angles P-C4'-P energy: -58.254 tors. eta vs tors. theta energy: -75.552 Dist. restrs. and SS energy: 40.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1505.965442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.965442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.495925 (E_RNA) where: Base-Base interactions energy: -1050.040 where: short stacking energy: -468.088 Base-Backbone interact. energy: -1.210 local terms energy: -499.245340 where: bonds (distance) C4'-P energy: -87.583 bonds (distance) P-C4' energy: -89.993 flat angles C4'-P-C4' energy: -108.574 flat angles P-C4'-P energy: -74.550 tors. eta vs tors. theta energy: -138.545 Dist. restrs. and SS energy: 44.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1494.428906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.428906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.292647 (E_RNA) where: Base-Base interactions energy: -1059.591 where: short stacking energy: -472.141 Base-Backbone interact. energy: -1.255 local terms energy: -483.446931 where: bonds (distance) C4'-P energy: -90.197 bonds (distance) P-C4' energy: -87.999 flat angles C4'-P-C4' energy: -96.128 flat angles P-C4'-P energy: -59.706 tors. eta vs tors. theta energy: -149.417 Dist. restrs. and SS energy: 49.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1421.337156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.337156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.965814 (E_RNA) where: Base-Base interactions energy: -1002.587 where: short stacking energy: -426.278 Base-Backbone interact. energy: -1.508 local terms energy: -459.871207 where: bonds (distance) C4'-P energy: -80.500 bonds (distance) P-C4' energy: -86.023 flat angles C4'-P-C4' energy: -97.593 flat angles P-C4'-P energy: -62.352 tors. eta vs tors. theta energy: -133.403 Dist. restrs. and SS energy: 42.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1396.678816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.678816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.784221 (E_RNA) where: Base-Base interactions energy: -973.576 where: short stacking energy: -414.005 Base-Backbone interact. energy: -2.026 local terms energy: -469.182941 where: bonds (distance) C4'-P energy: -84.242 bonds (distance) P-C4' energy: -90.380 flat angles C4'-P-C4' energy: -94.145 flat angles P-C4'-P energy: -66.702 tors. eta vs tors. theta energy: -133.714 Dist. restrs. and SS energy: 48.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1345.187497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.187497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.382894 (E_RNA) where: Base-Base interactions energy: -930.786 where: short stacking energy: -385.376 Base-Backbone interact. energy: -1.540 local terms energy: -461.057027 where: bonds (distance) C4'-P energy: -81.733 bonds (distance) P-C4' energy: -91.594 flat angles C4'-P-C4' energy: -97.938 flat angles P-C4'-P energy: -68.074 tors. eta vs tors. theta energy: -121.718 Dist. restrs. and SS energy: 48.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1311.914017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.914017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.524013 (E_RNA) where: Base-Base interactions energy: -918.647 where: short stacking energy: -397.634 Base-Backbone interact. energy: -1.232 local terms energy: -437.645093 where: bonds (distance) C4'-P energy: -72.171 bonds (distance) P-C4' energy: -91.788 flat angles C4'-P-C4' energy: -83.833 flat angles P-C4'-P energy: -64.311 tors. eta vs tors. theta energy: -125.542 Dist. restrs. and SS energy: 45.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1257.188477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.188477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.445155 (E_RNA) where: Base-Base interactions energy: -903.051 where: short stacking energy: -370.022 Base-Backbone interact. energy: -1.162 local terms energy: -399.232731 where: bonds (distance) C4'-P energy: -72.268 bonds (distance) P-C4' energy: -86.885 flat angles C4'-P-C4' energy: -81.108 flat angles P-C4'-P energy: -57.367 tors. eta vs tors. theta energy: -101.604 Dist. restrs. and SS energy: 46.257 (S_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: 134 Temperature: 1.250000 Total energy: -1191.835900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.835900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.153374 (E_RNA) where: Base-Base interactions energy: -830.830 where: short stacking energy: -357.811 Base-Backbone interact. energy: 0.072 local terms energy: -408.395776 where: bonds (distance) C4'-P energy: -65.832 bonds (distance) P-C4' energy: -80.833 flat angles C4'-P-C4' energy: -94.922 flat angles P-C4'-P energy: -61.505 tors. eta vs tors. theta energy: -105.303 Dist. restrs. and SS energy: 47.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1068.803719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.803719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.008704 (E_RNA) where: Base-Base interactions energy: -748.410 where: short stacking energy: -311.970 Base-Backbone interact. energy: 2.054 local terms energy: -368.652834 where: bonds (distance) C4'-P energy: -76.702 bonds (distance) P-C4' energy: -80.653 flat angles C4'-P-C4' energy: -78.088 flat angles P-C4'-P energy: -49.208 tors. eta vs tors. theta energy: -84.001 Dist. restrs. and SS energy: 46.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -994.891559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.891559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.898434 (E_RNA) where: Base-Base interactions energy: -727.842 where: short stacking energy: -298.015 Base-Backbone interact. energy: 2.001 local terms energy: -326.057571 where: bonds (distance) C4'-P energy: -54.087 bonds (distance) P-C4' energy: -61.978 flat angles C4'-P-C4' energy: -86.482 flat angles P-C4'-P energy: -45.527 tors. eta vs tors. theta energy: -77.984 Dist. restrs. and SS energy: 57.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1505.034704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.034704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.281300 (E_RNA) where: Base-Base interactions energy: -1054.506 where: short stacking energy: -457.133 Base-Backbone interact. energy: -1.357 local terms energy: -492.418187 where: bonds (distance) C4'-P energy: -94.370 bonds (distance) P-C4' energy: -88.279 flat angles C4'-P-C4' energy: -102.301 flat angles P-C4'-P energy: -72.891 tors. eta vs tors. theta energy: -134.576 Dist. restrs. and SS energy: 43.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1495.099937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.099937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.938070 (E_RNA) where: Base-Base interactions energy: -1039.531 where: short stacking energy: -463.158 Base-Backbone interact. energy: -0.676 local terms energy: -500.731083 where: bonds (distance) C4'-P energy: -89.729 bonds (distance) P-C4' energy: -84.549 flat angles C4'-P-C4' energy: -112.398 flat angles P-C4'-P energy: -66.566 tors. eta vs tors. theta energy: -147.488 Dist. restrs. and SS energy: 45.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1452.546666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.546666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.911752 (E_RNA) where: Base-Base interactions energy: -1019.175 where: short stacking energy: -439.200 Base-Backbone interact. energy: -2.183 local terms energy: -475.553026 where: bonds (distance) C4'-P energy: -82.666 bonds (distance) P-C4' energy: -87.739 flat angles C4'-P-C4' energy: -93.181 flat angles P-C4'-P energy: -75.717 tors. eta vs tors. theta energy: -136.250 Dist. restrs. and SS energy: 44.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1398.404840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.404840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.527054 (E_RNA) where: Base-Base interactions energy: -969.431 where: short stacking energy: -416.839 Base-Backbone interact. energy: -1.499 local terms energy: -475.597720 where: bonds (distance) C4'-P energy: -86.530 bonds (distance) P-C4' energy: -97.019 flat angles C4'-P-C4' energy: -88.640 flat angles P-C4'-P energy: -71.086 tors. eta vs tors. theta energy: -132.323 Dist. restrs. and SS energy: 48.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1346.397879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.397879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.750538 (E_RNA) where: Base-Base interactions energy: -962.098 where: short stacking energy: -400.044 Base-Backbone interact. energy: -0.428 local terms energy: -433.224301 where: bonds (distance) C4'-P energy: -77.794 bonds (distance) P-C4' energy: -80.520 flat angles C4'-P-C4' energy: -98.997 flat angles P-C4'-P energy: -57.441 tors. eta vs tors. theta energy: -118.473 Dist. restrs. and SS energy: 49.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1325.719228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.719228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.550718 (E_RNA) where: Base-Base interactions energy: -932.563 where: short stacking energy: -400.509 Base-Backbone interact. energy: -0.235 local terms energy: -433.752272 where: bonds (distance) C4'-P energy: -73.509 bonds (distance) P-C4' energy: -81.175 flat angles C4'-P-C4' energy: -101.095 flat angles P-C4'-P energy: -51.442 tors. eta vs tors. theta energy: -126.532 Dist. restrs. and SS energy: 40.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1265.407305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.407305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.181342 (E_RNA) where: Base-Base interactions energy: -914.649 where: short stacking energy: -391.644 Base-Backbone interact. energy: -1.454 local terms energy: -396.078382 where: bonds (distance) C4'-P energy: -63.956 bonds (distance) P-C4' energy: -65.478 flat angles C4'-P-C4' energy: -90.600 flat angles P-C4'-P energy: -60.102 tors. eta vs tors. theta energy: -115.942 Dist. restrs. and SS energy: 46.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1193.355496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.355496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.466786 (E_RNA) where: Base-Base interactions energy: -849.441 where: short stacking energy: -353.664 Base-Backbone interact. energy: -0.086 local terms energy: -391.939130 where: bonds (distance) C4'-P energy: -74.934 bonds (distance) P-C4' energy: -80.311 flat angles C4'-P-C4' energy: -92.137 flat angles P-C4'-P energy: -40.499 tors. eta vs tors. theta energy: -104.058 Dist. restrs. and SS energy: 48.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1085.862796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.862796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.909447 (E_RNA) where: Base-Base interactions energy: -767.786 where: short stacking energy: -316.580 Base-Backbone interact. energy: -2.214 local terms energy: -367.909776 where: bonds (distance) C4'-P energy: -67.911 bonds (distance) P-C4' energy: -73.591 flat angles C4'-P-C4' energy: -86.275 flat angles P-C4'-P energy: -42.347 tors. eta vs tors. theta energy: -97.786 Dist. restrs. and SS energy: 52.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1024.586345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.586345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.959277 (E_RNA) where: Base-Base interactions energy: -712.986 where: short stacking energy: -299.459 Base-Backbone interact. energy: 2.277 local terms energy: -353.250936 where: bonds (distance) C4'-P energy: -72.761 bonds (distance) P-C4' energy: -62.045 flat angles C4'-P-C4' energy: -78.697 flat angles P-C4'-P energy: -59.619 tors. eta vs tors. theta energy: -80.129 Dist. restrs. and SS energy: 39.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1503.931725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.931725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.329951 (E_RNA) where: Base-Base interactions energy: -1043.565 where: short stacking energy: -461.401 Base-Backbone interact. energy: -2.951 local terms energy: -507.814430 where: bonds (distance) C4'-P energy: -99.595 bonds (distance) P-C4' energy: -87.097 flat angles C4'-P-C4' energy: -102.029 flat angles P-C4'-P energy: -78.992 tors. eta vs tors. theta energy: -140.102 Dist. restrs. and SS energy: 50.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1463.738395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.738395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.735743 (E_RNA) where: Base-Base interactions energy: -1016.294 where: short stacking energy: -452.219 Base-Backbone interact. energy: -0.762 local terms energy: -489.680085 where: bonds (distance) C4'-P energy: -100.747 bonds (distance) P-C4' energy: -92.485 flat angles C4'-P-C4' energy: -95.064 flat angles P-C4'-P energy: -67.372 tors. eta vs tors. theta energy: -134.012 Dist. restrs. and SS energy: 42.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1432.334447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.334447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.909639 (E_RNA) where: Base-Base interactions energy: -1005.600 where: short stacking energy: -427.377 Base-Backbone interact. energy: -0.192 local terms energy: -466.118424 where: bonds (distance) C4'-P energy: -94.582 bonds (distance) P-C4' energy: -82.270 flat angles C4'-P-C4' energy: -90.870 flat angles P-C4'-P energy: -66.263 tors. eta vs tors. theta energy: -132.134 Dist. restrs. and SS energy: 39.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1384.306044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.306044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.441511 (E_RNA) where: Base-Base interactions energy: -951.017 where: short stacking energy: -411.488 Base-Backbone interact. energy: -1.417 local terms energy: -479.007674 where: bonds (distance) C4'-P energy: -87.190 bonds (distance) P-C4' energy: -92.419 flat angles C4'-P-C4' energy: -102.860 flat angles P-C4'-P energy: -70.556 tors. eta vs tors. theta energy: -125.982 Dist. restrs. and SS energy: 47.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1337.318104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.318104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.845167 (E_RNA) where: Base-Base interactions energy: -915.275 where: short stacking energy: -399.135 Base-Backbone interact. energy: -0.349 local terms energy: -465.220981 where: bonds (distance) C4'-P energy: -80.668 bonds (distance) P-C4' energy: -89.251 flat angles C4'-P-C4' energy: -100.402 flat angles P-C4'-P energy: -74.722 tors. eta vs tors. theta energy: -120.179 Dist. restrs. and SS energy: 43.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1311.037721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.037721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.169323 (E_RNA) where: Base-Base interactions energy: -905.976 where: short stacking energy: -382.310 Base-Backbone interact. energy: 0.306 local terms energy: -452.499465 where: bonds (distance) C4'-P energy: -86.705 bonds (distance) P-C4' energy: -93.830 flat angles C4'-P-C4' energy: -96.794 flat angles P-C4'-P energy: -58.749 tors. eta vs tors. theta energy: -116.421 Dist. restrs. and SS energy: 47.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1288.894347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.894347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.571453 (E_RNA) where: Base-Base interactions energy: -908.147 where: short stacking energy: -384.749 Base-Backbone interact. energy: 1.837 local terms energy: -429.261812 where: bonds (distance) C4'-P energy: -92.095 bonds (distance) P-C4' energy: -76.586 flat angles C4'-P-C4' energy: -92.994 flat angles P-C4'-P energy: -57.053 tors. eta vs tors. theta energy: -110.534 Dist. restrs. and SS energy: 46.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1200.462560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.462560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.977866 (E_RNA) where: Base-Base interactions energy: -860.249 where: short stacking energy: -351.947 Base-Backbone interact. energy: 4.216 local terms energy: -391.944249 where: bonds (distance) C4'-P energy: -67.943 bonds (distance) P-C4' energy: -86.526 flat angles C4'-P-C4' energy: -83.086 flat angles P-C4'-P energy: -59.254 tors. eta vs tors. theta energy: -95.135 Dist. restrs. and SS energy: 47.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1156.083076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.083076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.493179 (E_RNA) where: Base-Base interactions energy: -842.387 where: short stacking energy: -352.753 Base-Backbone interact. energy: 0.138 local terms energy: -361.244750 where: bonds (distance) C4'-P energy: -58.304 bonds (distance) P-C4' energy: -73.663 flat angles C4'-P-C4' energy: -77.693 flat angles P-C4'-P energy: -47.851 tors. eta vs tors. theta energy: -103.735 Dist. restrs. and SS energy: 47.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1054.520525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.520525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.017153 (E_RNA) where: Base-Base interactions energy: -763.077 where: short stacking energy: -301.892 Base-Backbone interact. energy: 3.349 local terms energy: -336.289801 where: bonds (distance) C4'-P energy: -76.635 bonds (distance) P-C4' energy: -63.448 flat angles C4'-P-C4' energy: -61.954 flat angles P-C4'-P energy: -53.843 tors. eta vs tors. theta energy: -80.411 Dist. restrs. and SS energy: 41.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1510.458329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.458329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.137374 (E_RNA) where: Base-Base interactions energy: -1059.479 where: short stacking energy: -453.008 Base-Backbone interact. energy: -2.143 local terms energy: -496.515192 where: bonds (distance) C4'-P energy: -84.379 bonds (distance) P-C4' energy: -97.807 flat angles C4'-P-C4' energy: -110.012 flat angles P-C4'-P energy: -68.241 tors. eta vs tors. theta energy: -136.076 Dist. restrs. and SS energy: 47.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1511.166267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.166267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.577200 (E_RNA) where: Base-Base interactions energy: -1054.463 where: short stacking energy: -455.914 Base-Backbone interact. energy: -2.732 local terms energy: -501.382541 where: bonds (distance) C4'-P energy: -95.944 bonds (distance) P-C4' energy: -92.403 flat angles C4'-P-C4' energy: -103.316 flat angles P-C4'-P energy: -70.328 tors. eta vs tors. theta energy: -139.392 Dist. restrs. and SS energy: 47.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1437.696394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.696394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.614603 (E_RNA) where: Base-Base interactions energy: -1018.610 where: short stacking energy: -449.853 Base-Backbone interact. energy: -1.065 local terms energy: -462.939509 where: bonds (distance) C4'-P energy: -70.356 bonds (distance) P-C4' energy: -77.810 flat angles C4'-P-C4' energy: -105.314 flat angles P-C4'-P energy: -74.117 tors. eta vs tors. theta energy: -135.342 Dist. restrs. and SS energy: 44.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1415.244497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.244497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.995535 (E_RNA) where: Base-Base interactions energy: -978.407 where: short stacking energy: -435.028 Base-Backbone interact. energy: 0.661 local terms energy: -482.249253 where: bonds (distance) C4'-P energy: -84.536 bonds (distance) P-C4' energy: -94.290 flat angles C4'-P-C4' energy: -97.782 flat angles P-C4'-P energy: -70.715 tors. eta vs tors. theta energy: -134.926 Dist. restrs. and SS energy: 44.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1350.563966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.563966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.214060 (E_RNA) where: Base-Base interactions energy: -941.421 where: short stacking energy: -402.019 Base-Backbone interact. energy: -0.857 local terms energy: -449.935956 where: bonds (distance) C4'-P energy: -75.997 bonds (distance) P-C4' energy: -88.313 flat angles C4'-P-C4' energy: -94.551 flat angles P-C4'-P energy: -64.580 tors. eta vs tors. theta energy: -126.494 Dist. restrs. and SS energy: 41.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1315.933624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.933624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.409923 (E_RNA) where: Base-Base interactions energy: -939.210 where: short stacking energy: -397.473 Base-Backbone interact. energy: -3.357 local terms energy: -418.843102 where: bonds (distance) C4'-P energy: -83.132 bonds (distance) P-C4' energy: -70.881 flat angles C4'-P-C4' energy: -87.004 flat angles P-C4'-P energy: -63.884 tors. eta vs tors. theta energy: -113.942 Dist. restrs. and SS energy: 45.476 (S_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: -1273.134746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.134746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.300690 (E_RNA) where: Base-Base interactions energy: -910.381 where: short stacking energy: -374.927 Base-Backbone interact. energy: 9.692 local terms energy: -418.612354 where: bonds (distance) C4'-P energy: -74.412 bonds (distance) P-C4' energy: -82.581 flat angles C4'-P-C4' energy: -94.590 flat angles P-C4'-P energy: -51.434 tors. eta vs tors. theta energy: -115.596 Dist. restrs. and SS energy: 46.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1182.636979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.636979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.411655 (E_RNA) where: Base-Base interactions energy: -820.915 where: short stacking energy: -340.592 Base-Backbone interact. energy: 1.124 local terms energy: -408.620202 where: bonds (distance) C4'-P energy: -82.446 bonds (distance) P-C4' energy: -69.422 flat angles C4'-P-C4' energy: -89.378 flat angles P-C4'-P energy: -60.628 tors. eta vs tors. theta energy: -106.745 Dist. restrs. and SS energy: 45.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1100.843407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.843407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.855116 (E_RNA) where: Base-Base interactions energy: -808.460 where: short stacking energy: -309.591 Base-Backbone interact. energy: -1.158 local terms energy: -345.236894 where: bonds (distance) C4'-P energy: -54.447 bonds (distance) P-C4' energy: -74.966 flat angles C4'-P-C4' energy: -82.089 flat angles P-C4'-P energy: -50.066 tors. eta vs tors. theta energy: -83.669 Dist. restrs. and SS energy: 54.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1014.659400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.659400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.476460 (E_RNA) where: Base-Base interactions energy: -720.293 where: short stacking energy: -308.482 Base-Backbone interact. energy: 3.253 local terms energy: -347.436146 where: bonds (distance) C4'-P energy: -69.568 bonds (distance) P-C4' energy: -75.428 flat angles C4'-P-C4' energy: -74.818 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -89.153 Dist. restrs. and SS energy: 49.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1515.574759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.574759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.806864 (E_RNA) where: Base-Base interactions energy: -1036.381 where: short stacking energy: -474.018 Base-Backbone interact. energy: 0.409 local terms energy: -524.834947 where: bonds (distance) C4'-P energy: -93.924 bonds (distance) P-C4' energy: -100.703 flat angles C4'-P-C4' energy: -103.129 flat angles P-C4'-P energy: -82.684 tors. eta vs tors. theta energy: -144.396 Dist. restrs. and SS energy: 45.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1488.727767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.727767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.233730 (E_RNA) where: Base-Base interactions energy: -1051.551 where: short stacking energy: -464.677 Base-Backbone interact. energy: -3.096 local terms energy: -479.586545 where: bonds (distance) C4'-P energy: -82.891 bonds (distance) P-C4' energy: -90.309 flat angles C4'-P-C4' energy: -106.493 flat angles P-C4'-P energy: -58.166 tors. eta vs tors. theta energy: -141.728 Dist. restrs. and SS energy: 45.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1424.699640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.699640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.362807 (E_RNA) where: Base-Base interactions energy: -972.554 where: short stacking energy: -427.093 Base-Backbone interact. energy: -1.267 local terms energy: -493.541958 where: bonds (distance) C4'-P energy: -83.652 bonds (distance) P-C4' energy: -89.885 flat angles C4'-P-C4' energy: -107.195 flat angles P-C4'-P energy: -79.853 tors. eta vs tors. theta energy: -132.957 Dist. restrs. and SS energy: 42.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1370.603614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.603614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.386135 (E_RNA) where: Base-Base interactions energy: -953.593 where: short stacking energy: -393.534 Base-Backbone interact. energy: -2.711 local terms energy: -459.081731 where: bonds (distance) C4'-P energy: -75.006 bonds (distance) P-C4' energy: -82.014 flat angles C4'-P-C4' energy: -107.834 flat angles P-C4'-P energy: -67.566 tors. eta vs tors. theta energy: -126.661 Dist. restrs. and SS energy: 44.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1330.348266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.348266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.775357 (E_RNA) where: Base-Base interactions energy: -946.331 where: short stacking energy: -408.814 Base-Backbone interact. energy: -3.738 local terms energy: -423.706629 where: bonds (distance) C4'-P energy: -75.080 bonds (distance) P-C4' energy: -73.558 flat angles C4'-P-C4' energy: -92.022 flat angles P-C4'-P energy: -61.853 tors. eta vs tors. theta energy: -121.194 Dist. restrs. and SS energy: 43.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1293.395455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.395455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.489990 (E_RNA) where: Base-Base interactions energy: -916.324 where: short stacking energy: -379.262 Base-Backbone interact. energy: -1.949 local terms energy: -421.217449 where: bonds (distance) C4'-P energy: -75.562 bonds (distance) P-C4' energy: -79.573 flat angles C4'-P-C4' energy: -91.516 flat angles P-C4'-P energy: -62.112 tors. eta vs tors. theta energy: -112.455 Dist. restrs. and SS energy: 46.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1230.911345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.911345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.342321 (E_RNA) where: Base-Base interactions energy: -864.784 where: short stacking energy: -374.719 Base-Backbone interact. energy: -1.657 local terms energy: -405.900970 where: bonds (distance) C4'-P energy: -75.138 bonds (distance) P-C4' energy: -77.301 flat angles C4'-P-C4' energy: -88.645 flat angles P-C4'-P energy: -51.931 tors. eta vs tors. theta energy: -112.885 Dist. restrs. and SS energy: 41.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1228.137759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.137759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.151460 (E_RNA) where: Base-Base interactions energy: -872.160 where: short stacking energy: -371.769 Base-Backbone interact. energy: -0.248 local terms energy: -408.743290 where: bonds (distance) C4'-P energy: -75.203 bonds (distance) P-C4' energy: -78.899 flat angles C4'-P-C4' energy: -87.649 flat angles P-C4'-P energy: -55.794 tors. eta vs tors. theta energy: -111.197 Dist. restrs. and SS energy: 53.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1116.619808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.619808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.701020 (E_RNA) where: Base-Base interactions energy: -793.952 where: short stacking energy: -324.725 Base-Backbone interact. energy: -2.652 local terms energy: -370.096675 where: bonds (distance) C4'-P energy: -72.923 bonds (distance) P-C4' energy: -72.461 flat angles C4'-P-C4' energy: -80.764 flat angles P-C4'-P energy: -50.834 tors. eta vs tors. theta energy: -93.116 Dist. restrs. and SS energy: 50.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1090.178805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.178805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.040517 (E_RNA) where: Base-Base interactions energy: -758.926 where: short stacking energy: -309.450 Base-Backbone interact. energy: 2.665 local terms energy: -378.779534 where: bonds (distance) C4'-P energy: -73.887 bonds (distance) P-C4' energy: -67.484 flat angles C4'-P-C4' energy: -82.893 flat angles P-C4'-P energy: -56.999 tors. eta vs tors. theta energy: -97.517 Dist. restrs. and SS energy: 44.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1517.299744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.299744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.420517 (E_RNA) where: Base-Base interactions energy: -1056.233 where: short stacking energy: -463.810 Base-Backbone interact. energy: -2.659 local terms energy: -503.528172 where: bonds (distance) C4'-P energy: -89.550 bonds (distance) P-C4' energy: -90.095 flat angles C4'-P-C4' energy: -100.210 flat angles P-C4'-P energy: -80.105 tors. eta vs tors. theta energy: -143.568 Dist. restrs. and SS energy: 45.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1476.384337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.384337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.845790 (E_RNA) where: Base-Base interactions energy: -1031.458 where: short stacking energy: -460.322 Base-Backbone interact. energy: -0.522 local terms energy: -488.865398 where: bonds (distance) C4'-P energy: -89.461 bonds (distance) P-C4' energy: -90.043 flat angles C4'-P-C4' energy: -100.062 flat angles P-C4'-P energy: -72.992 tors. eta vs tors. theta energy: -136.307 Dist. restrs. and SS energy: 44.461 (S_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: 139 Temperature: 1.000000 Total energy: -1433.712714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.712714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.735433 (E_RNA) where: Base-Base interactions energy: -987.717 where: short stacking energy: -425.494 Base-Backbone interact. energy: -1.644 local terms energy: -483.373917 where: bonds (distance) C4'-P energy: -80.290 bonds (distance) P-C4' energy: -85.951 flat angles C4'-P-C4' energy: -105.755 flat angles P-C4'-P energy: -70.830 tors. eta vs tors. theta energy: -140.549 Dist. restrs. and SS energy: 39.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1358.680715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.680715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.602410 (E_RNA) where: Base-Base interactions energy: -960.607 where: short stacking energy: -407.085 Base-Backbone interact. energy: 0.488 local terms energy: -445.483834 where: bonds (distance) C4'-P energy: -81.647 bonds (distance) P-C4' energy: -76.657 flat angles C4'-P-C4' energy: -99.934 flat angles P-C4'-P energy: -67.811 tors. eta vs tors. theta energy: -119.436 Dist. restrs. and SS energy: 46.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1352.961305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.961305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.917570 (E_RNA) where: Base-Base interactions energy: -942.932 where: short stacking energy: -404.660 Base-Backbone interact. energy: 2.866 local terms energy: -451.850861 where: bonds (distance) C4'-P energy: -80.116 bonds (distance) P-C4' energy: -83.389 flat angles C4'-P-C4' energy: -88.386 flat angles P-C4'-P energy: -68.472 tors. eta vs tors. theta energy: -131.488 Dist. restrs. and SS energy: 38.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1298.730813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.730813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.741314 (E_RNA) where: Base-Base interactions energy: -908.522 where: short stacking energy: -381.286 Base-Backbone interact. energy: 3.421 local terms energy: -432.640115 where: bonds (distance) C4'-P energy: -74.006 bonds (distance) P-C4' energy: -83.625 flat angles C4'-P-C4' energy: -86.066 flat angles P-C4'-P energy: -65.470 tors. eta vs tors. theta energy: -123.474 Dist. restrs. and SS energy: 39.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1255.883012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.883012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.505300 (E_RNA) where: Base-Base interactions energy: -883.832 where: short stacking energy: -355.886 Base-Backbone interact. energy: -1.916 local terms energy: -419.756809 where: bonds (distance) C4'-P energy: -70.836 bonds (distance) P-C4' energy: -82.749 flat angles C4'-P-C4' energy: -93.278 flat angles P-C4'-P energy: -57.820 tors. eta vs tors. theta energy: -115.073 Dist. restrs. and SS energy: 49.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1236.454665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.454665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.051559 (E_RNA) where: Base-Base interactions energy: -888.254 where: short stacking energy: -357.297 Base-Backbone interact. energy: 1.144 local terms energy: -396.941712 where: bonds (distance) C4'-P energy: -89.788 bonds (distance) P-C4' energy: -60.854 flat angles C4'-P-C4' energy: -86.628 flat angles P-C4'-P energy: -59.252 tors. eta vs tors. theta energy: -100.420 Dist. restrs. and SS energy: 47.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1155.754177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.754177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.605879 (E_RNA) where: Base-Base interactions energy: -808.047 where: short stacking energy: -320.254 Base-Backbone interact. energy: -2.605 local terms energy: -392.953750 where: bonds (distance) C4'-P energy: -79.324 bonds (distance) P-C4' energy: -72.510 flat angles C4'-P-C4' energy: -87.928 flat angles P-C4'-P energy: -49.905 tors. eta vs tors. theta energy: -103.285 Dist. restrs. and SS energy: 47.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1083.975377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.975377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.111385 (E_RNA) where: Base-Base interactions energy: -750.496 where: short stacking energy: -283.302 Base-Backbone interact. energy: -0.852 local terms energy: -380.763928 where: bonds (distance) C4'-P energy: -84.174 bonds (distance) P-C4' energy: -82.270 flat angles C4'-P-C4' energy: -79.831 flat angles P-C4'-P energy: -49.601 tors. eta vs tors. theta energy: -84.887 Dist. restrs. and SS energy: 48.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1497.168108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.168108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.572951 (E_RNA) where: Base-Base interactions energy: -1046.149 where: short stacking energy: -449.162 Base-Backbone interact. energy: -0.527 local terms energy: -493.896838 where: bonds (distance) C4'-P energy: -79.475 bonds (distance) P-C4' energy: -94.255 flat angles C4'-P-C4' energy: -97.418 flat angles P-C4'-P energy: -84.747 tors. eta vs tors. theta energy: -138.002 Dist. restrs. and SS energy: 43.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1495.982867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.982867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.011411 (E_RNA) where: Base-Base interactions energy: -1058.795 where: short stacking energy: -447.129 Base-Backbone interact. energy: -1.149 local terms energy: -479.067504 where: bonds (distance) C4'-P energy: -77.944 bonds (distance) P-C4' energy: -85.770 flat angles C4'-P-C4' energy: -94.785 flat angles P-C4'-P energy: -77.282 tors. eta vs tors. theta energy: -143.286 Dist. restrs. and SS energy: 43.029 (S_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: 140 Temperature: 1.000000 Total energy: -1436.334936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.334936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.416627 (E_RNA) where: Base-Base interactions energy: -1001.622 where: short stacking energy: -445.863 Base-Backbone interact. energy: -1.978 local terms energy: -477.816995 where: bonds (distance) C4'-P energy: -93.103 bonds (distance) P-C4' energy: -81.275 flat angles C4'-P-C4' energy: -99.006 flat angles P-C4'-P energy: -63.229 tors. eta vs tors. theta energy: -141.204 Dist. restrs. and SS energy: 45.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1331.404512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.404512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.399435 (E_RNA) where: Base-Base interactions energy: -930.243 where: short stacking energy: -403.195 Base-Backbone interact. energy: -0.918 local terms energy: -444.238528 where: bonds (distance) C4'-P energy: -80.994 bonds (distance) P-C4' energy: -79.864 flat angles C4'-P-C4' energy: -96.814 flat angles P-C4'-P energy: -69.655 tors. eta vs tors. theta energy: -116.912 Dist. restrs. and SS energy: 43.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1343.600318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.600318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.422143 (E_RNA) where: Base-Base interactions energy: -944.308 where: short stacking energy: -405.812 Base-Backbone interact. energy: -3.474 local terms energy: -442.639622 where: bonds (distance) C4'-P energy: -72.873 bonds (distance) P-C4' energy: -78.835 flat angles C4'-P-C4' energy: -100.561 flat angles P-C4'-P energy: -68.281 tors. eta vs tors. theta energy: -122.089 Dist. restrs. and SS energy: 46.822 (S_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: 140 Temperature: 1.150000 Total energy: -1298.731306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.731306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.087568 (E_RNA) where: Base-Base interactions energy: -900.428 where: short stacking energy: -400.988 Base-Backbone interact. energy: 2.298 local terms energy: -442.956918 where: bonds (distance) C4'-P energy: -72.699 bonds (distance) P-C4' energy: -80.139 flat angles C4'-P-C4' energy: -93.360 flat angles P-C4'-P energy: -65.759 tors. eta vs tors. theta energy: -131.000 Dist. restrs. and SS energy: 42.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1275.781436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.781436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.585766 (E_RNA) where: Base-Base interactions energy: -901.033 where: short stacking energy: -385.015 Base-Backbone interact. energy: -1.046 local terms energy: -421.506384 where: bonds (distance) C4'-P energy: -83.634 bonds (distance) P-C4' energy: -72.837 flat angles C4'-P-C4' energy: -86.233 flat angles P-C4'-P energy: -55.430 tors. eta vs tors. theta energy: -123.373 Dist. restrs. and SS energy: 47.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1265.807961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.807961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.920748 (E_RNA) where: Base-Base interactions energy: -906.466 where: short stacking energy: -369.724 Base-Backbone interact. energy: -0.022 local terms energy: -404.433548 where: bonds (distance) C4'-P energy: -64.046 bonds (distance) P-C4' energy: -72.668 flat angles C4'-P-C4' energy: -91.846 flat angles P-C4'-P energy: -56.362 tors. eta vs tors. theta energy: -119.511 Dist. restrs. and SS energy: 45.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1072.556209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.556209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.551632 (E_RNA) where: Base-Base interactions energy: -757.433 where: short stacking energy: -313.257 Base-Backbone interact. energy: -1.372 local terms energy: -367.746459 where: bonds (distance) C4'-P energy: -67.216 bonds (distance) P-C4' energy: -69.589 flat angles C4'-P-C4' energy: -88.807 flat angles P-C4'-P energy: -56.395 tors. eta vs tors. theta energy: -85.739 Dist. restrs. and SS energy: 53.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1046.821184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.821184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.184128 (E_RNA) where: Base-Base interactions energy: -724.553 where: short stacking energy: -316.118 Base-Backbone interact. energy: -1.531 local terms energy: -364.100841 where: bonds (distance) C4'-P energy: -88.480 bonds (distance) P-C4' energy: -74.401 flat angles C4'-P-C4' energy: -73.096 flat angles P-C4'-P energy: -43.074 tors. eta vs tors. theta energy: -85.050 Dist. restrs. and SS energy: 43.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1522.606436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.606436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.789851 (E_RNA) where: Base-Base interactions energy: -1071.565 where: short stacking energy: -457.532 Base-Backbone interact. energy: -1.452 local terms energy: -492.773545 where: bonds (distance) C4'-P energy: -85.697 bonds (distance) P-C4' energy: -90.301 flat angles C4'-P-C4' energy: -101.856 flat angles P-C4'-P energy: -78.846 tors. eta vs tors. theta energy: -136.074 Dist. restrs. and SS energy: 43.183 (S_DIST_RNA) chem. 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: -1484.230979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.230979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.175404 (E_RNA) where: Base-Base interactions energy: -1033.998 where: short stacking energy: -445.805 Base-Backbone interact. energy: -0.956 local terms energy: -493.220650 where: bonds (distance) C4'-P energy: -98.911 bonds (distance) P-C4' energy: -88.595 flat angles C4'-P-C4' energy: -99.619 flat angles P-C4'-P energy: -64.586 tors. eta vs tors. theta energy: -141.510 Dist. restrs. and SS energy: 43.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1440.124704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.124704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.741230 (E_RNA) where: Base-Base interactions energy: -993.180 where: short stacking energy: -450.561 Base-Backbone interact. energy: -2.812 local terms energy: -489.749203 where: bonds (distance) C4'-P energy: -76.343 bonds (distance) P-C4' energy: -96.196 flat angles C4'-P-C4' energy: -108.124 flat angles P-C4'-P energy: -70.278 tors. eta vs tors. theta energy: -138.809 Dist. restrs. and SS energy: 45.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1388.782033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.782033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.149163 (E_RNA) where: Base-Base interactions energy: -970.348 where: short stacking energy: -434.755 Base-Backbone interact. energy: -0.897 local terms energy: -462.904498 where: bonds (distance) C4'-P energy: -78.057 bonds (distance) P-C4' energy: -93.398 flat angles C4'-P-C4' energy: -89.747 flat angles P-C4'-P energy: -73.315 tors. eta vs tors. theta energy: -128.387 Dist. restrs. and SS energy: 45.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1343.975908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.975908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.894706 (E_RNA) where: Base-Base interactions energy: -952.536 where: short stacking energy: -399.341 Base-Backbone interact. energy: 0.098 local terms energy: -439.456603 where: bonds (distance) C4'-P energy: -78.342 bonds (distance) P-C4' energy: -74.668 flat angles C4'-P-C4' energy: -101.751 flat angles P-C4'-P energy: -65.189 tors. eta vs tors. theta energy: -119.507 Dist. restrs. and SS energy: 47.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1316.103863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.103863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.964248 (E_RNA) where: Base-Base interactions energy: -916.299 where: short stacking energy: -407.849 Base-Backbone interact. energy: 3.280 local terms energy: -445.945415 where: bonds (distance) C4'-P energy: -91.869 bonds (distance) P-C4' energy: -81.492 flat angles C4'-P-C4' energy: -92.279 flat angles P-C4'-P energy: -58.089 tors. eta vs tors. theta energy: -122.217 Dist. restrs. and SS energy: 42.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1255.802067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.802067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.726783 (E_RNA) where: Base-Base interactions energy: -895.730 where: short stacking energy: -378.932 Base-Backbone interact. energy: -3.108 local terms energy: -406.889006 where: bonds (distance) C4'-P energy: -70.523 bonds (distance) P-C4' energy: -81.546 flat angles C4'-P-C4' energy: -86.736 flat angles P-C4'-P energy: -62.467 tors. eta vs tors. theta energy: -105.618 Dist. restrs. and SS energy: 49.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1232.898561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.898561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.476811 (E_RNA) where: Base-Base interactions energy: -878.551 where: short stacking energy: -380.221 Base-Backbone interact. energy: -0.500 local terms energy: -396.426035 where: bonds (distance) C4'-P energy: -75.100 bonds (distance) P-C4' energy: -69.855 flat angles C4'-P-C4' energy: -90.876 flat angles P-C4'-P energy: -51.449 tors. eta vs tors. theta energy: -109.147 Dist. restrs. and SS energy: 42.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1130.374170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.374170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.947685 (E_RNA) where: Base-Base interactions energy: -802.892 where: short stacking energy: -331.570 Base-Backbone interact. energy: -1.116 local terms energy: -380.940280 where: bonds (distance) C4'-P energy: -69.930 bonds (distance) P-C4' energy: -70.592 flat angles C4'-P-C4' energy: -91.938 flat angles P-C4'-P energy: -49.674 tors. eta vs tors. theta energy: -98.807 Dist. restrs. and SS energy: 54.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1058.484815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.484815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.125035 (E_RNA) where: Base-Base interactions energy: -754.539 where: short stacking energy: -295.684 Base-Backbone interact. energy: -0.724 local terms energy: -347.861929 where: bonds (distance) C4'-P energy: -70.393 bonds (distance) P-C4' energy: -73.855 flat angles C4'-P-C4' energy: -75.378 flat angles P-C4'-P energy: -44.350 tors. eta vs tors. theta energy: -83.886 Dist. restrs. and SS energy: 44.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1514.721863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.721863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.943391 (E_RNA) where: Base-Base interactions energy: -1073.975 where: short stacking energy: -456.353 Base-Backbone interact. energy: -0.515 local terms energy: -484.453795 where: bonds (distance) C4'-P energy: -97.938 bonds (distance) P-C4' energy: -92.078 flat angles C4'-P-C4' energy: -99.677 flat angles P-C4'-P energy: -64.166 tors. eta vs tors. theta energy: -130.596 Dist. restrs. and SS energy: 44.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1489.813661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.813661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.199975 (E_RNA) where: Base-Base interactions energy: -1044.574 where: short stacking energy: -448.909 Base-Backbone interact. energy: -0.929 local terms energy: -490.697034 where: bonds (distance) C4'-P energy: -83.947 bonds (distance) P-C4' energy: -86.964 flat angles C4'-P-C4' energy: -99.924 flat angles P-C4'-P energy: -77.571 tors. eta vs tors. theta energy: -142.291 Dist. restrs. and SS energy: 46.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1454.197620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.197620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.291108 (E_RNA) where: Base-Base interactions energy: -1025.770 where: short stacking energy: -455.132 Base-Backbone interact. energy: -1.839 local terms energy: -466.682360 where: bonds (distance) C4'-P energy: -87.797 bonds (distance) P-C4' energy: -75.758 flat angles C4'-P-C4' energy: -105.134 flat angles P-C4'-P energy: -62.476 tors. eta vs tors. theta energy: -135.518 Dist. restrs. and SS energy: 40.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1415.909481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.909481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.898107 (E_RNA) where: Base-Base interactions energy: -1008.520 where: short stacking energy: -420.835 Base-Backbone interact. energy: -1.944 local terms energy: -453.434657 where: bonds (distance) C4'-P energy: -91.922 bonds (distance) P-C4' energy: -74.575 flat angles C4'-P-C4' energy: -95.201 flat angles P-C4'-P energy: -62.974 tors. eta vs tors. theta energy: -128.764 Dist. restrs. and SS energy: 47.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1335.878922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.878922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.062279 (E_RNA) where: Base-Base interactions energy: -945.884 where: short stacking energy: -410.153 Base-Backbone interact. energy: -1.796 local terms energy: -435.381970 where: bonds (distance) C4'-P energy: -71.097 bonds (distance) P-C4' energy: -93.098 flat angles C4'-P-C4' energy: -92.733 flat angles P-C4'-P energy: -60.898 tors. eta vs tors. theta energy: -117.556 Dist. restrs. and SS energy: 47.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1299.100003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.100003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.726810 (E_RNA) where: Base-Base interactions energy: -911.422 where: short stacking energy: -382.232 Base-Backbone interact. energy: -0.974 local terms energy: -432.331038 where: bonds (distance) C4'-P energy: -79.913 bonds (distance) P-C4' energy: -75.800 flat angles C4'-P-C4' energy: -101.259 flat angles P-C4'-P energy: -58.159 tors. eta vs tors. theta energy: -117.200 Dist. restrs. and SS energy: 45.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1250.782305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.782305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.264634 (E_RNA) where: Base-Base interactions energy: -873.705 where: short stacking energy: -363.693 Base-Backbone interact. energy: 2.775 local terms energy: -423.334099 where: bonds (distance) C4'-P energy: -77.607 bonds (distance) P-C4' energy: -76.184 flat angles C4'-P-C4' energy: -90.230 flat angles P-C4'-P energy: -71.367 tors. eta vs tors. theta energy: -107.946 Dist. restrs. and SS energy: 43.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1235.737057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.737057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.930142 (E_RNA) where: Base-Base interactions energy: -846.973 where: short stacking energy: -361.086 Base-Backbone interact. energy: -1.293 local terms energy: -429.663835 where: bonds (distance) C4'-P energy: -78.676 bonds (distance) P-C4' energy: -76.951 flat angles C4'-P-C4' energy: -95.904 flat angles P-C4'-P energy: -65.880 tors. eta vs tors. theta energy: -112.253 Dist. restrs. and SS energy: 42.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1153.209864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.209864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.745206 (E_RNA) where: Base-Base interactions energy: -836.763 where: short stacking energy: -349.578 Base-Backbone interact. energy: 0.236 local terms energy: -368.218057 where: bonds (distance) C4'-P energy: -77.213 bonds (distance) P-C4' energy: -64.009 flat angles C4'-P-C4' energy: -72.513 flat angles P-C4'-P energy: -54.650 tors. eta vs tors. theta energy: -99.833 Dist. restrs. and SS energy: 51.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1010.778140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.778140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.054635 (E_RNA) where: Base-Base interactions energy: -700.341 where: short stacking energy: -291.586 Base-Backbone interact. energy: -2.617 local terms energy: -363.096466 where: bonds (distance) C4'-P energy: -73.783 bonds (distance) P-C4' energy: -71.818 flat angles C4'-P-C4' energy: -80.418 flat angles P-C4'-P energy: -51.431 tors. eta vs tors. theta energy: -85.646 Dist. restrs. and SS energy: 55.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1526.240065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.240065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.635486 (E_RNA) where: Base-Base interactions energy: -1062.987 where: short stacking energy: -468.424 Base-Backbone interact. energy: -0.787 local terms energy: -507.862060 where: bonds (distance) C4'-P energy: -91.576 bonds (distance) P-C4' energy: -92.303 flat angles C4'-P-C4' energy: -103.968 flat angles P-C4'-P energy: -72.090 tors. eta vs tors. theta energy: -147.926 Dist. restrs. and SS energy: 45.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1470.266426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.266426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.383542 (E_RNA) where: Base-Base interactions energy: -995.318 where: short stacking energy: -435.600 Base-Backbone interact. energy: -2.424 local terms energy: -516.641433 where: bonds (distance) C4'-P energy: -91.994 bonds (distance) P-C4' energy: -94.919 flat angles C4'-P-C4' energy: -111.114 flat angles P-C4'-P energy: -73.364 tors. eta vs tors. theta energy: -145.250 Dist. restrs. and SS energy: 44.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1438.953912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.953912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.768351 (E_RNA) where: Base-Base interactions energy: -1014.276 where: short stacking energy: -427.673 Base-Backbone interact. energy: -3.373 local terms energy: -463.119278 where: bonds (distance) C4'-P energy: -85.473 bonds (distance) P-C4' energy: -72.195 flat angles C4'-P-C4' energy: -104.980 flat angles P-C4'-P energy: -71.035 tors. eta vs tors. theta energy: -129.436 Dist. restrs. and SS energy: 41.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1321.625527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.625527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.767015 (E_RNA) where: Base-Base interactions energy: -915.248 where: short stacking energy: -380.491 Base-Backbone interact. energy: -2.054 local terms energy: -443.464357 where: bonds (distance) C4'-P energy: -82.042 bonds (distance) P-C4' energy: -82.518 flat angles C4'-P-C4' energy: -95.169 flat angles P-C4'-P energy: -67.659 tors. eta vs tors. theta energy: -116.076 Dist. restrs. and SS energy: 39.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1362.852910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.852910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.645875 (E_RNA) where: Base-Base interactions energy: -964.319 where: short stacking energy: -405.805 Base-Backbone interact. energy: -0.960 local terms energy: -446.367199 where: bonds (distance) C4'-P energy: -66.877 bonds (distance) P-C4' energy: -86.043 flat angles C4'-P-C4' energy: -99.669 flat angles P-C4'-P energy: -68.245 tors. eta vs tors. theta energy: -125.533 Dist. restrs. and SS energy: 48.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1294.934172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.934172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.502251 (E_RNA) where: Base-Base interactions energy: -920.199 where: short stacking energy: -383.959 Base-Backbone interact. energy: -0.719 local terms energy: -422.584535 where: bonds (distance) C4'-P energy: -81.905 bonds (distance) P-C4' energy: -80.160 flat angles C4'-P-C4' energy: -88.678 flat angles P-C4'-P energy: -56.405 tors. eta vs tors. theta energy: -115.436 Dist. restrs. and SS energy: 48.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1248.966160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.966160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.585664 (E_RNA) where: Base-Base interactions energy: -863.488 where: short stacking energy: -361.028 Base-Backbone interact. energy: -0.564 local terms energy: -425.533076 where: bonds (distance) C4'-P energy: -81.441 bonds (distance) P-C4' energy: -68.066 flat angles C4'-P-C4' energy: -88.434 flat angles P-C4'-P energy: -61.781 tors. eta vs tors. theta energy: -125.811 Dist. restrs. and SS energy: 40.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1249.512223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.512223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.879191 (E_RNA) where: Base-Base interactions energy: -893.193 where: short stacking energy: -355.125 Base-Backbone interact. energy: 3.305 local terms energy: -404.990866 where: bonds (distance) C4'-P energy: -67.872 bonds (distance) P-C4' energy: -84.212 flat angles C4'-P-C4' energy: -85.849 flat angles P-C4'-P energy: -54.712 tors. eta vs tors. theta energy: -112.346 Dist. restrs. and SS energy: 45.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1175.704898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.704898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.480874 (E_RNA) where: Base-Base interactions energy: -824.345 where: short stacking energy: -319.209 Base-Backbone interact. energy: -0.767 local terms energy: -401.369356 where: bonds (distance) C4'-P energy: -75.733 bonds (distance) P-C4' energy: -93.243 flat angles C4'-P-C4' energy: -78.688 flat angles P-C4'-P energy: -55.564 tors. eta vs tors. theta energy: -98.141 Dist. restrs. and SS energy: 50.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -998.039185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.039185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.626598 (E_RNA) where: Base-Base interactions energy: -704.597 where: short stacking energy: -300.311 Base-Backbone interact. energy: 10.441 local terms energy: -355.471108 where: bonds (distance) C4'-P energy: -53.546 bonds (distance) P-C4' energy: -84.075 flat angles C4'-P-C4' energy: -83.598 flat angles P-C4'-P energy: -49.487 tors. eta vs tors. theta energy: -84.766 Dist. restrs. and SS energy: 51.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1506.546450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.546450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.492524 (E_RNA) where: Base-Base interactions energy: -1057.748 where: short stacking energy: -477.764 Base-Backbone interact. energy: -1.808 local terms energy: -494.936777 where: bonds (distance) C4'-P energy: -75.470 bonds (distance) P-C4' energy: -102.380 flat angles C4'-P-C4' energy: -97.064 flat angles P-C4'-P energy: -71.828 tors. eta vs tors. theta energy: -148.195 Dist. restrs. and SS energy: 47.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1506.884908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.884908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.554317 (E_RNA) where: Base-Base interactions energy: -1047.733 where: short stacking energy: -445.064 Base-Backbone interact. energy: -2.044 local terms energy: -500.777063 where: bonds (distance) C4'-P energy: -92.883 bonds (distance) P-C4' energy: -89.186 flat angles C4'-P-C4' energy: -106.663 flat angles P-C4'-P energy: -69.370 tors. eta vs tors. theta energy: -142.675 Dist. restrs. and SS energy: 43.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1435.088826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.088826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.834011 (E_RNA) where: Base-Base interactions energy: -1004.679 where: short stacking energy: -439.030 Base-Backbone interact. energy: 0.177 local terms energy: -473.332476 where: bonds (distance) C4'-P energy: -84.120 bonds (distance) P-C4' energy: -82.195 flat angles C4'-P-C4' energy: -103.929 flat angles P-C4'-P energy: -64.789 tors. eta vs tors. theta energy: -138.299 Dist. restrs. and SS energy: 42.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1368.260054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.260054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.068797 (E_RNA) where: Base-Base interactions energy: -965.497 where: short stacking energy: -410.876 Base-Backbone interact. energy: -2.446 local terms energy: -446.126055 where: bonds (distance) C4'-P energy: -84.762 bonds (distance) P-C4' energy: -77.763 flat angles C4'-P-C4' energy: -98.537 flat angles P-C4'-P energy: -66.819 tors. eta vs tors. theta energy: -118.245 Dist. restrs. and SS energy: 45.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1358.631695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.631695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.102396 (E_RNA) where: Base-Base interactions energy: -974.224 where: short stacking energy: -416.954 Base-Backbone interact. energy: -3.029 local terms energy: -426.849057 where: bonds (distance) C4'-P energy: -76.798 bonds (distance) P-C4' energy: -70.227 flat angles C4'-P-C4' energy: -102.112 flat angles P-C4'-P energy: -61.666 tors. eta vs tors. theta energy: -116.046 Dist. restrs. and SS energy: 45.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1294.618787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.618787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.090186 (E_RNA) where: Base-Base interactions energy: -898.976 where: short stacking energy: -384.195 Base-Backbone interact. energy: 0.265 local terms energy: -442.378985 where: bonds (distance) C4'-P energy: -72.572 bonds (distance) P-C4' energy: -95.281 flat angles C4'-P-C4' energy: -98.735 flat angles P-C4'-P energy: -65.517 tors. eta vs tors. theta energy: -110.274 Dist. restrs. and SS energy: 46.471 (S_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: 144 Temperature: 1.200000 Total energy: -1274.490406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.490406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.065330 (E_RNA) where: Base-Base interactions energy: -903.065 where: short stacking energy: -376.366 Base-Backbone interact. energy: -0.705 local terms energy: -416.296027 where: bonds (distance) C4'-P energy: -71.731 bonds (distance) P-C4' energy: -69.908 flat angles C4'-P-C4' energy: -94.592 flat angles P-C4'-P energy: -62.977 tors. eta vs tors. theta energy: -117.087 Dist. restrs. and SS energy: 45.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1269.229649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.229649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.836026 (E_RNA) where: Base-Base interactions energy: -904.448 where: short stacking energy: -373.120 Base-Backbone interact. energy: -1.312 local terms energy: -406.075532 where: bonds (distance) C4'-P energy: -71.608 bonds (distance) P-C4' energy: -60.225 flat angles C4'-P-C4' energy: -83.037 flat angles P-C4'-P energy: -66.438 tors. eta vs tors. theta energy: -124.768 Dist. restrs. and SS energy: 42.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1147.558589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.558589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.296177 (E_RNA) where: Base-Base interactions energy: -828.371 where: short stacking energy: -337.451 Base-Backbone interact. energy: -0.149 local terms energy: -373.775897 where: bonds (distance) C4'-P energy: -62.904 bonds (distance) P-C4' energy: -66.148 flat angles C4'-P-C4' energy: -87.630 flat angles P-C4'-P energy: -58.562 tors. eta vs tors. theta energy: -98.532 Dist. restrs. and SS energy: 54.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1015.349160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.349160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.789272 (E_RNA) where: Base-Base interactions energy: -736.453 where: short stacking energy: -304.951 Base-Backbone interact. energy: -0.476 local terms energy: -329.859916 where: bonds (distance) C4'-P energy: -59.177 bonds (distance) P-C4' energy: -65.664 flat angles C4'-P-C4' energy: -62.964 flat angles P-C4'-P energy: -52.561 tors. eta vs tors. theta energy: -89.494 Dist. restrs. and SS energy: 51.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1513.025910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.025910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.090271 (E_RNA) where: Base-Base interactions energy: -1044.039 where: short stacking energy: -449.389 Base-Backbone interact. energy: -0.738 local terms energy: -513.312477 where: bonds (distance) C4'-P energy: -93.697 bonds (distance) P-C4' energy: -90.454 flat angles C4'-P-C4' energy: -114.816 flat angles P-C4'-P energy: -71.639 tors. eta vs tors. theta energy: -142.707 Dist. restrs. and SS energy: 45.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1490.772540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.772540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.178775 (E_RNA) where: Base-Base interactions energy: -1044.941 where: short stacking energy: -446.686 Base-Backbone interact. energy: -1.069 local terms energy: -490.169151 where: bonds (distance) C4'-P energy: -90.183 bonds (distance) P-C4' energy: -97.583 flat angles C4'-P-C4' energy: -95.680 flat angles P-C4'-P energy: -74.310 tors. eta vs tors. theta energy: -132.414 Dist. restrs. and SS energy: 45.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1428.944208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.944208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.611134 (E_RNA) where: Base-Base interactions energy: -998.268 where: short stacking energy: -435.260 Base-Backbone interact. energy: -2.332 local terms energy: -476.011094 where: bonds (distance) C4'-P energy: -85.861 bonds (distance) P-C4' energy: -90.910 flat angles C4'-P-C4' energy: -106.176 flat angles P-C4'-P energy: -64.475 tors. eta vs tors. theta energy: -128.588 Dist. restrs. and SS energy: 47.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1377.048266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.048266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.871072 (E_RNA) where: Base-Base interactions energy: -967.624 where: short stacking energy: -408.066 Base-Backbone interact. energy: -2.012 local terms energy: -454.235295 where: bonds (distance) C4'-P energy: -85.656 bonds (distance) P-C4' energy: -86.796 flat angles C4'-P-C4' energy: -93.254 flat angles P-C4'-P energy: -66.315 tors. eta vs tors. theta energy: -122.214 Dist. restrs. and SS energy: 46.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1373.120470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.120470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.125831 (E_RNA) where: Base-Base interactions energy: -976.182 where: short stacking energy: -407.756 Base-Backbone interact. energy: -0.662 local terms energy: -442.281893 where: bonds (distance) C4'-P energy: -85.508 bonds (distance) P-C4' energy: -81.601 flat angles C4'-P-C4' energy: -95.895 flat angles P-C4'-P energy: -58.793 tors. eta vs tors. theta energy: -120.485 Dist. restrs. and SS energy: 46.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1291.635202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.635202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.102700 (E_RNA) where: Base-Base interactions energy: -906.170 where: short stacking energy: -383.948 Base-Backbone interact. energy: 1.053 local terms energy: -428.985583 where: bonds (distance) C4'-P energy: -70.045 bonds (distance) P-C4' energy: -93.627 flat angles C4'-P-C4' energy: -81.995 flat angles P-C4'-P energy: -59.181 tors. eta vs tors. theta energy: -124.138 Dist. restrs. and SS energy: 42.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1294.174223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.174223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.797280 (E_RNA) where: Base-Base interactions energy: -914.576 where: short stacking energy: -383.358 Base-Backbone interact. energy: -1.822 local terms energy: -422.399590 where: bonds (distance) C4'-P energy: -75.086 bonds (distance) P-C4' energy: -72.605 flat angles C4'-P-C4' energy: -87.940 flat angles P-C4'-P energy: -59.237 tors. eta vs tors. theta energy: -127.532 Dist. restrs. and SS energy: 44.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1237.975118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.975118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.537877 (E_RNA) where: Base-Base interactions energy: -861.659 where: short stacking energy: -363.489 Base-Backbone interact. energy: -0.372 local terms energy: -417.506972 where: bonds (distance) C4'-P energy: -88.722 bonds (distance) P-C4' energy: -77.374 flat angles C4'-P-C4' energy: -78.221 flat angles P-C4'-P energy: -50.496 tors. eta vs tors. theta energy: -122.695 Dist. restrs. and SS energy: 41.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1160.069414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.069414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.822852 (E_RNA) where: Base-Base interactions energy: -846.987 where: short stacking energy: -346.139 Base-Backbone interact. energy: -1.846 local terms energy: -361.989594 where: bonds (distance) C4'-P energy: -80.271 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -74.579 flat angles P-C4'-P energy: -50.241 tors. eta vs tors. theta energy: -111.470 Dist. restrs. and SS energy: 50.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1038.368243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.368243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.298968 (E_RNA) where: Base-Base interactions energy: -753.714 where: short stacking energy: -309.308 Base-Backbone interact. energy: -2.095 local terms energy: -320.489491 where: bonds (distance) C4'-P energy: -53.789 bonds (distance) P-C4' energy: -66.673 flat angles C4'-P-C4' energy: -76.637 flat angles P-C4'-P energy: -43.611 tors. eta vs tors. theta energy: -79.780 Dist. restrs. and SS energy: 37.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1508.626488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.626488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.376475 (E_RNA) where: Base-Base interactions energy: -1048.964 where: short stacking energy: -471.010 Base-Backbone interact. energy: -0.697 local terms energy: -499.714926 where: bonds (distance) C4'-P energy: -81.505 bonds (distance) P-C4' energy: -87.225 flat angles C4'-P-C4' energy: -96.951 flat angles P-C4'-P energy: -79.200 tors. eta vs tors. theta energy: -154.834 Dist. restrs. and SS energy: 40.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1482.958761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.958761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.378771 (E_RNA) where: Base-Base interactions energy: -1011.755 where: short stacking energy: -439.631 Base-Backbone interact. energy: -2.806 local terms energy: -512.817906 where: bonds (distance) C4'-P energy: -93.093 bonds (distance) P-C4' energy: -94.103 flat angles C4'-P-C4' energy: -108.160 flat angles P-C4'-P energy: -75.825 tors. eta vs tors. theta energy: -141.637 Dist. restrs. and SS energy: 44.420 (S_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: 146 Temperature: 1.000000 Total energy: -1466.023561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.023561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.784184 (E_RNA) where: Base-Base interactions energy: -1032.239 where: short stacking energy: -453.404 Base-Backbone interact. energy: -1.809 local terms energy: -477.736444 where: bonds (distance) C4'-P energy: -96.243 bonds (distance) P-C4' energy: -93.660 flat angles C4'-P-C4' energy: -88.410 flat angles P-C4'-P energy: -61.738 tors. eta vs tors. theta energy: -137.686 Dist. restrs. and SS energy: 45.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1396.599919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.599919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.825695 (E_RNA) where: Base-Base interactions energy: -965.133 where: short stacking energy: -419.219 Base-Backbone interact. energy: -3.512 local terms energy: -470.181216 where: bonds (distance) C4'-P energy: -82.492 bonds (distance) P-C4' energy: -79.990 flat angles C4'-P-C4' energy: -102.064 flat angles P-C4'-P energy: -78.177 tors. eta vs tors. theta energy: -127.459 Dist. restrs. and SS energy: 42.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1360.256920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.256920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.376841 (E_RNA) where: Base-Base interactions energy: -964.024 where: short stacking energy: -415.079 Base-Backbone interact. energy: -0.749 local terms energy: -443.603303 where: bonds (distance) C4'-P energy: -76.157 bonds (distance) P-C4' energy: -77.089 flat angles C4'-P-C4' energy: -102.507 flat angles P-C4'-P energy: -63.146 tors. eta vs tors. theta energy: -124.704 Dist. restrs. and SS energy: 48.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1312.162105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.162105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.632410 (E_RNA) where: Base-Base interactions energy: -907.382 where: short stacking energy: -388.863 Base-Backbone interact. energy: 0.045 local terms energy: -445.295268 where: bonds (distance) C4'-P energy: -76.081 bonds (distance) P-C4' energy: -81.388 flat angles C4'-P-C4' energy: -93.716 flat angles P-C4'-P energy: -74.468 tors. eta vs tors. theta energy: -119.642 Dist. restrs. and SS energy: 40.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1259.309106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.309106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.187675 (E_RNA) where: Base-Base interactions energy: -880.888 where: short stacking energy: -371.744 Base-Backbone interact. energy: -1.809 local terms energy: -418.491190 where: bonds (distance) C4'-P energy: -77.793 bonds (distance) P-C4' energy: -83.028 flat angles C4'-P-C4' energy: -85.043 flat angles P-C4'-P energy: -47.075 tors. eta vs tors. theta energy: -125.553 Dist. restrs. and SS energy: 41.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1220.493007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.493007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.689463 (E_RNA) where: Base-Base interactions energy: -866.616 where: short stacking energy: -337.260 Base-Backbone interact. energy: -3.455 local terms energy: -395.618732 where: bonds (distance) C4'-P energy: -72.846 bonds (distance) P-C4' energy: -80.559 flat angles C4'-P-C4' energy: -82.490 flat angles P-C4'-P energy: -61.471 tors. eta vs tors. theta energy: -98.253 Dist. restrs. and SS energy: 45.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1161.692450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.692450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.350804 (E_RNA) where: Base-Base interactions energy: -846.597 where: short stacking energy: -335.005 Base-Backbone interact. energy: 1.383 local terms energy: -368.136010 where: bonds (distance) C4'-P energy: -68.454 bonds (distance) P-C4' energy: -82.714 flat angles C4'-P-C4' energy: -76.712 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -105.702 Dist. restrs. and SS energy: 51.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1036.025967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.025967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.398154 (E_RNA) where: Base-Base interactions energy: -739.198 where: short stacking energy: -308.333 Base-Backbone interact. energy: -0.780 local terms energy: -344.420337 where: bonds (distance) C4'-P energy: -60.051 bonds (distance) P-C4' energy: -59.004 flat angles C4'-P-C4' energy: -83.739 flat angles P-C4'-P energy: -48.569 tors. eta vs tors. theta energy: -93.058 Dist. restrs. and SS energy: 48.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1492.807506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.807506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.306969 (E_RNA) where: Base-Base interactions energy: -1043.198 where: short stacking energy: -447.015 Base-Backbone interact. energy: -1.939 local terms energy: -489.169929 where: bonds (distance) C4'-P energy: -87.080 bonds (distance) P-C4' energy: -83.296 flat angles C4'-P-C4' energy: -104.293 flat angles P-C4'-P energy: -80.411 tors. eta vs tors. theta energy: -134.090 Dist. restrs. and SS energy: 41.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1488.496073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.496073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.018278 (E_RNA) where: Base-Base interactions energy: -1043.874 where: short stacking energy: -463.657 Base-Backbone interact. energy: -2.421 local terms energy: -485.722489 where: bonds (distance) C4'-P energy: -87.890 bonds (distance) P-C4' energy: -80.856 flat angles C4'-P-C4' energy: -108.736 flat angles P-C4'-P energy: -69.065 tors. eta vs tors. theta energy: -139.176 Dist. restrs. and SS energy: 43.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1444.653951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.653951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.138458 (E_RNA) where: Base-Base interactions energy: -1011.051 where: short stacking energy: -441.310 Base-Backbone interact. energy: -1.368 local terms energy: -479.719667 where: bonds (distance) C4'-P energy: -83.878 bonds (distance) P-C4' energy: -80.311 flat angles C4'-P-C4' energy: -100.761 flat angles P-C4'-P energy: -74.244 tors. eta vs tors. theta energy: -140.525 Dist. restrs. and SS energy: 47.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1388.529781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.529781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.933564 (E_RNA) where: Base-Base interactions energy: -977.332 where: short stacking energy: -413.648 Base-Backbone interact. energy: -1.997 local terms energy: -451.604508 where: bonds (distance) C4'-P energy: -92.958 bonds (distance) P-C4' energy: -90.405 flat angles C4'-P-C4' energy: -86.184 flat angles P-C4'-P energy: -59.432 tors. eta vs tors. theta energy: -122.625 Dist. restrs. and SS energy: 42.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1352.231313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.231313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.765053 (E_RNA) where: Base-Base interactions energy: -952.760 where: short stacking energy: -398.488 Base-Backbone interact. energy: -1.891 local terms energy: -443.114055 where: bonds (distance) C4'-P energy: -76.942 bonds (distance) P-C4' energy: -91.092 flat angles C4'-P-C4' energy: -89.292 flat angles P-C4'-P energy: -65.138 tors. eta vs tors. theta energy: -120.650 Dist. restrs. and SS energy: 45.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1302.686966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.686966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.841997 (E_RNA) where: Base-Base interactions energy: -891.447 where: short stacking energy: -357.848 Base-Backbone interact. energy: 3.710 local terms energy: -457.105596 where: bonds (distance) C4'-P energy: -93.460 bonds (distance) P-C4' energy: -92.720 flat angles C4'-P-C4' energy: -90.575 flat angles P-C4'-P energy: -54.120 tors. eta vs tors. theta energy: -126.230 Dist. restrs. and SS energy: 42.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1278.685116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.685116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.969974 (E_RNA) where: Base-Base interactions energy: -932.456 where: short stacking energy: -378.392 Base-Backbone interact. energy: 0.390 local terms energy: -387.903905 where: bonds (distance) C4'-P energy: -55.430 bonds (distance) P-C4' energy: -80.776 flat angles C4'-P-C4' energy: -85.390 flat angles P-C4'-P energy: -52.186 tors. eta vs tors. theta energy: -114.122 Dist. restrs. and SS energy: 41.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1189.745301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.745301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.089301 (E_RNA) where: Base-Base interactions energy: -861.198 where: short stacking energy: -355.039 Base-Backbone interact. energy: -0.327 local terms energy: -368.564170 where: bonds (distance) C4'-P energy: -59.867 bonds (distance) P-C4' energy: -67.867 flat angles C4'-P-C4' energy: -80.519 flat angles P-C4'-P energy: -53.500 tors. eta vs tors. theta energy: -106.810 Dist. restrs. and SS energy: 40.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1111.556109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.556109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.828106 (E_RNA) where: Base-Base interactions energy: -827.216 where: short stacking energy: -326.171 Base-Backbone interact. energy: -1.390 local terms energy: -338.221919 where: bonds (distance) C4'-P energy: -64.346 bonds (distance) P-C4' energy: -61.893 flat angles C4'-P-C4' energy: -73.725 flat angles P-C4'-P energy: -46.090 tors. eta vs tors. theta energy: -92.168 Dist. restrs. and SS energy: 55.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1004.948186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.948186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.468465 (E_RNA) where: Base-Base interactions energy: -696.941 where: short stacking energy: -281.486 Base-Backbone interact. energy: -3.067 local terms energy: -350.459780 where: bonds (distance) C4'-P energy: -63.697 bonds (distance) P-C4' energy: -75.801 flat angles C4'-P-C4' energy: -86.909 flat angles P-C4'-P energy: -45.715 tors. eta vs tors. theta energy: -78.338 Dist. restrs. and SS energy: 45.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1508.794529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.794529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.872897 (E_RNA) where: Base-Base interactions energy: -1035.114 where: short stacking energy: -452.106 Base-Backbone interact. energy: -1.178 local terms energy: -513.581373 where: bonds (distance) C4'-P energy: -93.302 bonds (distance) P-C4' energy: -99.874 flat angles C4'-P-C4' energy: -114.061 flat angles P-C4'-P energy: -67.273 tors. eta vs tors. theta energy: -139.072 Dist. restrs. and SS energy: 41.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1458.907694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.907694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.779136 (E_RNA) where: Base-Base interactions energy: -1001.469 where: short stacking energy: -444.222 Base-Backbone interact. energy: -1.300 local terms energy: -501.010963 where: bonds (distance) C4'-P energy: -97.477 bonds (distance) P-C4' energy: -101.180 flat angles C4'-P-C4' energy: -106.757 flat angles P-C4'-P energy: -62.141 tors. eta vs tors. theta energy: -133.456 Dist. restrs. and SS energy: 44.871 (S_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: 148 Temperature: 1.000000 Total energy: -1426.101854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.101854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.264337 (E_RNA) where: Base-Base interactions energy: -1004.333 where: short stacking energy: -423.372 Base-Backbone interact. energy: -0.282 local terms energy: -467.649111 where: bonds (distance) C4'-P energy: -84.158 bonds (distance) P-C4' energy: -94.340 flat angles C4'-P-C4' energy: -95.360 flat angles P-C4'-P energy: -67.969 tors. eta vs tors. theta energy: -125.822 Dist. restrs. and SS energy: 46.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1384.223758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.223758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.452334 (E_RNA) where: Base-Base interactions energy: -980.591 where: short stacking energy: -419.341 Base-Backbone interact. energy: -2.298 local terms energy: -442.563615 where: bonds (distance) C4'-P energy: -77.069 bonds (distance) P-C4' energy: -74.431 flat angles C4'-P-C4' energy: -92.603 flat angles P-C4'-P energy: -71.180 tors. eta vs tors. theta energy: -127.280 Dist. restrs. and SS energy: 41.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1377.952272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.952272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.225297 (E_RNA) where: Base-Base interactions energy: -981.704 where: short stacking energy: -417.730 Base-Backbone interact. energy: 1.423 local terms energy: -446.943957 where: bonds (distance) C4'-P energy: -85.806 bonds (distance) P-C4' energy: -80.517 flat angles C4'-P-C4' energy: -100.928 flat angles P-C4'-P energy: -54.551 tors. eta vs tors. theta energy: -125.142 Dist. restrs. and SS energy: 49.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1337.968235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.968235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.523605 (E_RNA) where: Base-Base interactions energy: -940.948 where: short stacking energy: -409.132 Base-Backbone interact. energy: -0.530 local terms energy: -444.045657 where: bonds (distance) C4'-P energy: -86.593 bonds (distance) P-C4' energy: -82.818 flat angles C4'-P-C4' energy: -86.574 flat angles P-C4'-P energy: -59.520 tors. eta vs tors. theta energy: -128.540 Dist. restrs. and SS energy: 47.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1267.733147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.733147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.486482 (E_RNA) where: Base-Base interactions energy: -899.988 where: short stacking energy: -362.731 Base-Backbone interact. energy: -0.532 local terms energy: -413.967415 where: bonds (distance) C4'-P energy: -73.255 bonds (distance) P-C4' energy: -73.478 flat angles C4'-P-C4' energy: -85.411 flat angles P-C4'-P energy: -65.357 tors. eta vs tors. theta energy: -116.467 Dist. restrs. and SS energy: 46.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1206.332532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.332532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.541083 (E_RNA) where: Base-Base interactions energy: -859.265 where: short stacking energy: -345.510 Base-Backbone interact. energy: -1.561 local terms energy: -385.714806 where: bonds (distance) C4'-P energy: -69.346 bonds (distance) P-C4' energy: -73.045 flat angles C4'-P-C4' energy: -81.471 flat angles P-C4'-P energy: -52.285 tors. eta vs tors. theta energy: -109.568 Dist. restrs. and SS energy: 40.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1140.816897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.816897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.389291 (E_RNA) where: Base-Base interactions energy: -831.865 where: short stacking energy: -342.495 Base-Backbone interact. energy: -1.902 local terms energy: -361.622372 where: bonds (distance) C4'-P energy: -71.768 bonds (distance) P-C4' energy: -65.636 flat angles C4'-P-C4' energy: -81.876 flat angles P-C4'-P energy: -43.916 tors. eta vs tors. theta energy: -98.426 Dist. restrs. and SS energy: 54.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1138.592393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.592393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.107754 (E_RNA) where: Base-Base interactions energy: -816.158 where: short stacking energy: -334.334 Base-Backbone interact. energy: -2.942 local terms energy: -375.007406 where: bonds (distance) C4'-P energy: -49.761 bonds (distance) P-C4' energy: -78.905 flat angles C4'-P-C4' energy: -90.333 flat angles P-C4'-P energy: -62.306 tors. eta vs tors. theta energy: -93.701 Dist. restrs. and SS energy: 55.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1502.261148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.261148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.133125 (E_RNA) where: Base-Base interactions energy: -1021.752 where: short stacking energy: -456.953 Base-Backbone interact. energy: -2.990 local terms energy: -520.390588 where: bonds (distance) C4'-P energy: -91.063 bonds (distance) P-C4' energy: -97.193 flat angles C4'-P-C4' energy: -106.019 flat angles P-C4'-P energy: -77.717 tors. eta vs tors. theta energy: -148.399 Dist. restrs. and SS energy: 42.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1476.821480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.821480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.997651 (E_RNA) where: Base-Base interactions energy: -1031.938 where: short stacking energy: -455.572 Base-Backbone interact. energy: -0.474 local terms energy: -486.585788 where: bonds (distance) C4'-P energy: -79.323 bonds (distance) P-C4' energy: -91.313 flat angles C4'-P-C4' energy: -104.498 flat angles P-C4'-P energy: -77.428 tors. eta vs tors. theta energy: -134.025 Dist. restrs. and SS energy: 42.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1438.774391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.774391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.060286 (E_RNA) where: Base-Base interactions energy: -1003.901 where: short stacking energy: -434.377 Base-Backbone interact. energy: -1.875 local terms energy: -477.284840 where: bonds (distance) C4'-P energy: -80.723 bonds (distance) P-C4' energy: -93.843 flat angles C4'-P-C4' energy: -103.798 flat angles P-C4'-P energy: -71.473 tors. eta vs tors. theta energy: -127.448 Dist. restrs. and SS energy: 44.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1393.443102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.443102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.773288 (E_RNA) where: Base-Base interactions energy: -993.067 where: short stacking energy: -432.735 Base-Backbone interact. energy: -2.908 local terms energy: -441.798322 where: bonds (distance) C4'-P energy: -73.684 bonds (distance) P-C4' energy: -79.147 flat angles C4'-P-C4' energy: -105.126 flat angles P-C4'-P energy: -61.414 tors. eta vs tors. theta energy: -122.427 Dist. restrs. and SS energy: 44.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1353.993702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.993702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.411868 (E_RNA) where: Base-Base interactions energy: -959.348 where: short stacking energy: -413.848 Base-Backbone interact. energy: -2.390 local terms energy: -442.673958 where: bonds (distance) C4'-P energy: -78.468 bonds (distance) P-C4' energy: -83.981 flat angles C4'-P-C4' energy: -94.099 flat angles P-C4'-P energy: -70.411 tors. eta vs tors. theta energy: -115.715 Dist. restrs. and SS energy: 50.418 (S_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: -1308.555006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.555006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.853507 (E_RNA) where: Base-Base interactions energy: -938.092 where: short stacking energy: -410.204 Base-Backbone interact. energy: -0.735 local terms energy: -418.026783 where: bonds (distance) C4'-P energy: -59.759 bonds (distance) P-C4' energy: -75.000 flat angles C4'-P-C4' energy: -89.961 flat angles P-C4'-P energy: -62.389 tors. eta vs tors. theta energy: -130.917 Dist. restrs. and SS energy: 48.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1291.934214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.934214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.518303 (E_RNA) where: Base-Base interactions energy: -906.273 where: short stacking energy: -377.124 Base-Backbone interact. energy: -0.558 local terms energy: -433.686432 where: bonds (distance) C4'-P energy: -73.101 bonds (distance) P-C4' energy: -71.825 flat angles C4'-P-C4' energy: -93.664 flat angles P-C4'-P energy: -73.373 tors. eta vs tors. theta energy: -121.723 Dist. restrs. and SS energy: 48.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1215.069538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.069538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.647933 (E_RNA) where: Base-Base interactions energy: -861.504 where: short stacking energy: -365.614 Base-Backbone interact. energy: -2.440 local terms energy: -393.704755 where: bonds (distance) C4'-P energy: -61.503 bonds (distance) P-C4' energy: -81.004 flat angles C4'-P-C4' energy: -87.218 flat angles P-C4'-P energy: -44.287 tors. eta vs tors. theta energy: -119.693 Dist. restrs. and SS energy: 42.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1110.398064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.398064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.809270 (E_RNA) where: Base-Base interactions energy: -801.597 where: short stacking energy: -332.145 Base-Backbone interact. energy: -3.373 local terms energy: -356.838966 where: bonds (distance) C4'-P energy: -60.175 bonds (distance) P-C4' energy: -76.193 flat angles C4'-P-C4' energy: -75.101 flat angles P-C4'-P energy: -57.976 tors. eta vs tors. theta energy: -87.394 Dist. restrs. and SS energy: 51.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1077.659400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.659400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.438451 (E_RNA) where: Base-Base interactions energy: -738.571 where: short stacking energy: -297.870 Base-Backbone interact. energy: -2.385 local terms energy: -377.482148 where: bonds (distance) C4'-P energy: -76.794 bonds (distance) P-C4' energy: -87.633 flat angles C4'-P-C4' energy: -70.155 flat angles P-C4'-P energy: -56.760 tors. eta vs tors. theta energy: -86.140 Dist. restrs. and SS energy: 40.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1520.642111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.642111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.140029 (E_RNA) where: Base-Base interactions energy: -1063.328 where: short stacking energy: -454.615 Base-Backbone interact. energy: -1.871 local terms energy: -498.941298 where: bonds (distance) C4'-P energy: -86.251 bonds (distance) P-C4' energy: -93.566 flat angles C4'-P-C4' energy: -108.618 flat angles P-C4'-P energy: -68.407 tors. eta vs tors. theta energy: -142.099 Dist. restrs. and SS energy: 43.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1476.870474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.870474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.183362 (E_RNA) where: Base-Base interactions energy: -1020.513 where: short stacking energy: -445.778 Base-Backbone interact. energy: 0.524 local terms energy: -499.194400 where: bonds (distance) C4'-P energy: -92.511 bonds (distance) P-C4' energy: -89.775 flat angles C4'-P-C4' energy: -102.740 flat angles P-C4'-P energy: -76.328 tors. eta vs tors. theta energy: -137.841 Dist. restrs. and SS energy: 42.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1450.700188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.700188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.283577 (E_RNA) where: Base-Base interactions energy: -1028.137 where: short stacking energy: -443.488 Base-Backbone interact. energy: -0.261 local terms energy: -472.884855 where: bonds (distance) C4'-P energy: -87.122 bonds (distance) P-C4' energy: -81.497 flat angles C4'-P-C4' energy: -85.953 flat angles P-C4'-P energy: -72.224 tors. eta vs tors. theta energy: -146.088 Dist. restrs. and SS energy: 50.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1374.590891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.590891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.363589 (E_RNA) where: Base-Base interactions energy: -944.995 where: short stacking energy: -400.993 Base-Backbone interact. energy: -0.718 local terms energy: -475.649878 where: bonds (distance) C4'-P energy: -90.234 bonds (distance) P-C4' energy: -84.446 flat angles C4'-P-C4' energy: -98.243 flat angles P-C4'-P energy: -71.933 tors. eta vs tors. theta energy: -130.793 Dist. restrs. and SS energy: 46.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1353.964223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.964223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.400725 (E_RNA) where: Base-Base interactions energy: -939.445 where: short stacking energy: -393.998 Base-Backbone interact. energy: -1.376 local terms energy: -455.578935 where: bonds (distance) C4'-P energy: -79.072 bonds (distance) P-C4' energy: -88.007 flat angles C4'-P-C4' energy: -101.435 flat angles P-C4'-P energy: -59.355 tors. eta vs tors. theta energy: -127.709 Dist. restrs. and SS energy: 42.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1325.678397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.678397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.980708 (E_RNA) where: Base-Base interactions energy: -939.975 where: short stacking energy: -399.532 Base-Backbone interact. energy: 1.631 local terms energy: -432.637318 where: bonds (distance) C4'-P energy: -70.019 bonds (distance) P-C4' energy: -80.682 flat angles C4'-P-C4' energy: -95.920 flat angles P-C4'-P energy: -59.056 tors. eta vs tors. theta energy: -126.960 Dist. restrs. and SS energy: 45.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1261.475624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.475624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.451860 (E_RNA) where: Base-Base interactions energy: -882.860 where: short stacking energy: -371.479 Base-Backbone interact. energy: -1.554 local terms energy: -416.037914 where: bonds (distance) C4'-P energy: -81.603 bonds (distance) P-C4' energy: -66.072 flat angles C4'-P-C4' energy: -83.701 flat angles P-C4'-P energy: -66.767 tors. eta vs tors. theta energy: -117.894 Dist. restrs. and SS energy: 38.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1229.305931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.305931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.817745 (E_RNA) where: Base-Base interactions energy: -865.633 where: short stacking energy: -358.047 Base-Backbone interact. energy: 1.165 local terms energy: -412.349812 where: bonds (distance) C4'-P energy: -66.436 bonds (distance) P-C4' energy: -73.822 flat angles C4'-P-C4' energy: -90.512 flat angles P-C4'-P energy: -70.198 tors. eta vs tors. theta energy: -111.381 Dist. restrs. and SS energy: 47.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1144.457550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.457550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.795877 (E_RNA) where: Base-Base interactions energy: -816.613 where: short stacking energy: -335.632 Base-Backbone interact. energy: -0.890 local terms energy: -377.292694 where: bonds (distance) C4'-P energy: -82.302 bonds (distance) P-C4' energy: -83.089 flat angles C4'-P-C4' energy: -72.133 flat angles P-C4'-P energy: -47.340 tors. eta vs tors. theta energy: -92.430 Dist. restrs. and SS energy: 50.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1086.313685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.313685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.222696 (E_RNA) where: Base-Base interactions energy: -784.036 where: short stacking energy: -311.227 Base-Backbone interact. energy: 4.283 local terms energy: -356.469826 where: bonds (distance) C4'-P energy: -69.085 bonds (distance) P-C4' energy: -72.199 flat angles C4'-P-C4' energy: -76.748 flat angles P-C4'-P energy: -49.279 tors. eta vs tors. theta energy: -89.159 Dist. restrs. and SS energy: 49.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1512.799558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.799558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.576996 (E_RNA) where: Base-Base interactions energy: -1038.575 where: short stacking energy: -472.411 Base-Backbone interact. energy: -3.105 local terms energy: -514.897285 where: bonds (distance) C4'-P energy: -86.717 bonds (distance) P-C4' energy: -91.865 flat angles C4'-P-C4' energy: -106.811 flat angles P-C4'-P energy: -78.229 tors. eta vs tors. theta energy: -151.275 Dist. restrs. and SS energy: 43.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1460.180468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.180468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.323200 (E_RNA) where: Base-Base interactions energy: -1027.814 where: short stacking energy: -437.681 Base-Backbone interact. energy: -2.863 local terms energy: -471.646462 where: bonds (distance) C4'-P energy: -78.207 bonds (distance) P-C4' energy: -88.451 flat angles C4'-P-C4' energy: -105.845 flat angles P-C4'-P energy: -66.880 tors. eta vs tors. theta energy: -132.263 Dist. restrs. and SS energy: 42.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1437.586769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.586769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.632308 (E_RNA) where: Base-Base interactions energy: -1001.476 where: short stacking energy: -445.462 Base-Backbone interact. energy: 1.103 local terms energy: -485.259141 where: bonds (distance) C4'-P energy: -75.963 bonds (distance) P-C4' energy: -96.972 flat angles C4'-P-C4' energy: -106.704 flat angles P-C4'-P energy: -69.837 tors. eta vs tors. theta energy: -135.783 Dist. restrs. and SS energy: 48.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1384.427209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.427209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.135016 (E_RNA) where: Base-Base interactions energy: -954.067 where: short stacking energy: -391.421 Base-Backbone interact. energy: -1.482 local terms energy: -473.586945 where: bonds (distance) C4'-P energy: -78.228 bonds (distance) P-C4' energy: -92.189 flat angles C4'-P-C4' energy: -106.751 flat angles P-C4'-P energy: -72.947 tors. eta vs tors. theta energy: -123.471 Dist. restrs. and SS energy: 44.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1362.408673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.408673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.069000 (E_RNA) where: Base-Base interactions energy: -960.160 where: short stacking energy: -405.802 Base-Backbone interact. energy: -0.489 local terms energy: -447.420126 where: bonds (distance) C4'-P energy: -88.867 bonds (distance) P-C4' energy: -77.222 flat angles C4'-P-C4' energy: -97.487 flat angles P-C4'-P energy: -59.472 tors. eta vs tors. theta energy: -124.372 Dist. restrs. and SS energy: 45.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1298.238608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.238608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.499092 (E_RNA) where: Base-Base interactions energy: -907.311 where: short stacking energy: -388.863 Base-Backbone interact. energy: -0.010 local terms energy: -429.178545 where: bonds (distance) C4'-P energy: -74.193 bonds (distance) P-C4' energy: -86.633 flat angles C4'-P-C4' energy: -98.667 flat angles P-C4'-P energy: -50.374 tors. eta vs tors. theta energy: -119.312 Dist. restrs. and SS energy: 38.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1228.000614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.000614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.537194 (E_RNA) where: Base-Base interactions energy: -884.073 where: short stacking energy: -380.140 Base-Backbone interact. energy: -0.844 local terms energy: -389.620506 where: bonds (distance) C4'-P energy: -60.643 bonds (distance) P-C4' energy: -72.921 flat angles C4'-P-C4' energy: -95.510 flat angles P-C4'-P energy: -51.866 tors. eta vs tors. theta energy: -108.681 Dist. restrs. and SS energy: 46.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1245.385113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.385113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.499622 (E_RNA) where: Base-Base interactions energy: -883.426 where: short stacking energy: -377.119 Base-Backbone interact. energy: -0.358 local terms energy: -410.715605 where: bonds (distance) C4'-P energy: -74.596 bonds (distance) P-C4' energy: -75.661 flat angles C4'-P-C4' energy: -81.731 flat angles P-C4'-P energy: -51.871 tors. eta vs tors. theta energy: -126.857 Dist. restrs. and SS energy: 49.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1182.770161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.770161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.374131 (E_RNA) where: Base-Base interactions energy: -850.694 where: short stacking energy: -337.736 Base-Backbone interact. energy: 0.688 local terms energy: -380.368453 where: bonds (distance) C4'-P energy: -62.827 bonds (distance) P-C4' energy: -72.604 flat angles C4'-P-C4' energy: -88.103 flat angles P-C4'-P energy: -47.153 tors. eta vs tors. theta energy: -109.680 Dist. restrs. and SS energy: 47.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1123.917653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.917653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.567260 (E_RNA) where: Base-Base interactions energy: -803.525 where: short stacking energy: -320.663 Base-Backbone interact. energy: -1.392 local terms energy: -365.650815 where: bonds (distance) C4'-P energy: -74.444 bonds (distance) P-C4' energy: -68.428 flat angles C4'-P-C4' energy: -83.477 flat angles P-C4'-P energy: -47.584 tors. eta vs tors. theta energy: -91.718 Dist. restrs. and SS energy: 46.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1521.904153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.904153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.041026 (E_RNA) where: Base-Base interactions energy: -1058.358 where: short stacking energy: -476.827 Base-Backbone interact. energy: 0.809 local terms energy: -506.492807 where: bonds (distance) C4'-P energy: -88.719 bonds (distance) P-C4' energy: -89.704 flat angles C4'-P-C4' energy: -113.533 flat angles P-C4'-P energy: -62.012 tors. eta vs tors. theta energy: -152.524 Dist. restrs. and SS energy: 42.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1475.749347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.749347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.923134 (E_RNA) where: Base-Base interactions energy: -1034.105 where: short stacking energy: -450.631 Base-Backbone interact. energy: -0.619 local terms energy: -483.198990 where: bonds (distance) C4'-P energy: -79.068 bonds (distance) P-C4' energy: -97.760 flat angles C4'-P-C4' energy: -94.810 flat angles P-C4'-P energy: -69.381 tors. eta vs tors. theta energy: -142.180 Dist. restrs. and SS energy: 42.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1430.868214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.868214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.255192 (E_RNA) where: Base-Base interactions energy: -1006.166 where: short stacking energy: -431.795 Base-Backbone interact. energy: -0.706 local terms energy: -472.384009 where: bonds (distance) C4'-P energy: -75.676 bonds (distance) P-C4' energy: -88.640 flat angles C4'-P-C4' energy: -101.136 flat angles P-C4'-P energy: -72.967 tors. eta vs tors. theta energy: -133.966 Dist. restrs. and SS energy: 48.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1395.661206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.661206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.877123 (E_RNA) where: Base-Base interactions energy: -986.103 where: short stacking energy: -442.435 Base-Backbone interact. energy: -1.780 local terms energy: -452.993801 where: bonds (distance) C4'-P energy: -78.726 bonds (distance) P-C4' energy: -75.018 flat angles C4'-P-C4' energy: -98.309 flat angles P-C4'-P energy: -67.446 tors. eta vs tors. theta energy: -133.495 Dist. restrs. and SS energy: 45.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1342.592496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.592496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.088211 (E_RNA) where: Base-Base interactions energy: -953.792 where: short stacking energy: -389.419 Base-Backbone interact. energy: -0.997 local terms energy: -431.298382 where: bonds (distance) C4'-P energy: -69.955 bonds (distance) P-C4' energy: -80.407 flat angles C4'-P-C4' energy: -98.048 flat angles P-C4'-P energy: -58.257 tors. eta vs tors. theta energy: -124.631 Dist. restrs. and SS energy: 43.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1269.563375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.563375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.998383 (E_RNA) where: Base-Base interactions energy: -898.603 where: short stacking energy: -380.955 Base-Backbone interact. energy: -1.738 local terms energy: -418.657080 where: bonds (distance) C4'-P energy: -66.410 bonds (distance) P-C4' energy: -90.881 flat angles C4'-P-C4' energy: -88.797 flat angles P-C4'-P energy: -53.227 tors. eta vs tors. theta energy: -119.342 Dist. restrs. and SS energy: 49.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1231.335972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.335972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.567819 (E_RNA) where: Base-Base interactions energy: -862.754 where: short stacking energy: -368.827 Base-Backbone interact. energy: -1.702 local terms energy: -409.111415 where: bonds (distance) C4'-P energy: -92.815 bonds (distance) P-C4' energy: -68.757 flat angles C4'-P-C4' energy: -81.254 flat angles P-C4'-P energy: -59.514 tors. eta vs tors. theta energy: -106.771 Dist. restrs. and SS energy: 42.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1204.358325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.358325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.498201 (E_RNA) where: Base-Base interactions energy: -855.401 where: short stacking energy: -344.830 Base-Backbone interact. energy: 0.925 local terms energy: -394.021963 where: bonds (distance) C4'-P energy: -73.556 bonds (distance) P-C4' energy: -71.169 flat angles C4'-P-C4' energy: -90.574 flat angles P-C4'-P energy: -53.996 tors. eta vs tors. theta energy: -104.727 Dist. restrs. and SS energy: 44.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1127.382432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.382432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.379457 (E_RNA) where: Base-Base interactions energy: -811.957 where: short stacking energy: -351.701 Base-Backbone interact. energy: -1.446 local terms energy: -364.976060 where: bonds (distance) C4'-P energy: -69.159 bonds (distance) P-C4' energy: -64.371 flat angles C4'-P-C4' energy: -82.826 flat angles P-C4'-P energy: -51.601 tors. eta vs tors. theta energy: -97.020 Dist. restrs. and SS energy: 50.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1159.469394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.469394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.630922 (E_RNA) where: Base-Base interactions energy: -837.910 where: short stacking energy: -330.700 Base-Backbone interact. energy: -0.623 local terms energy: -370.096974 where: bonds (distance) C4'-P energy: -79.541 bonds (distance) P-C4' energy: -65.846 flat angles C4'-P-C4' energy: -75.290 flat angles P-C4'-P energy: -46.754 tors. eta vs tors. theta energy: -102.665 Dist. restrs. and SS energy: 49.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1497.340200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.340200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.280337 (E_RNA) where: Base-Base interactions energy: -1030.610 where: short stacking energy: -452.815 Base-Backbone interact. energy: 0.510 local terms energy: -510.180438 where: bonds (distance) C4'-P energy: -98.459 bonds (distance) P-C4' energy: -90.865 flat angles C4'-P-C4' energy: -103.170 flat angles P-C4'-P energy: -79.217 tors. eta vs tors. theta energy: -138.469 Dist. restrs. and SS energy: 42.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1463.967326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.967326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.209821 (E_RNA) where: Base-Base interactions energy: -1032.604 where: short stacking energy: -451.747 Base-Backbone interact. energy: -0.166 local terms energy: -473.440326 where: bonds (distance) C4'-P energy: -84.231 bonds (distance) P-C4' energy: -93.313 flat angles C4'-P-C4' energy: -98.943 flat angles P-C4'-P energy: -64.864 tors. eta vs tors. theta energy: -132.090 Dist. restrs. and SS energy: 42.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1420.721671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.721671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.394256 (E_RNA) where: Base-Base interactions energy: -986.608 where: short stacking energy: -427.701 Base-Backbone interact. energy: -1.794 local terms energy: -471.992382 where: bonds (distance) C4'-P energy: -73.347 bonds (distance) P-C4' energy: -94.789 flat angles C4'-P-C4' energy: -97.744 flat angles P-C4'-P energy: -67.807 tors. eta vs tors. theta energy: -138.304 Dist. restrs. and SS energy: 39.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1398.298430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.298430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.260354 (E_RNA) where: Base-Base interactions energy: -966.995 where: short stacking energy: -414.499 Base-Backbone interact. energy: -1.093 local terms energy: -471.172631 where: bonds (distance) C4'-P energy: -78.161 bonds (distance) P-C4' energy: -91.452 flat angles C4'-P-C4' energy: -100.564 flat angles P-C4'-P energy: -68.482 tors. eta vs tors. theta energy: -132.515 Dist. restrs. and SS energy: 40.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1330.879998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.879998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.697565 (E_RNA) where: Base-Base interactions energy: -952.239 where: short stacking energy: -382.312 Base-Backbone interact. energy: -2.680 local terms energy: -419.778011 where: bonds (distance) C4'-P energy: -80.168 bonds (distance) P-C4' energy: -84.576 flat angles C4'-P-C4' energy: -88.106 flat angles P-C4'-P energy: -57.408 tors. eta vs tors. theta energy: -109.520 Dist. restrs. and SS energy: 43.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1307.886271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.886271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.193545 (E_RNA) where: Base-Base interactions energy: -909.966 where: short stacking energy: -387.630 Base-Backbone interact. energy: -2.755 local terms energy: -436.473277 where: bonds (distance) C4'-P energy: -73.690 bonds (distance) P-C4' energy: -85.248 flat angles C4'-P-C4' energy: -97.374 flat angles P-C4'-P energy: -59.640 tors. eta vs tors. theta energy: -120.521 Dist. restrs. and SS energy: 41.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1251.056008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.056008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.007984 (E_RNA) where: Base-Base interactions energy: -878.712 where: short stacking energy: -361.769 Base-Backbone interact. energy: 0.506 local terms energy: -419.802113 where: bonds (distance) C4'-P energy: -84.444 bonds (distance) P-C4' energy: -82.710 flat angles C4'-P-C4' energy: -87.706 flat angles P-C4'-P energy: -53.202 tors. eta vs tors. theta energy: -111.740 Dist. restrs. and SS energy: 46.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1236.142409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.142409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.235052 (E_RNA) where: Base-Base interactions energy: -898.033 where: short stacking energy: -384.387 Base-Backbone interact. energy: -1.832 local terms energy: -382.369385 where: bonds (distance) C4'-P energy: -74.179 bonds (distance) P-C4' energy: -58.805 flat angles C4'-P-C4' energy: -84.741 flat angles P-C4'-P energy: -58.331 tors. eta vs tors. theta energy: -106.314 Dist. restrs. and SS energy: 46.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1092.517742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.517742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.897716 (E_RNA) where: Base-Base interactions energy: -794.434 where: short stacking energy: -321.310 Base-Backbone interact. energy: -0.234 local terms energy: -349.229905 where: bonds (distance) C4'-P energy: -53.526 bonds (distance) P-C4' energy: -62.066 flat angles C4'-P-C4' energy: -84.695 flat angles P-C4'-P energy: -58.921 tors. eta vs tors. theta energy: -90.022 Dist. restrs. and SS energy: 51.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1122.122750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.122750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.191656 (E_RNA) where: Base-Base interactions energy: -801.857 where: short stacking energy: -326.419 Base-Backbone interact. energy: -0.883 local terms energy: -364.450783 where: bonds (distance) C4'-P energy: -82.799 bonds (distance) P-C4' energy: -61.452 flat angles C4'-P-C4' energy: -68.385 flat angles P-C4'-P energy: -58.235 tors. eta vs tors. theta energy: -93.580 Dist. restrs. and SS energy: 45.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1506.468903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.468903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.656358 (E_RNA) where: Base-Base interactions energy: -1036.076 where: short stacking energy: -469.870 Base-Backbone interact. energy: -1.658 local terms energy: -514.922304 where: bonds (distance) C4'-P energy: -94.960 bonds (distance) P-C4' energy: -92.900 flat angles C4'-P-C4' energy: -111.321 flat angles P-C4'-P energy: -73.842 tors. eta vs tors. theta energy: -141.898 Dist. restrs. and SS energy: 46.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1452.659271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.659271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.107203 (E_RNA) where: Base-Base interactions energy: -1019.909 where: short stacking energy: -419.149 Base-Backbone interact. energy: -4.124 local terms energy: -469.073908 where: bonds (distance) C4'-P energy: -87.950 bonds (distance) P-C4' energy: -85.340 flat angles C4'-P-C4' energy: -98.057 flat angles P-C4'-P energy: -74.409 tors. eta vs tors. theta energy: -123.318 Dist. restrs. and SS energy: 40.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1430.712573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.712573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.458107 (E_RNA) where: Base-Base interactions energy: -990.722 where: short stacking energy: -415.235 Base-Backbone interact. energy: -1.077 local terms energy: -484.658962 where: bonds (distance) C4'-P energy: -87.395 bonds (distance) P-C4' energy: -96.308 flat angles C4'-P-C4' energy: -97.504 flat angles P-C4'-P energy: -72.584 tors. eta vs tors. theta energy: -130.868 Dist. restrs. and SS energy: 45.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1391.915589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.915589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.831520 (E_RNA) where: Base-Base interactions energy: -992.264 where: short stacking energy: -418.764 Base-Backbone interact. energy: -1.261 local terms energy: -444.306258 where: bonds (distance) C4'-P energy: -78.417 bonds (distance) P-C4' energy: -88.232 flat angles C4'-P-C4' energy: -95.985 flat angles P-C4'-P energy: -54.840 tors. eta vs tors. theta energy: -126.833 Dist. restrs. and SS energy: 45.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1334.585112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.585112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.601667 (E_RNA) where: Base-Base interactions energy: -952.355 where: short stacking energy: -402.571 Base-Backbone interact. energy: 1.631 local terms energy: -426.877452 where: bonds (distance) C4'-P energy: -59.917 bonds (distance) P-C4' energy: -88.856 flat angles C4'-P-C4' energy: -102.790 flat angles P-C4'-P energy: -53.171 tors. eta vs tors. theta energy: -122.143 Dist. restrs. and SS energy: 43.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1279.321497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.321497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.396969 (E_RNA) where: Base-Base interactions energy: -915.026 where: short stacking energy: -374.094 Base-Backbone interact. energy: -1.437 local terms energy: -404.934591 where: bonds (distance) C4'-P energy: -83.402 bonds (distance) P-C4' energy: -72.716 flat angles C4'-P-C4' energy: -92.474 flat angles P-C4'-P energy: -46.911 tors. eta vs tors. theta energy: -109.433 Dist. restrs. and SS energy: 42.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1264.775134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.775134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.506299 (E_RNA) where: Base-Base interactions energy: -890.401 where: short stacking energy: -372.002 Base-Backbone interact. energy: -0.368 local terms energy: -417.737851 where: bonds (distance) C4'-P energy: -82.169 bonds (distance) P-C4' energy: -87.209 flat angles C4'-P-C4' energy: -87.666 flat angles P-C4'-P energy: -51.863 tors. eta vs tors. theta energy: -108.830 Dist. restrs. and SS energy: 43.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1234.364379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.364379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.993995 (E_RNA) where: Base-Base interactions energy: -872.793 where: short stacking energy: -376.272 Base-Backbone interact. energy: -1.256 local terms energy: -402.944441 where: bonds (distance) C4'-P energy: -70.871 bonds (distance) P-C4' energy: -78.132 flat angles C4'-P-C4' energy: -78.119 flat angles P-C4'-P energy: -58.108 tors. eta vs tors. theta energy: -117.715 Dist. restrs. and SS energy: 42.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1148.457619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.457619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.064703 (E_RNA) where: Base-Base interactions energy: -808.033 where: short stacking energy: -324.444 Base-Backbone interact. energy: 4.879 local terms energy: -386.911128 where: bonds (distance) C4'-P energy: -70.471 bonds (distance) P-C4' energy: -82.362 flat angles C4'-P-C4' energy: -92.711 flat angles P-C4'-P energy: -47.478 tors. eta vs tors. theta energy: -93.889 Dist. restrs. and SS energy: 41.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1070.176384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.176384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.802879 (E_RNA) where: Base-Base interactions energy: -755.454 where: short stacking energy: -291.252 Base-Backbone interact. energy: -0.006 local terms energy: -368.342772 where: bonds (distance) C4'-P energy: -75.284 bonds (distance) P-C4' energy: -59.544 flat angles C4'-P-C4' energy: -90.354 flat angles P-C4'-P energy: -56.204 tors. eta vs tors. theta energy: -86.957 Dist. restrs. and SS energy: 53.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1494.050339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.050339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.982825 (E_RNA) where: Base-Base interactions energy: -1027.617 where: short stacking energy: -452.235 Base-Backbone interact. energy: 1.345 local terms energy: -510.710816 where: bonds (distance) C4'-P energy: -92.990 bonds (distance) P-C4' energy: -91.590 flat angles C4'-P-C4' energy: -108.203 flat angles P-C4'-P energy: -79.690 tors. eta vs tors. theta energy: -138.238 Dist. restrs. and SS energy: 42.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1481.778749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.778749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.158823 (E_RNA) where: Base-Base interactions energy: -1023.933 where: short stacking energy: -424.451 Base-Backbone interact. energy: -1.513 local terms energy: -497.713179 where: bonds (distance) C4'-P energy: -101.750 bonds (distance) P-C4' energy: -92.696 flat angles C4'-P-C4' energy: -94.231 flat angles P-C4'-P energy: -78.746 tors. eta vs tors. theta energy: -130.291 Dist. restrs. and SS energy: 41.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1391.147359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.147359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.160596 (E_RNA) where: Base-Base interactions energy: -987.808 where: short stacking energy: -418.489 Base-Backbone interact. energy: -2.818 local terms energy: -444.534852 where: bonds (distance) C4'-P energy: -86.487 bonds (distance) P-C4' energy: -80.345 flat angles C4'-P-C4' energy: -99.041 flat angles P-C4'-P energy: -60.838 tors. eta vs tors. theta energy: -117.824 Dist. restrs. and SS energy: 44.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1393.397041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.397041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.097785 (E_RNA) where: Base-Base interactions energy: -974.992 where: short stacking energy: -418.753 Base-Backbone interact. energy: -1.654 local terms energy: -459.452444 where: bonds (distance) C4'-P energy: -84.995 bonds (distance) P-C4' energy: -71.814 flat angles C4'-P-C4' energy: -101.611 flat angles P-C4'-P energy: -66.610 tors. eta vs tors. theta energy: -134.422 Dist. restrs. and SS energy: 42.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1348.083700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.083700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.511585 (E_RNA) where: Base-Base interactions energy: -925.430 where: short stacking energy: -395.603 Base-Backbone interact. energy: -1.002 local terms energy: -464.080190 where: bonds (distance) C4'-P energy: -93.414 bonds (distance) P-C4' energy: -85.926 flat angles C4'-P-C4' energy: -82.621 flat angles P-C4'-P energy: -74.171 tors. eta vs tors. theta energy: -127.949 Dist. restrs. and SS energy: 42.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1298.256791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.256791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.490462 (E_RNA) where: Base-Base interactions energy: -912.001 where: short stacking energy: -399.736 Base-Backbone interact. energy: 1.124 local terms energy: -436.613302 where: bonds (distance) C4'-P energy: -86.243 bonds (distance) P-C4' energy: -73.607 flat angles C4'-P-C4' energy: -82.751 flat angles P-C4'-P energy: -71.974 tors. eta vs tors. theta energy: -122.039 Dist. restrs. and SS energy: 49.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1247.892032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.892032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.471447 (E_RNA) where: Base-Base interactions energy: -879.980 where: short stacking energy: -358.185 Base-Backbone interact. energy: -1.263 local terms energy: -410.228056 where: bonds (distance) C4'-P energy: -78.824 bonds (distance) P-C4' energy: -86.587 flat angles C4'-P-C4' energy: -84.598 flat angles P-C4'-P energy: -53.063 tors. eta vs tors. theta energy: -107.156 Dist. restrs. and SS energy: 43.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1226.875722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.875722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.497138 (E_RNA) where: Base-Base interactions energy: -885.675 where: short stacking energy: -365.184 Base-Backbone interact. energy: -1.805 local terms energy: -386.016701 where: bonds (distance) C4'-P energy: -66.168 bonds (distance) P-C4' energy: -65.231 flat angles C4'-P-C4' energy: -87.636 flat angles P-C4'-P energy: -60.085 tors. eta vs tors. theta energy: -106.897 Dist. restrs. and SS energy: 46.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1180.414448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.414448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.555273 (E_RNA) where: Base-Base interactions energy: -845.942 where: short stacking energy: -344.337 Base-Backbone interact. energy: -2.384 local terms energy: -379.229522 where: bonds (distance) C4'-P energy: -73.729 bonds (distance) P-C4' energy: -72.322 flat angles C4'-P-C4' energy: -84.139 flat angles P-C4'-P energy: -48.235 tors. eta vs tors. theta energy: -100.804 Dist. restrs. and SS energy: 47.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1069.270778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.270778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.957978 (E_RNA) where: Base-Base interactions energy: -778.719 where: short stacking energy: -318.254 Base-Backbone interact. energy: -1.613 local terms energy: -340.626734 where: bonds (distance) C4'-P energy: -78.927 bonds (distance) P-C4' energy: -55.074 flat angles C4'-P-C4' energy: -73.981 flat angles P-C4'-P energy: -51.476 tors. eta vs tors. theta energy: -81.169 Dist. restrs. and SS energy: 51.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1508.129441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.129441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.449179 (E_RNA) where: Base-Base interactions energy: -1054.851 where: short stacking energy: -443.984 Base-Backbone interact. energy: -2.379 local terms energy: -497.219299 where: bonds (distance) C4'-P energy: -86.189 bonds (distance) P-C4' energy: -92.163 flat angles C4'-P-C4' energy: -110.628 flat angles P-C4'-P energy: -70.392 tors. eta vs tors. theta energy: -137.847 Dist. restrs. and SS energy: 46.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1464.013282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.013282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.945291 (E_RNA) where: Base-Base interactions energy: -998.094 where: short stacking energy: -425.381 Base-Backbone interact. energy: 0.054 local terms energy: -507.904784 where: bonds (distance) C4'-P energy: -92.605 bonds (distance) P-C4' energy: -95.569 flat angles C4'-P-C4' energy: -100.000 flat angles P-C4'-P energy: -75.802 tors. eta vs tors. theta energy: -143.929 Dist. restrs. and SS energy: 41.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1440.174870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.174870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.766273 (E_RNA) where: Base-Base interactions energy: -1011.326 where: short stacking energy: -433.274 Base-Backbone interact. energy: -1.558 local terms energy: -474.882424 where: bonds (distance) C4'-P energy: -86.406 bonds (distance) P-C4' energy: -108.268 flat angles C4'-P-C4' energy: -89.449 flat angles P-C4'-P energy: -63.003 tors. eta vs tors. theta energy: -127.757 Dist. restrs. and SS energy: 47.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1403.823743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.823743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.479684 (E_RNA) where: Base-Base interactions energy: -976.951 where: short stacking energy: -427.089 Base-Backbone interact. energy: -2.224 local terms energy: -468.304113 where: bonds (distance) C4'-P energy: -84.594 bonds (distance) P-C4' energy: -84.640 flat angles C4'-P-C4' energy: -99.413 flat angles P-C4'-P energy: -70.463 tors. eta vs tors. theta energy: -129.195 Dist. restrs. and SS energy: 43.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1327.819573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.819573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.144144 (E_RNA) where: Base-Base interactions energy: -933.577 where: short stacking energy: -393.810 Base-Backbone interact. energy: -1.029 local terms energy: -441.538037 where: bonds (distance) C4'-P energy: -85.848 bonds (distance) P-C4' energy: -76.397 flat angles C4'-P-C4' energy: -97.289 flat angles P-C4'-P energy: -70.525 tors. eta vs tors. theta energy: -111.479 Dist. restrs. and SS energy: 48.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1315.959526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.959526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.844202 (E_RNA) where: Base-Base interactions energy: -925.861 where: short stacking energy: -379.779 Base-Backbone interact. energy: 1.005 local terms energy: -432.988353 where: bonds (distance) C4'-P energy: -75.093 bonds (distance) P-C4' energy: -79.469 flat angles C4'-P-C4' energy: -84.126 flat angles P-C4'-P energy: -68.052 tors. eta vs tors. theta energy: -126.249 Dist. restrs. and SS energy: 41.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1236.568290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.568290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.892211 (E_RNA) where: Base-Base interactions energy: -875.216 where: short stacking energy: -359.230 Base-Backbone interact. energy: -1.469 local terms energy: -406.207351 where: bonds (distance) C4'-P energy: -80.900 bonds (distance) P-C4' energy: -85.021 flat angles C4'-P-C4' energy: -89.250 flat angles P-C4'-P energy: -49.488 tors. eta vs tors. theta energy: -101.547 Dist. restrs. and SS energy: 46.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1221.774863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.774863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.355719 (E_RNA) where: Base-Base interactions energy: -872.855 where: short stacking energy: -365.113 Base-Backbone interact. energy: -1.556 local terms energy: -391.944935 where: bonds (distance) C4'-P energy: -74.410 bonds (distance) P-C4' energy: -88.385 flat angles C4'-P-C4' energy: -71.477 flat angles P-C4'-P energy: -57.656 tors. eta vs tors. theta energy: -100.018 Dist. restrs. and SS energy: 44.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1138.364855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.364855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.044032 (E_RNA) where: Base-Base interactions energy: -835.149 where: short stacking energy: -324.635 Base-Backbone interact. energy: 4.605 local terms energy: -361.500896 where: bonds (distance) C4'-P energy: -58.401 bonds (distance) P-C4' energy: -69.956 flat angles C4'-P-C4' energy: -85.733 flat angles P-C4'-P energy: -51.548 tors. eta vs tors. theta energy: -95.863 Dist. restrs. and SS energy: 53.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1155.463244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.463244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.197794 (E_RNA) where: Base-Base interactions energy: -822.330 where: short stacking energy: -348.160 Base-Backbone interact. energy: 0.574 local terms energy: -378.441713 where: bonds (distance) C4'-P energy: -65.035 bonds (distance) P-C4' energy: -77.694 flat angles C4'-P-C4' energy: -85.526 flat angles P-C4'-P energy: -50.290 tors. eta vs tors. theta energy: -99.897 Dist. restrs. and SS energy: 44.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1492.582338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.582338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.743279 (E_RNA) where: Base-Base interactions energy: -1033.616 where: short stacking energy: -448.547 Base-Backbone interact. energy: -0.860 local terms energy: -504.267387 where: bonds (distance) C4'-P energy: -96.070 bonds (distance) P-C4' energy: -96.163 flat angles C4'-P-C4' energy: -104.724 flat angles P-C4'-P energy: -69.419 tors. eta vs tors. theta energy: -137.890 Dist. restrs. and SS energy: 46.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1475.492884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.492884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.114241 (E_RNA) where: Base-Base interactions energy: -1035.035 where: short stacking energy: -458.392 Base-Backbone interact. energy: -4.001 local terms energy: -480.078152 where: bonds (distance) C4'-P energy: -89.675 bonds (distance) P-C4' energy: -80.198 flat angles C4'-P-C4' energy: -95.693 flat angles P-C4'-P energy: -73.352 tors. eta vs tors. theta energy: -141.160 Dist. restrs. and SS energy: 43.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1436.512210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.512210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.199738 (E_RNA) where: Base-Base interactions energy: -1011.350 where: short stacking energy: -435.208 Base-Backbone interact. energy: 1.489 local terms energy: -471.338026 where: bonds (distance) C4'-P energy: -91.601 bonds (distance) P-C4' energy: -86.084 flat angles C4'-P-C4' energy: -97.090 flat angles P-C4'-P energy: -57.429 tors. eta vs tors. theta energy: -139.134 Dist. restrs. and SS energy: 44.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1391.640033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.640033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.786360 (E_RNA) where: Base-Base interactions energy: -956.508 where: short stacking energy: -405.315 Base-Backbone interact. energy: -1.300 local terms energy: -478.977749 where: bonds (distance) C4'-P energy: -90.758 bonds (distance) P-C4' energy: -87.400 flat angles C4'-P-C4' energy: -109.559 flat angles P-C4'-P energy: -65.735 tors. eta vs tors. theta energy: -125.526 Dist. restrs. and SS energy: 45.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1338.572794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.572794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.161739 (E_RNA) where: Base-Base interactions energy: -960.288 where: short stacking energy: -403.333 Base-Backbone interact. energy: -1.142 local terms energy: -426.731688 where: bonds (distance) C4'-P energy: -83.642 bonds (distance) P-C4' energy: -82.628 flat angles C4'-P-C4' energy: -95.476 flat angles P-C4'-P energy: -52.037 tors. eta vs tors. theta energy: -112.949 Dist. restrs. and SS energy: 49.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1308.437396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.437396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.571314 (E_RNA) where: Base-Base interactions energy: -947.398 where: short stacking energy: -387.965 Base-Backbone interact. energy: 3.277 local terms energy: -412.449582 where: bonds (distance) C4'-P energy: -70.807 bonds (distance) P-C4' energy: -96.767 flat angles C4'-P-C4' energy: -80.482 flat angles P-C4'-P energy: -60.476 tors. eta vs tors. theta energy: -103.918 Dist. restrs. and SS energy: 48.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1253.649573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.649573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.055759 (E_RNA) where: Base-Base interactions energy: -888.342 where: short stacking energy: -359.415 Base-Backbone interact. energy: 0.888 local terms energy: -409.601998 where: bonds (distance) C4'-P energy: -76.050 bonds (distance) P-C4' energy: -67.084 flat angles C4'-P-C4' energy: -94.309 flat angles P-C4'-P energy: -63.589 tors. eta vs tors. theta energy: -108.570 Dist. restrs. and SS energy: 43.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1154.455711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.455711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.927892 (E_RNA) where: Base-Base interactions energy: -827.322 where: short stacking energy: -324.749 Base-Backbone interact. energy: -3.304 local terms energy: -368.302018 where: bonds (distance) C4'-P energy: -80.497 bonds (distance) P-C4' energy: -68.702 flat angles C4'-P-C4' energy: -80.774 flat angles P-C4'-P energy: -49.173 tors. eta vs tors. theta energy: -89.156 Dist. restrs. and SS energy: 44.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1145.405826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.405826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.650500 (E_RNA) where: Base-Base interactions energy: -800.846 where: short stacking energy: -327.801 Base-Backbone interact. energy: 3.510 local terms energy: -392.313578 where: bonds (distance) C4'-P energy: -76.563 bonds (distance) P-C4' energy: -84.927 flat angles C4'-P-C4' energy: -67.554 flat angles P-C4'-P energy: -67.224 tors. eta vs tors. theta energy: -96.046 Dist. restrs. and SS energy: 44.245 (S_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: 157 Temperature: 1.350000 Total energy: -1087.246620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.246620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.710074 (E_RNA) where: Base-Base interactions energy: -769.965 where: short stacking energy: -329.568 Base-Backbone interact. energy: -0.316 local terms energy: -368.428941 where: bonds (distance) C4'-P energy: -78.573 bonds (distance) P-C4' energy: -56.066 flat angles C4'-P-C4' energy: -88.120 flat angles P-C4'-P energy: -49.484 tors. eta vs tors. theta energy: -96.186 Dist. restrs. and SS energy: 51.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1510.484685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.484685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.866214 (E_RNA) where: Base-Base interactions energy: -1046.251 where: short stacking energy: -447.412 Base-Backbone interact. energy: -0.840 local terms energy: -507.775848 where: bonds (distance) C4'-P energy: -100.550 bonds (distance) P-C4' energy: -88.411 flat angles C4'-P-C4' energy: -102.172 flat angles P-C4'-P energy: -77.425 tors. eta vs tors. theta energy: -139.218 Dist. restrs. and SS energy: 44.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1488.988704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.988704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.945457 (E_RNA) where: Base-Base interactions energy: -1055.856 where: short stacking energy: -447.704 Base-Backbone interact. energy: -1.240 local terms energy: -476.849348 where: bonds (distance) C4'-P energy: -75.861 bonds (distance) P-C4' energy: -84.127 flat angles C4'-P-C4' energy: -103.024 flat angles P-C4'-P energy: -70.480 tors. eta vs tors. theta energy: -143.358 Dist. restrs. and SS energy: 44.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1405.075253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.075253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.281662 (E_RNA) where: Base-Base interactions energy: -967.315 where: short stacking energy: -415.130 Base-Backbone interact. energy: -0.429 local terms energy: -480.537387 where: bonds (distance) C4'-P energy: -86.316 bonds (distance) P-C4' energy: -93.690 flat angles C4'-P-C4' energy: -100.214 flat angles P-C4'-P energy: -74.450 tors. eta vs tors. theta energy: -125.866 Dist. restrs. and SS energy: 43.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1357.872506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.872506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.959324 (E_RNA) where: Base-Base interactions energy: -946.383 where: short stacking energy: -430.583 Base-Backbone interact. energy: -0.240 local terms energy: -452.336356 where: bonds (distance) C4'-P energy: -83.998 bonds (distance) P-C4' energy: -74.460 flat angles C4'-P-C4' energy: -100.147 flat angles P-C4'-P energy: -69.148 tors. eta vs tors. theta energy: -124.584 Dist. restrs. and SS energy: 41.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1357.467849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.467849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.583075 (E_RNA) where: Base-Base interactions energy: -935.637 where: short stacking energy: -410.655 Base-Backbone interact. energy: -1.740 local terms energy: -467.206060 where: bonds (distance) C4'-P energy: -86.758 bonds (distance) P-C4' energy: -85.951 flat angles C4'-P-C4' energy: -97.618 flat angles P-C4'-P energy: -66.739 tors. eta vs tors. theta energy: -130.139 Dist. restrs. and SS energy: 47.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1322.552218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.552218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.209295 (E_RNA) where: Base-Base interactions energy: -933.534 where: short stacking energy: -380.882 Base-Backbone interact. energy: 0.230 local terms energy: -428.905933 where: bonds (distance) C4'-P energy: -80.487 bonds (distance) P-C4' energy: -87.488 flat angles C4'-P-C4' energy: -78.031 flat angles P-C4'-P energy: -77.138 tors. eta vs tors. theta energy: -105.762 Dist. restrs. and SS energy: 39.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1290.398526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.398526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.218840 (E_RNA) where: Base-Base interactions energy: -909.790 where: short stacking energy: -397.471 Base-Backbone interact. energy: -0.369 local terms energy: -425.060156 where: bonds (distance) C4'-P energy: -82.239 bonds (distance) P-C4' energy: -69.117 flat angles C4'-P-C4' energy: -89.583 flat angles P-C4'-P energy: -60.531 tors. eta vs tors. theta energy: -123.590 Dist. restrs. and SS energy: 44.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1154.718584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.718584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.464200 (E_RNA) where: Base-Base interactions energy: -815.516 where: short stacking energy: -315.869 Base-Backbone interact. energy: -1.290 local terms energy: -386.658333 where: bonds (distance) C4'-P energy: -75.361 bonds (distance) P-C4' energy: -82.348 flat angles C4'-P-C4' energy: -89.737 flat angles P-C4'-P energy: -47.174 tors. eta vs tors. theta energy: -92.037 Dist. restrs. and SS energy: 48.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1158.174250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.174250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.654065 (E_RNA) where: Base-Base interactions energy: -834.468 where: short stacking energy: -342.327 Base-Backbone interact. energy: -0.307 local terms energy: -365.879489 where: bonds (distance) C4'-P energy: -63.452 bonds (distance) P-C4' energy: -84.685 flat angles C4'-P-C4' energy: -78.042 flat angles P-C4'-P energy: -40.510 tors. eta vs tors. theta energy: -99.191 Dist. restrs. and SS energy: 42.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1087.228274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.228274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.561223 (E_RNA) where: Base-Base interactions energy: -784.691 where: short stacking energy: -311.028 Base-Backbone interact. energy: -1.204 local terms energy: -350.666600 where: bonds (distance) C4'-P energy: -73.420 bonds (distance) P-C4' energy: -56.557 flat angles C4'-P-C4' energy: -79.784 flat angles P-C4'-P energy: -54.468 tors. eta vs tors. theta energy: -86.437 Dist. restrs. and SS energy: 49.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1495.385783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.385783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.639494 (E_RNA) where: Base-Base interactions energy: -1052.427 where: short stacking energy: -429.589 Base-Backbone interact. energy: -3.744 local terms energy: -485.469070 where: bonds (distance) C4'-P energy: -92.495 bonds (distance) P-C4' energy: -94.572 flat angles C4'-P-C4' energy: -103.557 flat angles P-C4'-P energy: -63.495 tors. eta vs tors. theta energy: -131.351 Dist. restrs. and SS energy: 46.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1488.343565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.343565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.483903 (E_RNA) where: Base-Base interactions energy: -1021.345 where: short stacking energy: -449.055 Base-Backbone interact. energy: -1.961 local terms energy: -508.178406 where: bonds (distance) C4'-P energy: -96.226 bonds (distance) P-C4' energy: -93.487 flat angles C4'-P-C4' energy: -109.401 flat angles P-C4'-P energy: -73.991 tors. eta vs tors. theta energy: -135.074 Dist. restrs. and SS energy: 43.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1418.531609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.531609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.178681 (E_RNA) where: Base-Base interactions energy: -1025.014 where: short stacking energy: -429.700 Base-Backbone interact. energy: -1.704 local terms energy: -437.461163 where: bonds (distance) C4'-P energy: -69.039 bonds (distance) P-C4' energy: -79.974 flat angles C4'-P-C4' energy: -97.293 flat angles P-C4'-P energy: -60.828 tors. eta vs tors. theta energy: -130.327 Dist. restrs. and SS energy: 45.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1386.547069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.547069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.900348 (E_RNA) where: Base-Base interactions energy: -959.957 where: short stacking energy: -414.993 Base-Backbone interact. energy: -1.234 local terms energy: -468.708914 where: bonds (distance) C4'-P energy: -79.130 bonds (distance) P-C4' energy: -99.793 flat angles C4'-P-C4' energy: -98.303 flat angles P-C4'-P energy: -61.114 tors. eta vs tors. theta energy: -130.369 Dist. restrs. and SS energy: 43.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1292.014955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.014955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.682053 (E_RNA) where: Base-Base interactions energy: -909.409 where: short stacking energy: -387.313 Base-Backbone interact. energy: -0.974 local terms energy: -425.298602 where: bonds (distance) C4'-P energy: -76.500 bonds (distance) P-C4' energy: -84.361 flat angles C4'-P-C4' energy: -90.012 flat angles P-C4'-P energy: -63.207 tors. eta vs tors. theta energy: -111.218 Dist. restrs. and SS energy: 43.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1303.190746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.190746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.523806 (E_RNA) where: Base-Base interactions energy: -940.506 where: short stacking energy: -390.213 Base-Backbone interact. energy: 1.260 local terms energy: -409.277309 where: bonds (distance) C4'-P energy: -63.240 bonds (distance) P-C4' energy: -86.727 flat angles C4'-P-C4' energy: -91.144 flat angles P-C4'-P energy: -61.786 tors. eta vs tors. theta energy: -106.381 Dist. restrs. and SS energy: 45.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1248.722318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.722318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.569015 (E_RNA) where: Base-Base interactions energy: -875.596 where: short stacking energy: -366.907 Base-Backbone interact. energy: 0.123 local terms energy: -420.095636 where: bonds (distance) C4'-P energy: -72.185 bonds (distance) P-C4' energy: -82.782 flat angles C4'-P-C4' energy: -90.723 flat angles P-C4'-P energy: -65.434 tors. eta vs tors. theta energy: -108.972 Dist. restrs. and SS energy: 46.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1185.578972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.578972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.467860 (E_RNA) where: Base-Base interactions energy: -842.722 where: short stacking energy: -334.086 Base-Backbone interact. energy: 2.461 local terms energy: -394.206495 where: bonds (distance) C4'-P energy: -74.664 bonds (distance) P-C4' energy: -81.149 flat angles C4'-P-C4' energy: -81.531 flat angles P-C4'-P energy: -54.941 tors. eta vs tors. theta energy: -101.922 Dist. restrs. and SS energy: 48.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1107.290447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.290447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.284087 (E_RNA) where: Base-Base interactions energy: -789.006 where: short stacking energy: -319.377 Base-Backbone interact. energy: -0.905 local terms energy: -360.372747 where: bonds (distance) C4'-P energy: -65.724 bonds (distance) P-C4' energy: -82.233 flat angles C4'-P-C4' energy: -86.554 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -92.146 Dist. restrs. and SS energy: 42.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1150.082271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.082271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.181214 (E_RNA) where: Base-Base interactions energy: -822.271 where: short stacking energy: -340.909 Base-Backbone interact. energy: 2.220 local terms energy: -372.130159 where: bonds (distance) C4'-P energy: -66.324 bonds (distance) P-C4' energy: -75.304 flat angles C4'-P-C4' energy: -91.201 flat angles P-C4'-P energy: -44.607 tors. eta vs tors. theta energy: -94.694 Dist. restrs. and SS energy: 42.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1522.631433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.631433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.879777 (E_RNA) where: Base-Base interactions energy: -1053.708 where: short stacking energy: -468.595 Base-Backbone interact. energy: 3.041 local terms energy: -513.212900 where: bonds (distance) C4'-P energy: -83.420 bonds (distance) P-C4' energy: -89.669 flat angles C4'-P-C4' energy: -108.707 flat angles P-C4'-P energy: -86.669 tors. eta vs tors. theta energy: -144.748 Dist. restrs. and SS energy: 41.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1476.965394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.965394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.593074 (E_RNA) where: Base-Base interactions energy: -1020.541 where: short stacking energy: -424.804 Base-Backbone interact. energy: -2.986 local terms energy: -496.065478 where: bonds (distance) C4'-P energy: -87.691 bonds (distance) P-C4' energy: -90.413 flat angles C4'-P-C4' energy: -113.582 flat angles P-C4'-P energy: -76.252 tors. eta vs tors. theta energy: -128.127 Dist. restrs. and SS energy: 42.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1462.093003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.093003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.256611 (E_RNA) where: Base-Base interactions energy: -1034.977 where: short stacking energy: -419.312 Base-Backbone interact. energy: -2.702 local terms energy: -469.577269 where: bonds (distance) C4'-P energy: -78.134 bonds (distance) P-C4' energy: -90.562 flat angles C4'-P-C4' energy: -99.999 flat angles P-C4'-P energy: -72.052 tors. eta vs tors. theta energy: -128.830 Dist. restrs. and SS energy: 45.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1361.773237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.773237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.521658 (E_RNA) where: Base-Base interactions energy: -950.260 where: short stacking energy: -390.017 Base-Backbone interact. energy: 0.191 local terms energy: -453.452322 where: bonds (distance) C4'-P energy: -75.990 bonds (distance) P-C4' energy: -79.634 flat angles C4'-P-C4' energy: -109.552 flat angles P-C4'-P energy: -64.728 tors. eta vs tors. theta energy: -123.549 Dist. restrs. and SS energy: 41.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1362.172185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.172185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.135687 (E_RNA) where: Base-Base interactions energy: -948.985 where: short stacking energy: -396.338 Base-Backbone interact. energy: -0.669 local terms energy: -453.481983 where: bonds (distance) C4'-P energy: -79.046 bonds (distance) P-C4' energy: -81.895 flat angles C4'-P-C4' energy: -94.996 flat angles P-C4'-P energy: -70.031 tors. eta vs tors. theta energy: -127.514 Dist. restrs. and SS energy: 40.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1232.012667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.012667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.604656 (E_RNA) where: Base-Base interactions energy: -859.020 where: short stacking energy: -360.160 Base-Backbone interact. energy: -0.583 local terms energy: -418.001609 where: bonds (distance) C4'-P energy: -80.921 bonds (distance) P-C4' energy: -74.628 flat angles C4'-P-C4' energy: -85.924 flat angles P-C4'-P energy: -68.845 tors. eta vs tors. theta energy: -107.683 Dist. restrs. and SS energy: 45.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1258.832556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.832556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.414766 (E_RNA) where: Base-Base interactions energy: -895.850 where: short stacking energy: -369.934 Base-Backbone interact. energy: -1.339 local terms energy: -404.225176 where: bonds (distance) C4'-P energy: -77.345 bonds (distance) P-C4' energy: -61.453 flat angles C4'-P-C4' energy: -98.231 flat angles P-C4'-P energy: -66.263 tors. eta vs tors. theta energy: -100.932 Dist. restrs. and SS energy: 42.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1187.496144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.496144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.894985 (E_RNA) where: Base-Base interactions energy: -819.637 where: short stacking energy: -350.038 Base-Backbone interact. energy: -0.375 local terms energy: -411.882432 where: bonds (distance) C4'-P energy: -72.259 bonds (distance) P-C4' energy: -74.581 flat angles C4'-P-C4' energy: -88.269 flat angles P-C4'-P energy: -67.944 tors. eta vs tors. theta energy: -108.830 Dist. restrs. and SS energy: 44.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1181.065900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.065900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.336249 (E_RNA) where: Base-Base interactions energy: -837.876 where: short stacking energy: -347.281 Base-Backbone interact. energy: 3.635 local terms energy: -388.095239 where: bonds (distance) C4'-P energy: -69.443 bonds (distance) P-C4' energy: -74.520 flat angles C4'-P-C4' energy: -87.319 flat angles P-C4'-P energy: -58.813 tors. eta vs tors. theta energy: -98.001 Dist. restrs. and SS energy: 41.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1079.378154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.378154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.617129 (E_RNA) where: Base-Base interactions energy: -750.778 where: short stacking energy: -307.737 Base-Backbone interact. energy: -1.012 local terms energy: -370.826550 where: bonds (distance) C4'-P energy: -63.495 bonds (distance) P-C4' energy: -75.549 flat angles C4'-P-C4' energy: -87.533 flat angles P-C4'-P energy: -54.747 tors. eta vs tors. theta energy: -89.503 Dist. restrs. and SS energy: 43.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1521.544710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.544710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.173119 (E_RNA) where: Base-Base interactions energy: -1068.337 where: short stacking energy: -464.733 Base-Backbone interact. energy: 0.177 local terms energy: -499.012453 where: bonds (distance) C4'-P energy: -82.864 bonds (distance) P-C4' energy: -92.179 flat angles C4'-P-C4' energy: -109.330 flat angles P-C4'-P energy: -67.937 tors. eta vs tors. theta energy: -146.703 Dist. restrs. and SS energy: 45.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1450.271877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.271877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.704154 (E_RNA) where: Base-Base interactions energy: -1011.686 where: short stacking energy: -428.387 Base-Backbone interact. energy: -1.561 local terms energy: -479.456372 where: bonds (distance) C4'-P energy: -91.417 bonds (distance) P-C4' energy: -88.183 flat angles C4'-P-C4' energy: -102.959 flat angles P-C4'-P energy: -70.686 tors. eta vs tors. theta energy: -126.212 Dist. restrs. and SS energy: 42.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1429.387388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.387388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.944024 (E_RNA) where: Base-Base interactions energy: -1031.162 where: short stacking energy: -443.421 Base-Backbone interact. energy: 0.082 local terms energy: -441.863507 where: bonds (distance) C4'-P energy: -79.939 bonds (distance) P-C4' energy: -80.742 flat angles C4'-P-C4' energy: -90.696 flat angles P-C4'-P energy: -61.016 tors. eta vs tors. theta energy: -129.470 Dist. restrs. and SS energy: 43.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1377.749270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.749270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.270095 (E_RNA) where: Base-Base interactions energy: -980.821 where: short stacking energy: -418.275 Base-Backbone interact. energy: 1.052 local terms energy: -437.501129 where: bonds (distance) C4'-P energy: -75.537 bonds (distance) P-C4' energy: -84.555 flat angles C4'-P-C4' energy: -86.068 flat angles P-C4'-P energy: -61.543 tors. eta vs tors. theta energy: -129.798 Dist. restrs. and SS energy: 39.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1344.231480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.231480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.375914 (E_RNA) where: Base-Base interactions energy: -964.122 where: short stacking energy: -410.814 Base-Backbone interact. energy: -2.102 local terms energy: -423.152545 where: bonds (distance) C4'-P energy: -71.720 bonds (distance) P-C4' energy: -74.714 flat angles C4'-P-C4' energy: -92.800 flat angles P-C4'-P energy: -63.836 tors. eta vs tors. theta energy: -120.082 Dist. restrs. and SS energy: 45.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1289.881931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.881931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.444225 (E_RNA) where: Base-Base interactions energy: -900.573 where: short stacking energy: -380.049 Base-Backbone interact. energy: -0.937 local terms energy: -431.933561 where: bonds (distance) C4'-P energy: -86.397 bonds (distance) P-C4' energy: -85.202 flat angles C4'-P-C4' energy: -86.549 flat angles P-C4'-P energy: -52.846 tors. eta vs tors. theta energy: -120.940 Dist. restrs. and SS energy: 43.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1239.097097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.097097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.243516 (E_RNA) where: Base-Base interactions energy: -878.470 where: short stacking energy: -368.623 Base-Backbone interact. energy: -1.418 local terms energy: -402.355573 where: bonds (distance) C4'-P energy: -61.123 bonds (distance) P-C4' energy: -84.180 flat angles C4'-P-C4' energy: -84.058 flat angles P-C4'-P energy: -61.977 tors. eta vs tors. theta energy: -111.018 Dist. restrs. and SS energy: 43.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1159.032821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.032821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.002824 (E_RNA) where: Base-Base interactions energy: -845.363 where: short stacking energy: -341.093 Base-Backbone interact. energy: -3.030 local terms energy: -359.610040 where: bonds (distance) C4'-P energy: -63.500 bonds (distance) P-C4' energy: -57.771 flat angles C4'-P-C4' energy: -87.967 flat angles P-C4'-P energy: -56.153 tors. eta vs tors. theta energy: -94.220 Dist. restrs. and SS energy: 48.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1124.399651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.399651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.842879 (E_RNA) where: Base-Base interactions energy: -788.202 where: short stacking energy: -323.347 Base-Backbone interact. energy: -1.198 local terms energy: -382.443147 where: bonds (distance) C4'-P energy: -71.331 bonds (distance) P-C4' energy: -82.743 flat angles C4'-P-C4' energy: -82.941 flat angles P-C4'-P energy: -41.284 tors. eta vs tors. theta energy: -104.145 Dist. restrs. and SS energy: 47.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1065.341084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.341084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.114607 (E_RNA) where: Base-Base interactions energy: -770.802 where: short stacking energy: -319.039 Base-Backbone interact. energy: -0.113 local terms energy: -351.199528 where: bonds (distance) C4'-P energy: -61.951 bonds (distance) P-C4' energy: -62.002 flat angles C4'-P-C4' energy: -87.111 flat angles P-C4'-P energy: -52.313 tors. eta vs tors. theta energy: -87.823 Dist. restrs. and SS energy: 56.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1524.737657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.737657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.893410 (E_RNA) where: Base-Base interactions energy: -1050.672 where: short stacking energy: -461.841 Base-Backbone interact. energy: -1.260 local terms energy: -516.962230 where: bonds (distance) C4'-P energy: -87.891 bonds (distance) P-C4' energy: -90.828 flat angles C4'-P-C4' energy: -111.790 flat angles P-C4'-P energy: -81.778 tors. eta vs tors. theta energy: -144.675 Dist. restrs. and SS energy: 44.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1477.199076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.199076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.554156 (E_RNA) where: Base-Base interactions energy: -1030.880 where: short stacking energy: -439.134 Base-Backbone interact. energy: -1.180 local terms energy: -491.494709 where: bonds (distance) C4'-P energy: -83.338 bonds (distance) P-C4' energy: -96.930 flat angles C4'-P-C4' energy: -103.216 flat angles P-C4'-P energy: -66.609 tors. eta vs tors. theta energy: -141.402 Dist. restrs. and SS energy: 46.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1406.204655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.204655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.042349 (E_RNA) where: Base-Base interactions energy: -981.726 where: short stacking energy: -403.478 Base-Backbone interact. energy: 1.349 local terms energy: -469.665688 where: bonds (distance) C4'-P energy: -93.185 bonds (distance) P-C4' energy: -86.899 flat angles C4'-P-C4' energy: -100.753 flat angles P-C4'-P energy: -60.794 tors. eta vs tors. theta energy: -128.035 Dist. restrs. and SS energy: 43.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1364.098989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.098989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.428324 (E_RNA) where: Base-Base interactions energy: -956.316 where: short stacking energy: -401.414 Base-Backbone interact. energy: -0.181 local terms energy: -452.930810 where: bonds (distance) C4'-P energy: -96.429 bonds (distance) P-C4' energy: -82.946 flat angles C4'-P-C4' energy: -90.930 flat angles P-C4'-P energy: -59.182 tors. eta vs tors. theta energy: -123.444 Dist. restrs. and SS energy: 45.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1309.491205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.491205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.834958 (E_RNA) where: Base-Base interactions energy: -912.323 where: short stacking energy: -386.173 Base-Backbone interact. energy: 6.455 local terms energy: -447.966914 where: bonds (distance) C4'-P energy: -85.341 bonds (distance) P-C4' energy: -89.600 flat angles C4'-P-C4' energy: -95.679 flat angles P-C4'-P energy: -64.017 tors. eta vs tors. theta energy: -113.330 Dist. restrs. and SS energy: 44.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1325.387483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.387483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.941679 (E_RNA) where: Base-Base interactions energy: -944.456 where: short stacking energy: -382.419 Base-Backbone interact. energy: -1.957 local terms energy: -419.528047 where: bonds (distance) C4'-P energy: -70.305 bonds (distance) P-C4' energy: -83.609 flat angles C4'-P-C4' energy: -89.492 flat angles P-C4'-P energy: -62.845 tors. eta vs tors. theta energy: -113.276 Dist. restrs. and SS energy: 40.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1245.768812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.768812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.669020 (E_RNA) where: Base-Base interactions energy: -885.812 where: short stacking energy: -364.615 Base-Backbone interact. energy: 1.543 local terms energy: -405.399823 where: bonds (distance) C4'-P energy: -86.999 bonds (distance) P-C4' energy: -71.809 flat angles C4'-P-C4' energy: -89.340 flat angles P-C4'-P energy: -49.032 tors. eta vs tors. theta energy: -108.220 Dist. restrs. and SS energy: 43.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1155.251907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.251907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.673947 (E_RNA) where: Base-Base interactions energy: -832.566 where: short stacking energy: -342.645 Base-Backbone interact. energy: 0.856 local terms energy: -374.964375 where: bonds (distance) C4'-P energy: -75.065 bonds (distance) P-C4' energy: -86.218 flat angles C4'-P-C4' energy: -73.658 flat angles P-C4'-P energy: -52.133 tors. eta vs tors. theta energy: -87.890 Dist. restrs. and SS energy: 51.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1148.872858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.872858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.293271 (E_RNA) where: Base-Base interactions energy: -807.679 where: short stacking energy: -332.114 Base-Backbone interact. energy: -0.480 local terms energy: -388.134034 where: bonds (distance) C4'-P energy: -81.185 bonds (distance) P-C4' energy: -74.178 flat angles C4'-P-C4' energy: -84.341 flat angles P-C4'-P energy: -51.615 tors. eta vs tors. theta energy: -96.815 Dist. restrs. and SS energy: 47.420 (S_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: 162 Temperature: 1.350000 Total energy: -1089.500425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.500425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.808769 (E_RNA) where: Base-Base interactions energy: -772.048 where: short stacking energy: -317.074 Base-Backbone interact. energy: -0.426 local terms energy: -366.334205 where: bonds (distance) C4'-P energy: -81.927 bonds (distance) P-C4' energy: -73.013 flat angles C4'-P-C4' energy: -73.776 flat angles P-C4'-P energy: -47.619 tors. eta vs tors. theta energy: -89.999 Dist. restrs. and SS energy: 49.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1495.096624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.096624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.551968 (E_RNA) where: Base-Base interactions energy: -1048.925 where: short stacking energy: -475.452 Base-Backbone interact. energy: -2.027 local terms energy: -484.600352 where: bonds (distance) C4'-P energy: -76.256 bonds (distance) P-C4' energy: -90.956 flat angles C4'-P-C4' energy: -98.506 flat angles P-C4'-P energy: -77.493 tors. eta vs tors. theta energy: -141.389 Dist. restrs. and SS energy: 40.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1462.044549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.044549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.836576 (E_RNA) where: Base-Base interactions energy: -1016.319 where: short stacking energy: -437.864 Base-Backbone interact. energy: -0.595 local terms energy: -487.921881 where: bonds (distance) C4'-P energy: -81.993 bonds (distance) P-C4' energy: -90.862 flat angles C4'-P-C4' energy: -108.276 flat angles P-C4'-P energy: -65.953 tors. eta vs tors. theta energy: -140.838 Dist. restrs. and SS energy: 42.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1424.373120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.373120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.667790 (E_RNA) where: Base-Base interactions energy: -993.019 where: short stacking energy: -429.187 Base-Backbone interact. energy: -1.685 local terms energy: -477.963907 where: bonds (distance) C4'-P energy: -85.756 bonds (distance) P-C4' energy: -84.454 flat angles C4'-P-C4' energy: -96.388 flat angles P-C4'-P energy: -76.345 tors. eta vs tors. theta energy: -135.021 Dist. restrs. and SS energy: 48.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1330.675728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.675728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.244914 (E_RNA) where: Base-Base interactions energy: -950.819 where: short stacking energy: -401.185 Base-Backbone interact. energy: -0.593 local terms energy: -422.832829 where: bonds (distance) C4'-P energy: -71.584 bonds (distance) P-C4' energy: -88.437 flat angles C4'-P-C4' energy: -80.799 flat angles P-C4'-P energy: -63.871 tors. eta vs tors. theta energy: -118.142 Dist. restrs. and SS energy: 43.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1347.045940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.045940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.075184 (E_RNA) where: Base-Base interactions energy: -947.378 where: short stacking energy: -382.296 Base-Backbone interact. energy: -1.552 local terms energy: -442.145347 where: bonds (distance) C4'-P energy: -76.954 bonds (distance) P-C4' energy: -82.111 flat angles C4'-P-C4' energy: -95.680 flat angles P-C4'-P energy: -65.738 tors. eta vs tors. theta energy: -121.662 Dist. restrs. and SS energy: 44.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1323.980339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.980339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.204188 (E_RNA) where: Base-Base interactions energy: -950.063 where: short stacking energy: -384.642 Base-Backbone interact. energy: -2.000 local terms energy: -419.141047 where: bonds (distance) C4'-P energy: -79.212 bonds (distance) P-C4' energy: -61.180 flat angles C4'-P-C4' energy: -95.487 flat angles P-C4'-P energy: -57.446 tors. eta vs tors. theta energy: -125.817 Dist. restrs. and SS energy: 47.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1259.240177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.240177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.404081 (E_RNA) where: Base-Base interactions energy: -879.835 where: short stacking energy: -359.899 Base-Backbone interact. energy: -3.755 local terms energy: -420.814560 where: bonds (distance) C4'-P energy: -81.121 bonds (distance) P-C4' energy: -77.843 flat angles C4'-P-C4' energy: -85.911 flat angles P-C4'-P energy: -67.390 tors. eta vs tors. theta energy: -108.549 Dist. restrs. and SS energy: 45.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1213.303308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.303308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.703598 (E_RNA) where: Base-Base interactions energy: -869.930 where: short stacking energy: -354.543 Base-Backbone interact. energy: -3.881 local terms energy: -383.893223 where: bonds (distance) C4'-P energy: -63.786 bonds (distance) P-C4' energy: -68.999 flat angles C4'-P-C4' energy: -90.136 flat angles P-C4'-P energy: -52.552 tors. eta vs tors. theta energy: -108.421 Dist. restrs. and SS energy: 44.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1148.914462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.914462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.941160 (E_RNA) where: Base-Base interactions energy: -831.141 where: short stacking energy: -344.461 Base-Backbone interact. energy: -0.401 local terms energy: -366.398383 where: bonds (distance) C4'-P energy: -57.572 bonds (distance) P-C4' energy: -76.808 flat angles C4'-P-C4' energy: -79.631 flat angles P-C4'-P energy: -51.392 tors. eta vs tors. theta energy: -100.994 Dist. restrs. and SS energy: 49.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1044.084669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.084669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.973440 (E_RNA) where: Base-Base interactions energy: -769.959 where: short stacking energy: -310.082 Base-Backbone interact. energy: 1.189 local terms energy: -322.203782 where: bonds (distance) C4'-P energy: -61.737 bonds (distance) P-C4' energy: -69.509 flat angles C4'-P-C4' energy: -75.492 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -84.313 Dist. restrs. and SS energy: 46.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1495.350092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.350092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.560856 (E_RNA) where: Base-Base interactions energy: -1022.393 where: short stacking energy: -444.312 Base-Backbone interact. energy: -1.041 local terms energy: -519.126704 where: bonds (distance) C4'-P energy: -99.191 bonds (distance) P-C4' energy: -108.952 flat angles C4'-P-C4' energy: -98.453 flat angles P-C4'-P energy: -73.503 tors. eta vs tors. theta energy: -139.028 Dist. restrs. and SS energy: 47.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1452.712601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.712601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.155178 (E_RNA) where: Base-Base interactions energy: -1022.576 where: short stacking energy: -445.454 Base-Backbone interact. energy: -1.548 local terms energy: -474.031392 where: bonds (distance) C4'-P energy: -82.996 bonds (distance) P-C4' energy: -84.849 flat angles C4'-P-C4' energy: -94.844 flat angles P-C4'-P energy: -69.473 tors. eta vs tors. theta energy: -141.870 Dist. restrs. and SS energy: 45.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1398.682595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.682595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.398226 (E_RNA) where: Base-Base interactions energy: -969.223 where: short stacking energy: -424.165 Base-Backbone interact. energy: -1.872 local terms energy: -470.303263 where: bonds (distance) C4'-P energy: -80.244 bonds (distance) P-C4' energy: -83.742 flat angles C4'-P-C4' energy: -97.758 flat angles P-C4'-P energy: -76.763 tors. eta vs tors. theta energy: -131.796 Dist. restrs. and SS energy: 42.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1368.246758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.246758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.449977 (E_RNA) where: Base-Base interactions energy: -958.444 where: short stacking energy: -390.765 Base-Backbone interact. energy: -1.763 local terms energy: -449.242823 where: bonds (distance) C4'-P energy: -83.518 bonds (distance) P-C4' energy: -84.115 flat angles C4'-P-C4' energy: -88.492 flat angles P-C4'-P energy: -68.627 tors. eta vs tors. theta energy: -124.491 Dist. restrs. and SS energy: 41.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1357.440858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.440858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.846908 (E_RNA) where: Base-Base interactions energy: -948.543 where: short stacking energy: -404.020 Base-Backbone interact. energy: -2.063 local terms energy: -457.241142 where: bonds (distance) C4'-P energy: -84.265 bonds (distance) P-C4' energy: -89.953 flat angles C4'-P-C4' energy: -100.758 flat angles P-C4'-P energy: -51.030 tors. eta vs tors. theta energy: -131.236 Dist. restrs. and SS energy: 50.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1300.055796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.055796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.792343 (E_RNA) where: Base-Base interactions energy: -910.629 where: short stacking energy: -389.413 Base-Backbone interact. energy: -0.948 local terms energy: -434.215782 where: bonds (distance) C4'-P energy: -73.201 bonds (distance) P-C4' energy: -83.823 flat angles C4'-P-C4' energy: -94.083 flat angles P-C4'-P energy: -63.544 tors. eta vs tors. theta energy: -119.565 Dist. restrs. and SS energy: 45.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1289.999154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.999154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.634845 (E_RNA) where: Base-Base interactions energy: -929.611 where: short stacking energy: -377.452 Base-Backbone interact. energy: -2.079 local terms energy: -404.945187 where: bonds (distance) C4'-P energy: -76.308 bonds (distance) P-C4' energy: -73.841 flat angles C4'-P-C4' energy: -84.276 flat angles P-C4'-P energy: -60.896 tors. eta vs tors. theta energy: -109.623 Dist. restrs. and SS energy: 46.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1269.696369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.696369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.998927 (E_RNA) where: Base-Base interactions energy: -899.091 where: short stacking energy: -384.675 Base-Backbone interact. energy: 3.831 local terms energy: -413.739181 where: bonds (distance) C4'-P energy: -81.126 bonds (distance) P-C4' energy: -74.957 flat angles C4'-P-C4' energy: -89.065 flat angles P-C4'-P energy: -59.350 tors. eta vs tors. theta energy: -109.241 Dist. restrs. and SS energy: 39.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1082.240615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.240615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.011089 (E_RNA) where: Base-Base interactions energy: -771.797 where: short stacking energy: -304.869 Base-Backbone interact. energy: 1.492 local terms energy: -364.706251 where: bonds (distance) C4'-P energy: -53.167 bonds (distance) P-C4' energy: -69.583 flat angles C4'-P-C4' energy: -90.699 flat angles P-C4'-P energy: -54.071 tors. eta vs tors. theta energy: -97.186 Dist. restrs. and SS energy: 52.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -966.943814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.943814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.814835 (E_RNA) where: Base-Base interactions energy: -699.864 where: short stacking energy: -297.588 Base-Backbone interact. energy: 1.265 local terms energy: -314.216069 where: bonds (distance) C4'-P energy: -67.377 bonds (distance) P-C4' energy: -67.793 flat angles C4'-P-C4' energy: -56.151 flat angles P-C4'-P energy: -49.552 tors. eta vs tors. theta energy: -73.343 Dist. restrs. and SS energy: 45.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1477.977814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.977814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.048994 (E_RNA) where: Base-Base interactions energy: -1034.323 where: short stacking energy: -454.040 Base-Backbone interact. energy: -1.035 local terms energy: -491.691185 where: bonds (distance) C4'-P energy: -79.808 bonds (distance) P-C4' energy: -97.228 flat angles C4'-P-C4' energy: -105.909 flat angles P-C4'-P energy: -70.866 tors. eta vs tors. theta energy: -137.880 Dist. restrs. and SS energy: 49.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1458.015885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.015885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.858508 (E_RNA) where: Base-Base interactions energy: -1011.278 where: short stacking energy: -429.745 Base-Backbone interact. energy: -1.161 local terms energy: -493.418869 where: bonds (distance) C4'-P energy: -86.881 bonds (distance) P-C4' energy: -96.768 flat angles C4'-P-C4' energy: -105.597 flat angles P-C4'-P energy: -69.578 tors. eta vs tors. theta energy: -134.594 Dist. restrs. and SS energy: 47.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1407.287375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.287375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.402275 (E_RNA) where: Base-Base interactions energy: -999.760 where: short stacking energy: -427.064 Base-Backbone interact. energy: 0.673 local terms energy: -450.314966 where: bonds (distance) C4'-P energy: -90.740 bonds (distance) P-C4' energy: -77.762 flat angles C4'-P-C4' energy: -96.014 flat angles P-C4'-P energy: -52.525 tors. eta vs tors. theta energy: -133.274 Dist. restrs. and SS energy: 42.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1381.242702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.242702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.322808 (E_RNA) where: Base-Base interactions energy: -976.221 where: short stacking energy: -413.826 Base-Backbone interact. energy: -2.488 local terms energy: -445.614126 where: bonds (distance) C4'-P energy: -82.465 bonds (distance) P-C4' energy: -78.778 flat angles C4'-P-C4' energy: -88.865 flat angles P-C4'-P energy: -66.444 tors. eta vs tors. theta energy: -129.063 Dist. restrs. and SS energy: 43.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1341.359513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.359513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.030150 (E_RNA) where: Base-Base interactions energy: -937.928 where: short stacking energy: -410.559 Base-Backbone interact. energy: -2.122 local terms energy: -441.980429 where: bonds (distance) C4'-P energy: -84.058 bonds (distance) P-C4' energy: -72.266 flat angles C4'-P-C4' energy: -90.076 flat angles P-C4'-P energy: -71.772 tors. eta vs tors. theta energy: -123.809 Dist. restrs. and SS energy: 40.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1313.746586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.746586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.253786 (E_RNA) where: Base-Base interactions energy: -927.586 where: short stacking energy: -387.921 Base-Backbone interact. energy: -1.202 local terms energy: -431.465284 where: bonds (distance) C4'-P energy: -83.510 bonds (distance) P-C4' energy: -82.216 flat angles C4'-P-C4' energy: -84.334 flat angles P-C4'-P energy: -62.254 tors. eta vs tors. theta energy: -119.151 Dist. restrs. and SS energy: 46.507 (S_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: 165 Temperature: 1.200000 Total energy: -1314.226892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.226892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.070150 (E_RNA) where: Base-Base interactions energy: -934.116 where: short stacking energy: -384.106 Base-Backbone interact. energy: -1.451 local terms energy: -421.503264 where: bonds (distance) C4'-P energy: -73.033 bonds (distance) P-C4' energy: -67.975 flat angles C4'-P-C4' energy: -97.028 flat angles P-C4'-P energy: -58.497 tors. eta vs tors. theta energy: -124.970 Dist. restrs. and SS energy: 42.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1250.589852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.589852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.078510 (E_RNA) where: Base-Base interactions energy: -898.845 where: short stacking energy: -376.789 Base-Backbone interact. energy: 0.735 local terms energy: -394.968218 where: bonds (distance) C4'-P energy: -62.093 bonds (distance) P-C4' energy: -78.049 flat angles C4'-P-C4' energy: -87.306 flat angles P-C4'-P energy: -55.466 tors. eta vs tors. theta energy: -112.054 Dist. restrs. and SS energy: 42.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1035.076866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.076866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.493140 (E_RNA) where: Base-Base interactions energy: -725.225 where: short stacking energy: -282.567 Base-Backbone interact. energy: 4.087 local terms energy: -364.354344 where: bonds (distance) C4'-P energy: -59.544 bonds (distance) P-C4' energy: -84.600 flat angles C4'-P-C4' energy: -90.224 flat angles P-C4'-P energy: -55.185 tors. eta vs tors. theta energy: -74.801 Dist. restrs. and SS energy: 50.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -998.679426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.679426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.373561 (E_RNA) where: Base-Base interactions energy: -691.826 where: short stacking energy: -288.021 Base-Backbone interact. energy: -2.663 local terms energy: -348.884587 where: bonds (distance) C4'-P energy: -68.663 bonds (distance) P-C4' energy: -73.370 flat angles C4'-P-C4' energy: -81.125 flat angles P-C4'-P energy: -45.401 tors. eta vs tors. theta energy: -80.325 Dist. restrs. and SS energy: 44.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1492.033863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.033863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.181979 (E_RNA) where: Base-Base interactions energy: -1035.448 where: short stacking energy: -440.835 Base-Backbone interact. energy: 0.521 local terms energy: -501.254973 where: bonds (distance) C4'-P energy: -87.202 bonds (distance) P-C4' energy: -85.385 flat angles C4'-P-C4' energy: -109.952 flat angles P-C4'-P energy: -70.660 tors. eta vs tors. theta energy: -148.056 Dist. restrs. and SS energy: 44.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1487.689475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.689475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.570108 (E_RNA) where: Base-Base interactions energy: -1041.912 where: short stacking energy: -463.316 Base-Backbone interact. energy: -1.446 local terms energy: -491.211928 where: bonds (distance) C4'-P energy: -92.936 bonds (distance) P-C4' energy: -89.273 flat angles C4'-P-C4' energy: -105.671 flat angles P-C4'-P energy: -70.482 tors. eta vs tors. theta energy: -132.850 Dist. restrs. and SS energy: 46.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1401.269610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.269610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.610674 (E_RNA) where: Base-Base interactions energy: -996.533 where: short stacking energy: -415.593 Base-Backbone interact. energy: -0.702 local terms energy: -451.375744 where: bonds (distance) C4'-P energy: -82.106 bonds (distance) P-C4' energy: -87.700 flat angles C4'-P-C4' energy: -92.525 flat angles P-C4'-P energy: -59.541 tors. eta vs tors. theta energy: -129.503 Dist. restrs. and SS energy: 47.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1387.958943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.958943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.675936 (E_RNA) where: Base-Base interactions energy: -991.433 where: short stacking energy: -419.293 Base-Backbone interact. energy: -1.042 local terms energy: -435.201153 where: bonds (distance) C4'-P energy: -62.264 bonds (distance) P-C4' energy: -86.764 flat angles C4'-P-C4' energy: -94.812 flat angles P-C4'-P energy: -52.348 tors. eta vs tors. theta energy: -139.014 Dist. restrs. and SS energy: 39.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1357.220698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.220698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.186010 (E_RNA) where: Base-Base interactions energy: -967.321 where: short stacking energy: -395.415 Base-Backbone interact. energy: -2.249 local terms energy: -433.615923 where: bonds (distance) C4'-P energy: -84.298 bonds (distance) P-C4' energy: -76.173 flat angles C4'-P-C4' energy: -96.815 flat angles P-C4'-P energy: -50.332 tors. eta vs tors. theta energy: -125.998 Dist. restrs. and SS energy: 45.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1324.895960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.895960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.272980 (E_RNA) where: Base-Base interactions energy: -945.420 where: short stacking energy: -409.204 Base-Backbone interact. energy: -2.550 local terms energy: -425.302103 where: bonds (distance) C4'-P energy: -70.283 bonds (distance) P-C4' energy: -77.100 flat angles C4'-P-C4' energy: -96.489 flat angles P-C4'-P energy: -60.226 tors. eta vs tors. theta energy: -121.204 Dist. restrs. and SS energy: 48.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1267.178119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.178119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.878211 (E_RNA) where: Base-Base interactions energy: -918.016 where: short stacking energy: -404.227 Base-Backbone interact. energy: 2.293 local terms energy: -394.154567 where: bonds (distance) C4'-P energy: -69.524 bonds (distance) P-C4' energy: -75.074 flat angles C4'-P-C4' energy: -84.412 flat angles P-C4'-P energy: -47.846 tors. eta vs tors. theta energy: -117.299 Dist. restrs. and SS energy: 42.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1250.241154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.241154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.680160 (E_RNA) where: Base-Base interactions energy: -870.321 where: short stacking energy: -354.169 Base-Backbone interact. energy: -1.195 local terms energy: -427.164178 where: bonds (distance) C4'-P energy: -74.472 bonds (distance) P-C4' energy: -82.078 flat angles C4'-P-C4' energy: -89.877 flat angles P-C4'-P energy: -59.964 tors. eta vs tors. theta energy: -120.773 Dist. restrs. and SS energy: 48.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1034.564387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.564387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.585398 (E_RNA) where: Base-Base interactions energy: -739.919 where: short stacking energy: -303.723 Base-Backbone interact. energy: 7.560 local terms energy: -352.226575 where: bonds (distance) C4'-P energy: -79.208 bonds (distance) P-C4' energy: -76.924 flat angles C4'-P-C4' energy: -73.080 flat angles P-C4'-P energy: -39.232 tors. eta vs tors. theta energy: -83.783 Dist. restrs. and SS energy: 50.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1040.787673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.787673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.866256 (E_RNA) where: Base-Base interactions energy: -736.739 where: short stacking energy: -287.548 Base-Backbone interact. energy: -0.023 local terms energy: -351.104468 where: bonds (distance) C4'-P energy: -78.529 bonds (distance) P-C4' energy: -64.619 flat angles C4'-P-C4' energy: -75.879 flat angles P-C4'-P energy: -47.649 tors. eta vs tors. theta energy: -84.428 Dist. restrs. and SS energy: 47.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1508.642249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.642249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.228328 (E_RNA) where: Base-Base interactions energy: -1051.039 where: short stacking energy: -447.833 Base-Backbone interact. energy: -1.649 local terms energy: -503.539503 where: bonds (distance) C4'-P energy: -91.935 bonds (distance) P-C4' energy: -91.062 flat angles C4'-P-C4' energy: -113.695 flat angles P-C4'-P energy: -70.606 tors. eta vs tors. theta energy: -136.242 Dist. restrs. and SS energy: 47.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1469.083410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.083410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.287011 (E_RNA) where: Base-Base interactions energy: -1040.601 where: short stacking energy: -449.547 Base-Backbone interact. energy: -1.452 local terms energy: -476.234706 where: bonds (distance) C4'-P energy: -79.939 bonds (distance) P-C4' energy: -88.490 flat angles C4'-P-C4' energy: -100.268 flat angles P-C4'-P energy: -69.075 tors. eta vs tors. theta energy: -138.463 Dist. restrs. and SS energy: 49.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1435.507027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.507027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.453502 (E_RNA) where: Base-Base interactions energy: -993.186 where: short stacking energy: -428.332 Base-Backbone interact. energy: -0.672 local terms energy: -483.595255 where: bonds (distance) C4'-P energy: -79.291 bonds (distance) P-C4' energy: -84.844 flat angles C4'-P-C4' energy: -104.343 flat angles P-C4'-P energy: -76.186 tors. eta vs tors. theta energy: -138.932 Dist. restrs. and SS energy: 41.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1395.443996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.443996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.775160 (E_RNA) where: Base-Base interactions energy: -964.307 where: short stacking energy: -406.146 Base-Backbone interact. energy: -0.599 local terms energy: -475.869550 where: bonds (distance) C4'-P energy: -93.592 bonds (distance) P-C4' energy: -88.862 flat angles C4'-P-C4' energy: -91.831 flat angles P-C4'-P energy: -67.342 tors. eta vs tors. theta energy: -134.241 Dist. restrs. and SS energy: 45.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1343.130475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.130475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.619089 (E_RNA) where: Base-Base interactions energy: -945.027 where: short stacking energy: -412.034 Base-Backbone interact. energy: -0.988 local terms energy: -439.603653 where: bonds (distance) C4'-P energy: -80.128 bonds (distance) P-C4' energy: -81.255 flat angles C4'-P-C4' energy: -93.996 flat angles P-C4'-P energy: -60.338 tors. eta vs tors. theta energy: -123.885 Dist. restrs. and SS energy: 42.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1306.816345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.816345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.306968 (E_RNA) where: Base-Base interactions energy: -919.699 where: short stacking energy: -389.714 Base-Backbone interact. energy: -0.274 local terms energy: -426.333832 where: bonds (distance) C4'-P energy: -77.783 bonds (distance) P-C4' energy: -70.478 flat angles C4'-P-C4' energy: -90.785 flat angles P-C4'-P energy: -63.506 tors. eta vs tors. theta energy: -123.783 Dist. restrs. and SS energy: 39.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1294.005600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.005600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.055021 (E_RNA) where: Base-Base interactions energy: -922.139 where: short stacking energy: -386.662 Base-Backbone interact. energy: 0.901 local terms energy: -425.816478 where: bonds (distance) C4'-P energy: -77.504 bonds (distance) P-C4' energy: -81.433 flat angles C4'-P-C4' energy: -98.838 flat angles P-C4'-P energy: -58.897 tors. eta vs tors. theta energy: -109.144 Dist. restrs. and SS energy: 53.049 (S_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: -1231.434252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.434252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.302388 (E_RNA) where: Base-Base interactions energy: -868.168 where: short stacking energy: -350.948 Base-Backbone interact. energy: -2.778 local terms energy: -410.356551 where: bonds (distance) C4'-P energy: -70.283 bonds (distance) P-C4' energy: -80.597 flat angles C4'-P-C4' energy: -78.263 flat angles P-C4'-P energy: -68.413 tors. eta vs tors. theta energy: -112.800 Dist. restrs. and SS energy: 49.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1039.357709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.357709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.902210 (E_RNA) where: Base-Base interactions energy: -715.047 where: short stacking energy: -266.927 Base-Backbone interact. energy: -1.018 local terms energy: -369.837832 where: bonds (distance) C4'-P energy: -75.470 bonds (distance) P-C4' energy: -77.622 flat angles C4'-P-C4' energy: -77.282 flat angles P-C4'-P energy: -54.667 tors. eta vs tors. theta energy: -84.797 Dist. restrs. and SS energy: 46.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1031.575307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.575307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.076880 (E_RNA) where: Base-Base interactions energy: -730.388 where: short stacking energy: -308.123 Base-Backbone interact. energy: 1.864 local terms energy: -342.553003 where: bonds (distance) C4'-P energy: -69.426 bonds (distance) P-C4' energy: -81.001 flat angles C4'-P-C4' energy: -72.237 flat angles P-C4'-P energy: -53.757 tors. eta vs tors. theta energy: -66.132 Dist. restrs. and SS energy: 39.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1513.812153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.812153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.074199 (E_RNA) where: Base-Base interactions energy: -1062.030 where: short stacking energy: -451.653 Base-Backbone interact. energy: -0.255 local terms energy: -492.789308 where: bonds (distance) C4'-P energy: -89.173 bonds (distance) P-C4' energy: -85.945 flat angles C4'-P-C4' energy: -107.628 flat angles P-C4'-P energy: -77.722 tors. eta vs tors. theta energy: -132.321 Dist. restrs. and SS energy: 41.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1466.463908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.463908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.893847 (E_RNA) where: Base-Base interactions energy: -1040.596 where: short stacking energy: -466.422 Base-Backbone interact. energy: 0.225 local terms energy: -472.522835 where: bonds (distance) C4'-P energy: -94.677 bonds (distance) P-C4' energy: -77.096 flat angles C4'-P-C4' energy: -96.046 flat angles P-C4'-P energy: -65.899 tors. eta vs tors. theta energy: -138.805 Dist. restrs. and SS energy: 46.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1424.162608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.162608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.907519 (E_RNA) where: Base-Base interactions energy: -1001.271 where: short stacking energy: -435.069 Base-Backbone interact. energy: -1.574 local terms energy: -469.062730 where: bonds (distance) C4'-P energy: -85.923 bonds (distance) P-C4' energy: -87.269 flat angles C4'-P-C4' energy: -102.833 flat angles P-C4'-P energy: -68.925 tors. eta vs tors. theta energy: -124.113 Dist. restrs. and SS energy: 47.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1401.874976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.874976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.920271 (E_RNA) where: Base-Base interactions energy: -980.419 where: short stacking energy: -442.357 Base-Backbone interact. energy: -1.565 local terms energy: -465.936623 where: bonds (distance) C4'-P energy: -84.016 bonds (distance) P-C4' energy: -88.121 flat angles C4'-P-C4' energy: -94.650 flat angles P-C4'-P energy: -64.085 tors. eta vs tors. theta energy: -135.064 Dist. restrs. and SS energy: 46.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1322.841507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.841507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.525879 (E_RNA) where: Base-Base interactions energy: -928.453 where: short stacking energy: -395.174 Base-Backbone interact. energy: -0.262 local terms energy: -438.811504 where: bonds (distance) C4'-P energy: -79.731 bonds (distance) P-C4' energy: -96.343 flat angles C4'-P-C4' energy: -92.517 flat angles P-C4'-P energy: -52.328 tors. eta vs tors. theta energy: -117.893 Dist. restrs. and SS energy: 44.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1314.555567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.555567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.524885 (E_RNA) where: Base-Base interactions energy: -919.288 where: short stacking energy: -402.495 Base-Backbone interact. energy: 0.630 local terms energy: -440.866495 where: bonds (distance) C4'-P energy: -79.596 bonds (distance) P-C4' energy: -78.499 flat angles C4'-P-C4' energy: -92.238 flat angles P-C4'-P energy: -62.745 tors. eta vs tors. theta energy: -127.788 Dist. restrs. and SS energy: 44.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1283.924937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.924937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.874239 (E_RNA) where: Base-Base interactions energy: -932.728 where: short stacking energy: -399.493 Base-Backbone interact. energy: -1.066 local terms energy: -392.079647 where: bonds (distance) C4'-P energy: -63.823 bonds (distance) P-C4' energy: -71.698 flat angles C4'-P-C4' energy: -82.096 flat angles P-C4'-P energy: -56.902 tors. eta vs tors. theta energy: -117.562 Dist. restrs. and SS energy: 41.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1236.449678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.449678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.694462 (E_RNA) where: Base-Base interactions energy: -865.764 where: short stacking energy: -360.878 Base-Backbone interact. energy: -0.903 local terms energy: -412.027718 where: bonds (distance) C4'-P energy: -73.708 bonds (distance) P-C4' energy: -81.986 flat angles C4'-P-C4' energy: -85.952 flat angles P-C4'-P energy: -58.479 tors. eta vs tors. theta energy: -111.902 Dist. restrs. and SS energy: 42.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1116.411516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.411516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.683890 (E_RNA) where: Base-Base interactions energy: -811.917 where: short stacking energy: -346.494 Base-Backbone interact. energy: -1.959 local terms energy: -348.807640 where: bonds (distance) C4'-P energy: -65.981 bonds (distance) P-C4' energy: -58.445 flat angles C4'-P-C4' energy: -69.212 flat angles P-C4'-P energy: -55.897 tors. eta vs tors. theta energy: -99.273 Dist. restrs. and SS energy: 46.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1021.834305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.834305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.621172 (E_RNA) where: Base-Base interactions energy: -711.250 where: short stacking energy: -280.828 Base-Backbone interact. energy: 2.155 local terms energy: -365.526348 where: bonds (distance) C4'-P energy: -71.028 bonds (distance) P-C4' energy: -75.768 flat angles C4'-P-C4' energy: -86.346 flat angles P-C4'-P energy: -45.131 tors. eta vs tors. theta energy: -87.254 Dist. restrs. and SS energy: 52.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1502.179737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.179737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.017726 (E_RNA) where: Base-Base interactions energy: -1029.239 where: short stacking energy: -456.964 Base-Backbone interact. energy: -1.288 local terms energy: -512.490196 where: bonds (distance) C4'-P energy: -99.035 bonds (distance) P-C4' energy: -90.314 flat angles C4'-P-C4' energy: -102.774 flat angles P-C4'-P energy: -77.583 tors. eta vs tors. theta energy: -142.784 Dist. restrs. and SS energy: 40.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1489.901665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.901665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.446961 (E_RNA) where: Base-Base interactions energy: -1037.980 where: short stacking energy: -453.947 Base-Backbone interact. energy: -2.097 local terms energy: -493.369560 where: bonds (distance) C4'-P energy: -102.147 bonds (distance) P-C4' energy: -92.236 flat angles C4'-P-C4' energy: -100.236 flat angles P-C4'-P energy: -65.284 tors. eta vs tors. theta energy: -133.465 Dist. restrs. and SS energy: 43.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1388.399475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.399475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.075984 (E_RNA) where: Base-Base interactions energy: -977.600 where: short stacking energy: -405.332 Base-Backbone interact. energy: -0.524 local terms energy: -456.951333 where: bonds (distance) C4'-P energy: -87.711 bonds (distance) P-C4' energy: -72.307 flat angles C4'-P-C4' energy: -103.736 flat angles P-C4'-P energy: -65.859 tors. eta vs tors. theta energy: -127.339 Dist. restrs. and SS energy: 46.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1369.701249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.701249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.362652 (E_RNA) where: Base-Base interactions energy: -959.369 where: short stacking energy: -414.306 Base-Backbone interact. energy: -1.754 local terms energy: -452.239336 where: bonds (distance) C4'-P energy: -81.500 bonds (distance) P-C4' energy: -86.333 flat angles C4'-P-C4' energy: -101.129 flat angles P-C4'-P energy: -55.505 tors. eta vs tors. theta energy: -127.772 Dist. restrs. and SS energy: 43.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1350.118615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.118615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.256436 (E_RNA) where: Base-Base interactions energy: -944.727 where: short stacking energy: -404.197 Base-Backbone interact. energy: 0.298 local terms energy: -449.827647 where: bonds (distance) C4'-P energy: -79.493 bonds (distance) P-C4' energy: -85.914 flat angles C4'-P-C4' energy: -95.597 flat angles P-C4'-P energy: -63.017 tors. eta vs tors. theta energy: -125.807 Dist. restrs. and SS energy: 44.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1317.184248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.184248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.442699 (E_RNA) where: Base-Base interactions energy: -934.502 where: short stacking energy: -399.384 Base-Backbone interact. energy: 0.695 local terms energy: -430.635672 where: bonds (distance) C4'-P energy: -74.200 bonds (distance) P-C4' energy: -82.782 flat angles C4'-P-C4' energy: -93.378 flat angles P-C4'-P energy: -55.656 tors. eta vs tors. theta energy: -124.620 Dist. restrs. and SS energy: 47.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1278.236347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.236347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.811633 (E_RNA) where: Base-Base interactions energy: -894.032 where: short stacking energy: -377.229 Base-Backbone interact. energy: 0.179 local terms energy: -427.958330 where: bonds (distance) C4'-P energy: -86.525 bonds (distance) P-C4' energy: -78.815 flat angles C4'-P-C4' energy: -83.097 flat angles P-C4'-P energy: -64.753 tors. eta vs tors. theta energy: -114.769 Dist. restrs. and SS energy: 43.575 (S_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: 169 Temperature: 1.250000 Total energy: -1247.990865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.990865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.289081 (E_RNA) where: Base-Base interactions energy: -882.093 where: short stacking energy: -350.055 Base-Backbone interact. energy: -1.871 local terms energy: -407.324801 where: bonds (distance) C4'-P energy: -66.101 bonds (distance) P-C4' energy: -75.605 flat angles C4'-P-C4' energy: -96.068 flat angles P-C4'-P energy: -54.603 tors. eta vs tors. theta energy: -114.948 Dist. restrs. and SS energy: 43.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1097.854278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.854278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.253611 (E_RNA) where: Base-Base interactions energy: -795.892 where: short stacking energy: -326.312 Base-Backbone interact. energy: -1.226 local terms energy: -343.136396 where: bonds (distance) C4'-P energy: -48.459 bonds (distance) P-C4' energy: -61.389 flat angles C4'-P-C4' energy: -78.110 flat angles P-C4'-P energy: -59.231 tors. eta vs tors. theta energy: -95.947 Dist. restrs. and SS energy: 42.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -996.288501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.288501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.545698 (E_RNA) where: Base-Base interactions energy: -725.418 where: short stacking energy: -297.019 Base-Backbone interact. energy: 5.273 local terms energy: -327.399920 where: bonds (distance) C4'-P energy: -55.964 bonds (distance) P-C4' energy: -65.818 flat angles C4'-P-C4' energy: -80.369 flat angles P-C4'-P energy: -45.125 tors. eta vs tors. theta energy: -80.124 Dist. restrs. and SS energy: 51.257 (S_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: 170 Temperature: 0.900000 Total energy: -1507.113111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.113111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.062882 (E_RNA) where: Base-Base interactions energy: -1061.505 where: short stacking energy: -461.836 Base-Backbone interact. energy: -1.721 local terms energy: -490.836876 where: bonds (distance) C4'-P energy: -94.535 bonds (distance) P-C4' energy: -82.644 flat angles C4'-P-C4' energy: -101.647 flat angles P-C4'-P energy: -67.306 tors. eta vs tors. theta energy: -144.705 Dist. restrs. and SS energy: 46.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1478.159887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.159887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.038576 (E_RNA) where: Base-Base interactions energy: -1033.684 where: short stacking energy: -429.084 Base-Backbone interact. energy: -1.677 local terms energy: -484.678203 where: bonds (distance) C4'-P energy: -91.111 bonds (distance) P-C4' energy: -97.004 flat angles C4'-P-C4' energy: -104.767 flat angles P-C4'-P energy: -63.335 tors. eta vs tors. theta energy: -128.462 Dist. restrs. and SS energy: 41.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1405.092877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.092877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.495679 (E_RNA) where: Base-Base interactions energy: -982.364 where: short stacking energy: -423.418 Base-Backbone interact. energy: -2.227 local terms energy: -461.905143 where: bonds (distance) C4'-P energy: -92.549 bonds (distance) P-C4' energy: -80.061 flat angles C4'-P-C4' energy: -90.948 flat angles P-C4'-P energy: -74.978 tors. eta vs tors. theta energy: -123.369 Dist. restrs. and SS energy: 41.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1382.477058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.477058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.918958 (E_RNA) where: Base-Base interactions energy: -981.493 where: short stacking energy: -421.781 Base-Backbone interact. energy: -1.005 local terms energy: -447.420488 where: bonds (distance) C4'-P energy: -77.267 bonds (distance) P-C4' energy: -73.773 flat angles C4'-P-C4' energy: -98.627 flat angles P-C4'-P energy: -64.305 tors. eta vs tors. theta energy: -133.450 Dist. restrs. and SS energy: 47.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1366.641980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.641980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.875945 (E_RNA) where: Base-Base interactions energy: -959.792 where: short stacking energy: -414.773 Base-Backbone interact. energy: 2.703 local terms energy: -455.787107 where: bonds (distance) C4'-P energy: -89.856 bonds (distance) P-C4' energy: -67.277 flat angles C4'-P-C4' energy: -104.609 flat angles P-C4'-P energy: -59.281 tors. eta vs tors. theta energy: -134.763 Dist. restrs. and SS energy: 46.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1303.695783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.695783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.026083 (E_RNA) where: Base-Base interactions energy: -929.632 where: short stacking energy: -384.246 Base-Backbone interact. energy: -1.003 local terms energy: -419.391284 where: bonds (distance) C4'-P energy: -78.668 bonds (distance) P-C4' energy: -78.720 flat angles C4'-P-C4' energy: -88.221 flat angles P-C4'-P energy: -59.784 tors. eta vs tors. theta energy: -114.000 Dist. restrs. and SS energy: 46.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1254.790651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.790651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.333450 (E_RNA) where: Base-Base interactions energy: -908.205 where: short stacking energy: -387.380 Base-Backbone interact. energy: -1.268 local terms energy: -384.861184 where: bonds (distance) C4'-P energy: -63.007 bonds (distance) P-C4' energy: -80.126 flat angles C4'-P-C4' energy: -79.146 flat angles P-C4'-P energy: -51.747 tors. eta vs tors. theta energy: -110.836 Dist. restrs. and SS energy: 39.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1244.623442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.623442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.819711 (E_RNA) where: Base-Base interactions energy: -889.931 where: short stacking energy: -369.922 Base-Backbone interact. energy: 0.831 local terms energy: -398.719763 where: bonds (distance) C4'-P energy: -79.175 bonds (distance) P-C4' energy: -79.794 flat angles C4'-P-C4' energy: -74.804 flat angles P-C4'-P energy: -59.646 tors. eta vs tors. theta energy: -105.301 Dist. restrs. and SS energy: 43.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1118.784557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.784557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.618528 (E_RNA) where: Base-Base interactions energy: -794.193 where: short stacking energy: -316.097 Base-Backbone interact. energy: 0.041 local terms energy: -365.466348 where: bonds (distance) C4'-P energy: -71.615 bonds (distance) P-C4' energy: -83.200 flat angles C4'-P-C4' energy: -84.379 flat angles P-C4'-P energy: -41.523 tors. eta vs tors. theta energy: -84.750 Dist. restrs. and SS energy: 40.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1033.868665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.868665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.590028 (E_RNA) where: Base-Base interactions energy: -758.246 where: short stacking energy: -287.402 Base-Backbone interact. energy: -0.918 local terms energy: -329.425596 where: bonds (distance) C4'-P energy: -69.529 bonds (distance) P-C4' energy: -65.858 flat angles C4'-P-C4' energy: -86.781 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -74.247 Dist. restrs. and SS energy: 54.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1489.138531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.138531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.841063 (E_RNA) where: Base-Base interactions energy: -1041.445 where: short stacking energy: -462.477 Base-Backbone interact. energy: -1.837 local terms energy: -493.559181 where: bonds (distance) C4'-P energy: -84.995 bonds (distance) P-C4' energy: -98.743 flat angles C4'-P-C4' energy: -97.882 flat angles P-C4'-P energy: -68.688 tors. eta vs tors. theta energy: -143.251 Dist. restrs. and SS energy: 47.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1462.753513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.753513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.921347 (E_RNA) where: Base-Base interactions energy: -1029.471 where: short stacking energy: -429.831 Base-Backbone interact. energy: -2.761 local terms energy: -471.688824 where: bonds (distance) C4'-P energy: -81.511 bonds (distance) P-C4' energy: -84.470 flat angles C4'-P-C4' energy: -95.182 flat angles P-C4'-P energy: -76.035 tors. eta vs tors. theta energy: -134.490 Dist. restrs. and SS energy: 41.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1428.682478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.682478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.036679 (E_RNA) where: Base-Base interactions energy: -998.210 where: short stacking energy: -414.132 Base-Backbone interact. energy: 2.391 local terms energy: -477.217086 where: bonds (distance) C4'-P energy: -98.318 bonds (distance) P-C4' energy: -84.056 flat angles C4'-P-C4' energy: -92.557 flat angles P-C4'-P energy: -73.452 tors. eta vs tors. theta energy: -128.833 Dist. restrs. and SS energy: 44.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1396.108466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.108466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.904127 (E_RNA) where: Base-Base interactions energy: -970.265 where: short stacking energy: -402.742 Base-Backbone interact. energy: -1.041 local terms energy: -463.597401 where: bonds (distance) C4'-P energy: -69.432 bonds (distance) P-C4' energy: -91.693 flat angles C4'-P-C4' energy: -104.013 flat angles P-C4'-P energy: -68.277 tors. eta vs tors. theta energy: -130.182 Dist. restrs. and SS energy: 38.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1383.116214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.116214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.293895 (E_RNA) where: Base-Base interactions energy: -946.674 where: short stacking energy: -418.298 Base-Backbone interact. energy: -0.721 local terms energy: -480.899433 where: bonds (distance) C4'-P energy: -98.367 bonds (distance) P-C4' energy: -81.437 flat angles C4'-P-C4' energy: -98.494 flat angles P-C4'-P energy: -72.413 tors. eta vs tors. theta energy: -130.188 Dist. restrs. and SS energy: 45.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1281.048466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.048466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.251434 (E_RNA) where: Base-Base interactions energy: -896.538 where: short stacking energy: -357.984 Base-Backbone interact. energy: -1.086 local terms energy: -422.627617 where: bonds (distance) C4'-P energy: -77.249 bonds (distance) P-C4' energy: -75.322 flat angles C4'-P-C4' energy: -96.825 flat angles P-C4'-P energy: -59.986 tors. eta vs tors. theta energy: -113.247 Dist. restrs. and SS energy: 39.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1233.877691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.877691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.921974 (E_RNA) where: Base-Base interactions energy: -871.017 where: short stacking energy: -362.515 Base-Backbone interact. energy: -1.866 local terms energy: -411.038320 where: bonds (distance) C4'-P energy: -84.687 bonds (distance) P-C4' energy: -77.304 flat angles C4'-P-C4' energy: -85.691 flat angles P-C4'-P energy: -53.644 tors. eta vs tors. theta energy: -109.713 Dist. restrs. and SS energy: 50.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1202.970948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.970948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.701428 (E_RNA) where: Base-Base interactions energy: -864.416 where: short stacking energy: -357.121 Base-Backbone interact. energy: -1.013 local terms energy: -383.272522 where: bonds (distance) C4'-P energy: -62.550 bonds (distance) P-C4' energy: -72.300 flat angles C4'-P-C4' energy: -87.945 flat angles P-C4'-P energy: -59.148 tors. eta vs tors. theta energy: -101.329 Dist. restrs. and SS energy: 45.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1080.438685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.438685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.605003 (E_RNA) where: Base-Base interactions energy: -771.252 where: short stacking energy: -332.469 Base-Backbone interact. energy: 1.634 local terms energy: -358.987244 where: bonds (distance) C4'-P energy: -66.984 bonds (distance) P-C4' energy: -66.718 flat angles C4'-P-C4' energy: -79.029 flat angles P-C4'-P energy: -49.397 tors. eta vs tors. theta energy: -96.859 Dist. restrs. and SS energy: 48.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1108.659519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.659519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.825534 (E_RNA) where: Base-Base interactions energy: -800.402 where: short stacking energy: -328.221 Base-Backbone interact. energy: -0.925 local terms energy: -362.498471 where: bonds (distance) C4'-P energy: -76.340 bonds (distance) P-C4' energy: -70.833 flat angles C4'-P-C4' energy: -75.665 flat angles P-C4'-P energy: -47.026 tors. eta vs tors. theta energy: -92.635 Dist. restrs. and SS energy: 55.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1495.882360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.882360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.183659 (E_RNA) where: Base-Base interactions energy: -1062.284 where: short stacking energy: -468.811 Base-Backbone interact. energy: -2.764 local terms energy: -480.135203 where: bonds (distance) C4'-P energy: -75.748 bonds (distance) P-C4' energy: -95.245 flat angles C4'-P-C4' energy: -101.597 flat angles P-C4'-P energy: -70.414 tors. eta vs tors. theta energy: -137.132 Dist. restrs. and SS energy: 49.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1475.198098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.198098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.772567 (E_RNA) where: Base-Base interactions energy: -1023.813 where: short stacking energy: -441.704 Base-Backbone interact. energy: -1.025 local terms energy: -493.935215 where: bonds (distance) C4'-P energy: -101.004 bonds (distance) P-C4' energy: -93.514 flat angles C4'-P-C4' energy: -98.258 flat angles P-C4'-P energy: -63.674 tors. eta vs tors. theta energy: -137.485 Dist. restrs. and SS energy: 43.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1421.843192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.843192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.787072 (E_RNA) where: Base-Base interactions energy: -995.653 where: short stacking energy: -418.589 Base-Backbone interact. energy: -2.065 local terms energy: -464.069721 where: bonds (distance) C4'-P energy: -98.720 bonds (distance) P-C4' energy: -83.932 flat angles C4'-P-C4' energy: -90.425 flat angles P-C4'-P energy: -64.950 tors. eta vs tors. theta energy: -126.042 Dist. restrs. and SS energy: 39.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1398.311688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.311688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.020647 (E_RNA) where: Base-Base interactions energy: -982.216 where: short stacking energy: -411.504 Base-Backbone interact. energy: -1.310 local terms energy: -463.495153 where: bonds (distance) C4'-P energy: -89.544 bonds (distance) P-C4' energy: -79.788 flat angles C4'-P-C4' energy: -96.023 flat angles P-C4'-P energy: -69.501 tors. eta vs tors. theta energy: -128.640 Dist. restrs. and SS energy: 48.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1344.042588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.042588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.722058 (E_RNA) where: Base-Base interactions energy: -928.838 where: short stacking energy: -399.499 Base-Backbone interact. energy: -1.828 local terms energy: -457.055843 where: bonds (distance) C4'-P energy: -86.628 bonds (distance) P-C4' energy: -82.170 flat angles C4'-P-C4' energy: -92.434 flat angles P-C4'-P energy: -68.215 tors. eta vs tors. theta energy: -127.609 Dist. restrs. and SS energy: 43.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1302.685580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.685580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.689781 (E_RNA) where: Base-Base interactions energy: -902.834 where: short stacking energy: -382.258 Base-Backbone interact. energy: -0.173 local terms energy: -440.683291 where: bonds (distance) C4'-P energy: -83.387 bonds (distance) P-C4' energy: -87.471 flat angles C4'-P-C4' energy: -97.519 flat angles P-C4'-P energy: -60.071 tors. eta vs tors. theta energy: -112.234 Dist. restrs. and SS energy: 41.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1244.542013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.542013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.979514 (E_RNA) where: Base-Base interactions energy: -882.283 where: short stacking energy: -359.006 Base-Backbone interact. energy: -2.823 local terms energy: -400.873270 where: bonds (distance) C4'-P energy: -74.407 bonds (distance) P-C4' energy: -73.644 flat angles C4'-P-C4' energy: -95.111 flat angles P-C4'-P energy: -47.637 tors. eta vs tors. theta energy: -110.074 Dist. restrs. and SS energy: 41.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1245.414922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.414922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.677647 (E_RNA) where: Base-Base interactions energy: -891.875 where: short stacking energy: -366.242 Base-Backbone interact. energy: -3.103 local terms energy: -398.699997 where: bonds (distance) C4'-P energy: -63.446 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -96.942 flat angles P-C4'-P energy: -58.830 tors. eta vs tors. theta energy: -115.068 Dist. restrs. and SS energy: 48.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1121.699234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.699234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.214185 (E_RNA) where: Base-Base interactions energy: -808.578 where: short stacking energy: -311.829 Base-Backbone interact. energy: -2.616 local terms energy: -360.019554 where: bonds (distance) C4'-P energy: -68.911 bonds (distance) P-C4' energy: -75.835 flat angles C4'-P-C4' energy: -70.178 flat angles P-C4'-P energy: -58.121 tors. eta vs tors. theta energy: -86.974 Dist. restrs. and SS energy: 49.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1114.868452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.868452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.011080 (E_RNA) where: Base-Base interactions energy: -780.321 where: short stacking energy: -313.928 Base-Backbone interact. energy: 1.520 local terms energy: -379.210292 where: bonds (distance) C4'-P energy: -72.595 bonds (distance) P-C4' energy: -77.338 flat angles C4'-P-C4' energy: -79.126 flat angles P-C4'-P energy: -47.532 tors. eta vs tors. theta energy: -102.620 Dist. restrs. and SS energy: 43.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1500.105761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.105761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.273028 (E_RNA) where: Base-Base interactions energy: -1054.141 where: short stacking energy: -447.961 Base-Backbone interact. energy: -0.560 local terms energy: -488.572604 where: bonds (distance) C4'-P energy: -95.478 bonds (distance) P-C4' energy: -92.413 flat angles C4'-P-C4' energy: -95.006 flat angles P-C4'-P energy: -71.599 tors. eta vs tors. theta energy: -134.077 Dist. restrs. and SS energy: 43.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1482.673717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.673717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.110011 (E_RNA) where: Base-Base interactions energy: -1036.461 where: short stacking energy: -434.998 Base-Backbone interact. energy: -1.560 local terms energy: -491.088941 where: bonds (distance) C4'-P energy: -103.937 bonds (distance) P-C4' energy: -82.904 flat angles C4'-P-C4' energy: -99.261 flat angles P-C4'-P energy: -66.883 tors. eta vs tors. theta energy: -138.103 Dist. restrs. and SS energy: 46.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1434.141197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.141197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.353123 (E_RNA) where: Base-Base interactions energy: -1024.753 where: short stacking energy: -428.741 Base-Backbone interact. energy: 0.887 local terms energy: -454.487177 where: bonds (distance) C4'-P energy: -72.704 bonds (distance) P-C4' energy: -74.286 flat angles C4'-P-C4' energy: -97.438 flat angles P-C4'-P energy: -69.989 tors. eta vs tors. theta energy: -140.070 Dist. restrs. and SS energy: 44.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1404.346129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.346129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.731691 (E_RNA) where: Base-Base interactions energy: -973.667 where: short stacking energy: -425.163 Base-Backbone interact. energy: 1.133 local terms energy: -476.197829 where: bonds (distance) C4'-P energy: -77.024 bonds (distance) P-C4' energy: -92.260 flat angles C4'-P-C4' energy: -91.863 flat angles P-C4'-P energy: -74.184 tors. eta vs tors. theta energy: -140.866 Dist. restrs. and SS energy: 44.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1369.192711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.192711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.846607 (E_RNA) where: Base-Base interactions energy: -986.131 where: short stacking energy: -415.906 Base-Backbone interact. energy: -1.359 local terms energy: -428.357406 where: bonds (distance) C4'-P energy: -79.397 bonds (distance) P-C4' energy: -82.627 flat angles C4'-P-C4' energy: -88.791 flat angles P-C4'-P energy: -49.259 tors. eta vs tors. theta energy: -128.283 Dist. restrs. and SS energy: 46.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1299.022287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.022287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.746119 (E_RNA) where: Base-Base interactions energy: -924.505 where: short stacking energy: -392.089 Base-Backbone interact. energy: -1.003 local terms energy: -417.238527 where: bonds (distance) C4'-P energy: -71.213 bonds (distance) P-C4' energy: -87.013 flat angles C4'-P-C4' energy: -84.635 flat angles P-C4'-P energy: -60.942 tors. eta vs tors. theta energy: -113.436 Dist. restrs. and SS energy: 43.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1262.574920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.574920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.744596 (E_RNA) where: Base-Base interactions energy: -892.806 where: short stacking energy: -380.956 Base-Backbone interact. energy: 1.757 local terms energy: -421.696082 where: bonds (distance) C4'-P energy: -79.470 bonds (distance) P-C4' energy: -79.765 flat angles C4'-P-C4' energy: -98.299 flat angles P-C4'-P energy: -53.348 tors. eta vs tors. theta energy: -110.815 Dist. restrs. and SS energy: 50.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1238.179900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.179900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.118972 (E_RNA) where: Base-Base interactions energy: -893.676 where: short stacking energy: -390.647 Base-Backbone interact. energy: 2.945 local terms energy: -389.388536 where: bonds (distance) C4'-P energy: -64.293 bonds (distance) P-C4' energy: -70.201 flat angles C4'-P-C4' energy: -73.756 flat angles P-C4'-P energy: -58.294 tors. eta vs tors. theta energy: -122.844 Dist. restrs. and SS energy: 41.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1145.268317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.268317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.419957 (E_RNA) where: Base-Base interactions energy: -822.313 where: short stacking energy: -344.695 Base-Backbone interact. energy: -1.754 local terms energy: -373.352133 where: bonds (distance) C4'-P energy: -65.203 bonds (distance) P-C4' energy: -77.539 flat angles C4'-P-C4' energy: -70.883 flat angles P-C4'-P energy: -47.298 tors. eta vs tors. theta energy: -112.430 Dist. restrs. and SS energy: 52.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1106.637040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.637040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.685268 (E_RNA) where: Base-Base interactions energy: -789.277 where: short stacking energy: -311.560 Base-Backbone interact. energy: -1.104 local terms energy: -363.303678 where: bonds (distance) C4'-P energy: -56.456 bonds (distance) P-C4' energy: -63.649 flat angles C4'-P-C4' energy: -87.784 flat angles P-C4'-P energy: -52.781 tors. eta vs tors. theta energy: -102.634 Dist. restrs. and SS energy: 47.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1520.273843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.273843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.596320 (E_RNA) where: Base-Base interactions energy: -1066.480 where: short stacking energy: -442.001 Base-Backbone interact. energy: 0.169 local terms energy: -500.284934 where: bonds (distance) C4'-P energy: -99.411 bonds (distance) P-C4' energy: -95.952 flat angles C4'-P-C4' energy: -94.893 flat angles P-C4'-P energy: -73.318 tors. eta vs tors. theta energy: -136.710 Dist. restrs. and SS energy: 46.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1472.565145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.565145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.271742 (E_RNA) where: Base-Base interactions energy: -1020.067 where: short stacking energy: -435.278 Base-Backbone interact. energy: -0.512 local terms energy: -495.692710 where: bonds (distance) C4'-P energy: -82.353 bonds (distance) P-C4' energy: -87.033 flat angles C4'-P-C4' energy: -111.661 flat angles P-C4'-P energy: -76.061 tors. eta vs tors. theta energy: -138.585 Dist. restrs. and SS energy: 43.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1421.090597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.090597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.271157 (E_RNA) where: Base-Base interactions energy: -991.955 where: short stacking energy: -413.432 Base-Backbone interact. energy: 0.846 local terms energy: -471.161917 where: bonds (distance) C4'-P energy: -76.372 bonds (distance) P-C4' energy: -84.881 flat angles C4'-P-C4' energy: -105.384 flat angles P-C4'-P energy: -69.115 tors. eta vs tors. theta energy: -135.410 Dist. restrs. and SS energy: 41.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1396.313180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.313180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.586318 (E_RNA) where: Base-Base interactions energy: -969.186 where: short stacking energy: -403.128 Base-Backbone interact. energy: -1.682 local terms energy: -470.717546 where: bonds (distance) C4'-P energy: -86.003 bonds (distance) P-C4' energy: -93.341 flat angles C4'-P-C4' energy: -88.356 flat angles P-C4'-P energy: -69.866 tors. eta vs tors. theta energy: -133.151 Dist. restrs. and SS energy: 45.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1351.086942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.086942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.372099 (E_RNA) where: Base-Base interactions energy: -954.057 where: short stacking energy: -388.864 Base-Backbone interact. energy: -1.731 local terms energy: -444.584591 where: bonds (distance) C4'-P energy: -80.427 bonds (distance) P-C4' energy: -82.746 flat angles C4'-P-C4' energy: -99.362 flat angles P-C4'-P energy: -64.609 tors. eta vs tors. theta energy: -117.440 Dist. restrs. and SS energy: 49.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1296.615357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.615357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.767252 (E_RNA) where: Base-Base interactions energy: -920.958 where: short stacking energy: -401.334 Base-Backbone interact. energy: -2.740 local terms energy: -422.069249 where: bonds (distance) C4'-P energy: -78.848 bonds (distance) P-C4' energy: -74.335 flat angles C4'-P-C4' energy: -90.404 flat angles P-C4'-P energy: -55.814 tors. eta vs tors. theta energy: -122.668 Dist. restrs. and SS energy: 49.152 (S_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: 174 Temperature: 1.200000 Total energy: -1248.772475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.772475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.400137 (E_RNA) where: Base-Base interactions energy: -899.793 where: short stacking energy: -364.316 Base-Backbone interact. energy: -1.884 local terms energy: -390.723491 where: bonds (distance) C4'-P energy: -84.114 bonds (distance) P-C4' energy: -61.086 flat angles C4'-P-C4' energy: -84.267 flat angles P-C4'-P energy: -49.530 tors. eta vs tors. theta energy: -111.726 Dist. restrs. and SS energy: 43.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1188.910298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.910298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.080843 (E_RNA) where: Base-Base interactions energy: -850.053 where: short stacking energy: -341.975 Base-Backbone interact. energy: -2.215 local terms energy: -384.812942 where: bonds (distance) C4'-P energy: -73.205 bonds (distance) P-C4' energy: -76.945 flat angles C4'-P-C4' energy: -86.812 flat angles P-C4'-P energy: -44.398 tors. eta vs tors. theta energy: -103.454 Dist. restrs. and SS energy: 48.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1160.736122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.736122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.864610 (E_RNA) where: Base-Base interactions energy: -835.783 where: short stacking energy: -353.583 Base-Backbone interact. energy: 0.623 local terms energy: -376.704927 where: bonds (distance) C4'-P energy: -64.980 bonds (distance) P-C4' energy: -70.053 flat angles C4'-P-C4' energy: -88.766 flat angles P-C4'-P energy: -50.528 tors. eta vs tors. theta energy: -102.378 Dist. restrs. and SS energy: 51.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1127.653423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.653423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.868470 (E_RNA) where: Base-Base interactions energy: -811.393 where: short stacking energy: -341.025 Base-Backbone interact. energy: -2.077 local terms energy: -353.398471 where: bonds (distance) C4'-P energy: -74.254 bonds (distance) P-C4' energy: -62.840 flat angles C4'-P-C4' energy: -60.190 flat angles P-C4'-P energy: -54.955 tors. eta vs tors. theta energy: -101.160 Dist. restrs. and SS energy: 39.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1526.168467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.168467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.564994 (E_RNA) where: Base-Base interactions energy: -1059.370 where: short stacking energy: -470.044 Base-Backbone interact. energy: -0.764 local terms energy: -509.430637 where: bonds (distance) C4'-P energy: -86.844 bonds (distance) P-C4' energy: -95.580 flat angles C4'-P-C4' energy: -105.903 flat angles P-C4'-P energy: -76.543 tors. eta vs tors. theta energy: -144.561 Dist. restrs. and SS energy: 43.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1469.322582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.322582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.563716 (E_RNA) where: Base-Base interactions energy: -1047.705 where: short stacking energy: -448.398 Base-Backbone interact. energy: -1.675 local terms energy: -466.183548 where: bonds (distance) C4'-P energy: -82.557 bonds (distance) P-C4' energy: -89.549 flat angles C4'-P-C4' energy: -94.924 flat angles P-C4'-P energy: -58.858 tors. eta vs tors. theta energy: -140.295 Dist. restrs. and SS energy: 46.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1416.617393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.617393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.636454 (E_RNA) where: Base-Base interactions energy: -1005.264 where: short stacking energy: -424.148 Base-Backbone interact. energy: -1.104 local terms energy: -454.269043 where: bonds (distance) C4'-P energy: -78.437 bonds (distance) P-C4' energy: -82.386 flat angles C4'-P-C4' energy: -100.235 flat angles P-C4'-P energy: -72.858 tors. eta vs tors. theta energy: -120.353 Dist. restrs. and SS energy: 44.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1387.519373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.519373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.834012 (E_RNA) where: Base-Base interactions energy: -969.460 where: short stacking energy: -408.733 Base-Backbone interact. energy: -1.118 local terms energy: -457.256318 where: bonds (distance) C4'-P energy: -88.869 bonds (distance) P-C4' energy: -88.976 flat angles C4'-P-C4' energy: -91.539 flat angles P-C4'-P energy: -65.713 tors. eta vs tors. theta energy: -122.159 Dist. restrs. and SS energy: 40.315 (S_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: 175 Temperature: 1.100000 Total energy: -1350.953675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.953675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.879901 (E_RNA) where: Base-Base interactions energy: -934.622 where: short stacking energy: -393.003 Base-Backbone interact. energy: -2.943 local terms energy: -457.314653 where: bonds (distance) C4'-P energy: -84.589 bonds (distance) P-C4' energy: -95.734 flat angles C4'-P-C4' energy: -95.741 flat angles P-C4'-P energy: -58.260 tors. eta vs tors. theta energy: -122.991 Dist. restrs. and SS energy: 43.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1300.597695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.597695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.054984 (E_RNA) where: Base-Base interactions energy: -907.862 where: short stacking energy: -366.588 Base-Backbone interact. energy: 0.007 local terms energy: -439.199564 where: bonds (distance) C4'-P energy: -84.631 bonds (distance) P-C4' energy: -91.953 flat angles C4'-P-C4' energy: -91.565 flat angles P-C4'-P energy: -59.118 tors. eta vs tors. theta energy: -111.933 Dist. restrs. and SS energy: 46.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1267.419956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.419956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.428021 (E_RNA) where: Base-Base interactions energy: -877.625 where: short stacking energy: -357.882 Base-Backbone interact. energy: 1.020 local terms energy: -430.823010 where: bonds (distance) C4'-P energy: -70.686 bonds (distance) P-C4' energy: -88.710 flat angles C4'-P-C4' energy: -92.685 flat angles P-C4'-P energy: -68.257 tors. eta vs tors. theta energy: -110.484 Dist. restrs. and SS energy: 40.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1234.830506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.830506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.744805 (E_RNA) where: Base-Base interactions energy: -853.505 where: short stacking energy: -351.347 Base-Backbone interact. energy: 0.356 local terms energy: -429.595694 where: bonds (distance) C4'-P energy: -68.551 bonds (distance) P-C4' energy: -93.571 flat angles C4'-P-C4' energy: -88.714 flat angles P-C4'-P energy: -70.140 tors. eta vs tors. theta energy: -108.620 Dist. restrs. and SS energy: 47.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1144.444224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.444224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.450523 (E_RNA) where: Base-Base interactions energy: -828.895 where: short stacking energy: -330.576 Base-Backbone interact. energy: 2.688 local terms energy: -362.243934 where: bonds (distance) C4'-P energy: -77.878 bonds (distance) P-C4' energy: -78.086 flat angles C4'-P-C4' energy: -79.444 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -88.982 Dist. restrs. and SS energy: 44.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1131.542450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.542450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.240263 (E_RNA) where: Base-Base interactions energy: -821.301 where: short stacking energy: -343.718 Base-Backbone interact. energy: -1.818 local terms energy: -351.120908 where: bonds (distance) C4'-P energy: -72.697 bonds (distance) P-C4' energy: -65.626 flat angles C4'-P-C4' energy: -65.053 flat angles P-C4'-P energy: -47.086 tors. eta vs tors. theta energy: -100.659 Dist. restrs. and SS energy: 42.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1514.012314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.012314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.598487 (E_RNA) where: Base-Base interactions energy: -1053.165 where: short stacking energy: -474.707 Base-Backbone interact. energy: -2.775 local terms energy: -498.658606 where: bonds (distance) C4'-P energy: -90.494 bonds (distance) P-C4' energy: -87.321 flat angles C4'-P-C4' energy: -103.410 flat angles P-C4'-P energy: -73.962 tors. eta vs tors. theta energy: -143.472 Dist. restrs. and SS energy: 40.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1479.042775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.042775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.424825 (E_RNA) where: Base-Base interactions energy: -1012.286 where: short stacking energy: -429.304 Base-Backbone interact. energy: -2.937 local terms energy: -506.202307 where: bonds (distance) C4'-P energy: -91.682 bonds (distance) P-C4' energy: -91.579 flat angles C4'-P-C4' energy: -104.234 flat angles P-C4'-P energy: -70.124 tors. eta vs tors. theta energy: -148.584 Dist. restrs. and SS energy: 42.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1415.493252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.493252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.505893 (E_RNA) where: Base-Base interactions energy: -1003.787 where: short stacking energy: -421.317 Base-Backbone interact. energy: -2.267 local terms energy: -451.452456 where: bonds (distance) C4'-P energy: -72.500 bonds (distance) P-C4' energy: -85.315 flat angles C4'-P-C4' energy: -102.174 flat angles P-C4'-P energy: -63.810 tors. eta vs tors. theta energy: -127.654 Dist. restrs. and SS energy: 42.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1371.152421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.152421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.996469 (E_RNA) where: Base-Base interactions energy: -967.853 where: short stacking energy: -400.174 Base-Backbone interact. energy: 0.033 local terms energy: -450.176138 where: bonds (distance) C4'-P energy: -76.953 bonds (distance) P-C4' energy: -88.078 flat angles C4'-P-C4' energy: -101.953 flat angles P-C4'-P energy: -56.160 tors. eta vs tors. theta energy: -127.031 Dist. restrs. and SS energy: 46.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1355.870394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.870394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.868581 (E_RNA) where: Base-Base interactions energy: -976.945 where: short stacking energy: -387.813 Base-Backbone interact. energy: -0.774 local terms energy: -420.150068 where: bonds (distance) C4'-P energy: -82.208 bonds (distance) P-C4' energy: -74.884 flat angles C4'-P-C4' energy: -91.924 flat angles P-C4'-P energy: -53.788 tors. eta vs tors. theta energy: -117.346 Dist. restrs. and SS energy: 41.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1339.545340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.545340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.156058 (E_RNA) where: Base-Base interactions energy: -948.819 where: short stacking energy: -391.448 Base-Backbone interact. energy: 2.873 local terms energy: -434.210189 where: bonds (distance) C4'-P energy: -72.038 bonds (distance) P-C4' energy: -62.756 flat angles C4'-P-C4' energy: -107.059 flat angles P-C4'-P energy: -68.982 tors. eta vs tors. theta energy: -123.376 Dist. restrs. and SS energy: 40.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1226.329661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.329661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.604560 (E_RNA) where: Base-Base interactions energy: -887.898 where: short stacking energy: -346.000 Base-Backbone interact. energy: -2.529 local terms energy: -389.177146 where: bonds (distance) C4'-P energy: -75.555 bonds (distance) P-C4' energy: -90.523 flat angles C4'-P-C4' energy: -70.692 flat angles P-C4'-P energy: -59.091 tors. eta vs tors. theta energy: -93.316 Dist. restrs. and SS energy: 53.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1235.705591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.705591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.500381 (E_RNA) where: Base-Base interactions energy: -882.860 where: short stacking energy: -362.646 Base-Backbone interact. energy: -0.826 local terms energy: -395.814506 where: bonds (distance) C4'-P energy: -68.660 bonds (distance) P-C4' energy: -69.673 flat angles C4'-P-C4' energy: -92.218 flat angles P-C4'-P energy: -57.487 tors. eta vs tors. theta energy: -107.777 Dist. restrs. and SS energy: 43.795 (S_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: 176 Temperature: 1.300000 Total energy: -1127.817557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.817557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.194563 (E_RNA) where: Base-Base interactions energy: -793.933 where: short stacking energy: -334.307 Base-Backbone interact. energy: -0.550 local terms energy: -380.711383 where: bonds (distance) C4'-P energy: -77.611 bonds (distance) P-C4' energy: -79.297 flat angles C4'-P-C4' energy: -75.673 flat angles P-C4'-P energy: -50.286 tors. eta vs tors. theta energy: -97.844 Dist. restrs. and SS energy: 47.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1085.000537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.000537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.656928 (E_RNA) where: Base-Base interactions energy: -760.458 where: short stacking energy: -300.463 Base-Backbone interact. energy: -2.450 local terms energy: -374.748906 where: bonds (distance) C4'-P energy: -73.884 bonds (distance) P-C4' energy: -79.180 flat angles C4'-P-C4' energy: -83.607 flat angles P-C4'-P energy: -43.089 tors. eta vs tors. theta energy: -94.989 Dist. restrs. and SS energy: 52.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1515.684658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.684658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.103652 (E_RNA) where: Base-Base interactions energy: -1061.842 where: short stacking energy: -469.355 Base-Backbone interact. energy: 0.227 local terms energy: -496.489138 where: bonds (distance) C4'-P energy: -77.058 bonds (distance) P-C4' energy: -92.334 flat angles C4'-P-C4' energy: -105.584 flat angles P-C4'-P energy: -75.420 tors. eta vs tors. theta energy: -146.093 Dist. restrs. and SS energy: 42.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1464.450624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.450624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.971505 (E_RNA) where: Base-Base interactions energy: -1022.227 where: short stacking energy: -451.538 Base-Backbone interact. energy: -3.406 local terms energy: -484.338177 where: bonds (distance) C4'-P energy: -90.279 bonds (distance) P-C4' energy: -89.678 flat angles C4'-P-C4' energy: -102.340 flat angles P-C4'-P energy: -61.958 tors. eta vs tors. theta energy: -140.084 Dist. restrs. and SS energy: 45.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1435.527028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.527028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.432547 (E_RNA) where: Base-Base interactions energy: -1011.074 where: short stacking energy: -420.734 Base-Backbone interact. energy: -1.865 local terms energy: -464.493266 where: bonds (distance) C4'-P energy: -83.322 bonds (distance) P-C4' energy: -83.726 flat angles C4'-P-C4' energy: -107.509 flat angles P-C4'-P energy: -56.506 tors. eta vs tors. theta energy: -133.429 Dist. restrs. and SS energy: 41.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1378.168748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.168748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.184067 (E_RNA) where: Base-Base interactions energy: -980.574 where: short stacking energy: -410.957 Base-Backbone interact. energy: -1.524 local terms energy: -443.086044 where: bonds (distance) C4'-P energy: -70.287 bonds (distance) P-C4' energy: -84.352 flat angles C4'-P-C4' energy: -91.607 flat angles P-C4'-P energy: -70.336 tors. eta vs tors. theta energy: -126.504 Dist. restrs. and SS energy: 47.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1372.577708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.577708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.859562 (E_RNA) where: Base-Base interactions energy: -960.073 where: short stacking energy: -398.421 Base-Backbone interact. energy: -1.741 local terms energy: -453.045103 where: bonds (distance) C4'-P energy: -84.894 bonds (distance) P-C4' energy: -92.572 flat angles C4'-P-C4' energy: -94.146 flat angles P-C4'-P energy: -62.661 tors. eta vs tors. theta energy: -118.772 Dist. restrs. and SS energy: 42.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1288.779600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.779600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.404226 (E_RNA) where: Base-Base interactions energy: -919.847 where: short stacking energy: -393.822 Base-Backbone interact. energy: -2.874 local terms energy: -411.682973 where: bonds (distance) C4'-P energy: -75.238 bonds (distance) P-C4' energy: -74.423 flat angles C4'-P-C4' energy: -82.243 flat angles P-C4'-P energy: -63.787 tors. eta vs tors. theta energy: -115.992 Dist. restrs. and SS energy: 45.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1194.010732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.010732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.782466 (E_RNA) where: Base-Base interactions energy: -854.110 where: short stacking energy: -338.760 Base-Backbone interact. energy: -1.178 local terms energy: -401.494617 where: bonds (distance) C4'-P energy: -75.543 bonds (distance) P-C4' energy: -81.114 flat angles C4'-P-C4' energy: -91.751 flat angles P-C4'-P energy: -60.979 tors. eta vs tors. theta energy: -92.107 Dist. restrs. and SS energy: 62.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1188.900388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.900388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.930425 (E_RNA) where: Base-Base interactions energy: -826.028 where: short stacking energy: -351.039 Base-Backbone interact. energy: -0.523 local terms energy: -401.378748 where: bonds (distance) C4'-P energy: -65.242 bonds (distance) P-C4' energy: -73.055 flat angles C4'-P-C4' energy: -93.019 flat angles P-C4'-P energy: -55.934 tors. eta vs tors. theta energy: -114.128 Dist. restrs. and SS energy: 39.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1153.275262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.275262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.928598 (E_RNA) where: Base-Base interactions energy: -839.938 where: short stacking energy: -347.893 Base-Backbone interact. energy: -3.145 local terms energy: -357.844985 where: bonds (distance) C4'-P energy: -72.925 bonds (distance) P-C4' energy: -68.166 flat angles C4'-P-C4' energy: -77.974 flat angles P-C4'-P energy: -40.311 tors. eta vs tors. theta energy: -98.469 Dist. restrs. and SS energy: 47.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1123.102887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.102887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.110742 (E_RNA) where: Base-Base interactions energy: -812.733 where: short stacking energy: -332.779 Base-Backbone interact. energy: 0.518 local terms energy: -361.895684 where: bonds (distance) C4'-P energy: -69.620 bonds (distance) P-C4' energy: -78.700 flat angles C4'-P-C4' energy: -81.316 flat angles P-C4'-P energy: -49.073 tors. eta vs tors. theta energy: -83.186 Dist. restrs. and SS energy: 51.008 (S_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: 178 Temperature: 0.900000 Total energy: -1516.545296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.545296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.184504 (E_RNA) where: Base-Base interactions energy: -1049.146 where: short stacking energy: -459.341 Base-Backbone interact. energy: -2.908 local terms energy: -509.130678 where: bonds (distance) C4'-P energy: -88.548 bonds (distance) P-C4' energy: -98.177 flat angles C4'-P-C4' energy: -104.934 flat angles P-C4'-P energy: -73.098 tors. eta vs tors. theta energy: -144.373 Dist. restrs. and SS energy: 44.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1494.922936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.922936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.232611 (E_RNA) where: Base-Base interactions energy: -1053.765 where: short stacking energy: -455.422 Base-Backbone interact. energy: -1.601 local terms energy: -485.866172 where: bonds (distance) C4'-P energy: -84.934 bonds (distance) P-C4' energy: -87.926 flat angles C4'-P-C4' energy: -101.708 flat angles P-C4'-P energy: -67.829 tors. eta vs tors. theta energy: -143.469 Dist. restrs. and SS energy: 46.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1415.612808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.612808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.403823 (E_RNA) where: Base-Base interactions energy: -994.246 where: short stacking energy: -428.916 Base-Backbone interact. energy: -1.620 local terms energy: -464.537749 where: bonds (distance) C4'-P energy: -90.030 bonds (distance) P-C4' energy: -85.432 flat angles C4'-P-C4' energy: -96.354 flat angles P-C4'-P energy: -65.086 tors. eta vs tors. theta energy: -127.636 Dist. restrs. and SS energy: 44.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1406.063859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.063859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.144603 (E_RNA) where: Base-Base interactions energy: -977.268 where: short stacking energy: -416.091 Base-Backbone interact. energy: -2.457 local terms energy: -469.419699 where: bonds (distance) C4'-P energy: -81.836 bonds (distance) P-C4' energy: -96.538 flat angles C4'-P-C4' energy: -93.541 flat angles P-C4'-P energy: -73.918 tors. eta vs tors. theta energy: -123.588 Dist. restrs. and SS energy: 43.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1314.224942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.224942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.270480 (E_RNA) where: Base-Base interactions energy: -927.654 where: short stacking energy: -378.487 Base-Backbone interact. energy: -0.705 local terms energy: -429.911270 where: bonds (distance) C4'-P energy: -92.471 bonds (distance) P-C4' energy: -86.492 flat angles C4'-P-C4' energy: -82.351 flat angles P-C4'-P energy: -55.418 tors. eta vs tors. theta energy: -113.179 Dist. restrs. and SS energy: 44.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1296.290220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.290220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.067940 (E_RNA) where: Base-Base interactions energy: -916.681 where: short stacking energy: -369.600 Base-Backbone interact. energy: 0.060 local terms energy: -420.446244 where: bonds (distance) C4'-P energy: -67.548 bonds (distance) P-C4' energy: -71.204 flat angles C4'-P-C4' energy: -97.890 flat angles P-C4'-P energy: -68.747 tors. eta vs tors. theta energy: -115.057 Dist. restrs. and SS energy: 40.778 (S_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: 178 Temperature: 1.200000 Total energy: -1206.334125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.334125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.676271 (E_RNA) where: Base-Base interactions energy: -866.819 where: short stacking energy: -361.433 Base-Backbone interact. energy: -0.983 local terms energy: -384.874363 where: bonds (distance) C4'-P energy: -75.895 bonds (distance) P-C4' energy: -74.439 flat angles C4'-P-C4' energy: -84.368 flat angles P-C4'-P energy: -56.047 tors. eta vs tors. theta energy: -94.126 Dist. restrs. and SS energy: 46.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1137.402968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.402968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.360458 (E_RNA) where: Base-Base interactions energy: -823.399 where: short stacking energy: -337.909 Base-Backbone interact. energy: 0.561 local terms energy: -364.523009 where: bonds (distance) C4'-P energy: -58.364 bonds (distance) P-C4' energy: -76.972 flat angles C4'-P-C4' energy: -86.102 flat angles P-C4'-P energy: -47.054 tors. eta vs tors. theta energy: -96.031 Dist. restrs. and SS energy: 49.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1132.412501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.412501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.087314 (E_RNA) where: Base-Base interactions energy: -808.374 where: short stacking energy: -329.361 Base-Backbone interact. energy: -1.522 local terms energy: -366.190962 where: bonds (distance) C4'-P energy: -64.891 bonds (distance) P-C4' energy: -76.928 flat angles C4'-P-C4' energy: -79.342 flat angles P-C4'-P energy: -57.340 tors. eta vs tors. theta energy: -87.689 Dist. restrs. and SS energy: 43.675 (S_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: 178 Temperature: 1.350000 Total energy: -1147.953283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.953283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.644863 (E_RNA) where: Base-Base interactions energy: -837.491 where: short stacking energy: -344.692 Base-Backbone interact. energy: -0.744 local terms energy: -361.410450 where: bonds (distance) C4'-P energy: -69.907 bonds (distance) P-C4' energy: -72.280 flat angles C4'-P-C4' energy: -71.761 flat angles P-C4'-P energy: -53.586 tors. eta vs tors. theta energy: -93.877 Dist. restrs. and SS energy: 51.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1505.051812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.051812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.731033 (E_RNA) where: Base-Base interactions energy: -1074.024 where: short stacking energy: -456.087 Base-Backbone interact. energy: -0.945 local terms energy: -477.762045 where: bonds (distance) C4'-P energy: -81.342 bonds (distance) P-C4' energy: -87.286 flat angles C4'-P-C4' energy: -96.708 flat angles P-C4'-P energy: -67.871 tors. eta vs tors. theta energy: -144.555 Dist. restrs. and SS energy: 47.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1485.321737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.321737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.455245 (E_RNA) where: Base-Base interactions energy: -1038.750 where: short stacking energy: -454.956 Base-Backbone interact. energy: -0.003 local terms energy: -492.701894 where: bonds (distance) C4'-P energy: -81.150 bonds (distance) P-C4' energy: -87.333 flat angles C4'-P-C4' energy: -111.213 flat angles P-C4'-P energy: -72.038 tors. eta vs tors. theta energy: -140.968 Dist. restrs. and SS energy: 46.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1426.280446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.280446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.750551 (E_RNA) where: Base-Base interactions energy: -985.908 where: short stacking energy: -414.745 Base-Backbone interact. energy: -1.090 local terms energy: -479.752849 where: bonds (distance) C4'-P energy: -85.643 bonds (distance) P-C4' energy: -92.011 flat angles C4'-P-C4' energy: -105.775 flat angles P-C4'-P energy: -67.821 tors. eta vs tors. theta energy: -128.502 Dist. restrs. and SS energy: 40.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1371.836075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.836075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.364630 (E_RNA) where: Base-Base interactions energy: -964.497 where: short stacking energy: -395.254 Base-Backbone interact. energy: -1.378 local terms energy: -444.489743 where: bonds (distance) C4'-P energy: -74.081 bonds (distance) P-C4' energy: -84.292 flat angles C4'-P-C4' energy: -100.644 flat angles P-C4'-P energy: -62.900 tors. eta vs tors. theta energy: -122.572 Dist. restrs. and SS energy: 38.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1344.949959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.949959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.984302 (E_RNA) where: Base-Base interactions energy: -962.118 where: short stacking energy: -399.014 Base-Backbone interact. energy: -0.474 local terms energy: -425.391669 where: bonds (distance) C4'-P energy: -68.211 bonds (distance) P-C4' energy: -82.272 flat angles C4'-P-C4' energy: -91.858 flat angles P-C4'-P energy: -64.329 tors. eta vs tors. theta energy: -118.721 Dist. restrs. and SS energy: 43.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1285.553074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.553074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.131884 (E_RNA) where: Base-Base interactions energy: -918.961 where: short stacking energy: -363.259 Base-Backbone interact. energy: -1.082 local terms energy: -410.088214 where: bonds (distance) C4'-P energy: -70.535 bonds (distance) P-C4' energy: -87.109 flat angles C4'-P-C4' energy: -91.462 flat angles P-C4'-P energy: -49.647 tors. eta vs tors. theta energy: -111.336 Dist. restrs. and SS energy: 44.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1233.073001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.073001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.594884 (E_RNA) where: Base-Base interactions energy: -871.357 where: short stacking energy: -372.910 Base-Backbone interact. energy: -1.757 local terms energy: -406.481396 where: bonds (distance) C4'-P energy: -66.115 bonds (distance) P-C4' energy: -81.837 flat angles C4'-P-C4' energy: -89.608 flat angles P-C4'-P energy: -56.310 tors. eta vs tors. theta energy: -112.611 Dist. restrs. and SS energy: 46.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1154.909897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.909897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.364604 (E_RNA) where: Base-Base interactions energy: -827.043 where: short stacking energy: -350.681 Base-Backbone interact. energy: -1.596 local terms energy: -379.726015 where: bonds (distance) C4'-P energy: -72.661 bonds (distance) P-C4' energy: -81.442 flat angles C4'-P-C4' energy: -65.412 flat angles P-C4'-P energy: -62.401 tors. eta vs tors. theta energy: -97.809 Dist. restrs. and SS energy: 53.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1118.837641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.837641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.571725 (E_RNA) where: Base-Base interactions energy: -775.432 where: short stacking energy: -324.252 Base-Backbone interact. energy: -0.943 local terms energy: -384.196081 where: bonds (distance) C4'-P energy: -82.483 bonds (distance) P-C4' energy: -71.374 flat angles C4'-P-C4' energy: -83.475 flat angles P-C4'-P energy: -50.655 tors. eta vs tors. theta energy: -96.210 Dist. restrs. and SS energy: 41.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1173.244873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.244873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.429947 (E_RNA) where: Base-Base interactions energy: -860.105 where: short stacking energy: -349.567 Base-Backbone interact. energy: 5.456 local terms energy: -359.780203 where: bonds (distance) C4'-P energy: -66.843 bonds (distance) P-C4' energy: -77.117 flat angles C4'-P-C4' energy: -77.482 flat angles P-C4'-P energy: -40.915 tors. eta vs tors. theta energy: -97.424 Dist. restrs. and SS energy: 41.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1520.784263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.784263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.596989 (E_RNA) where: Base-Base interactions energy: -1045.598 where: short stacking energy: -454.920 Base-Backbone interact. energy: -2.063 local terms energy: -517.935834 where: bonds (distance) C4'-P energy: -91.705 bonds (distance) P-C4' energy: -94.833 flat angles C4'-P-C4' energy: -101.052 flat angles P-C4'-P energy: -78.559 tors. eta vs tors. theta energy: -151.787 Dist. restrs. and SS energy: 44.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1471.043420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.043420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.270089 (E_RNA) where: Base-Base interactions energy: -1034.128 where: short stacking energy: -443.996 Base-Backbone interact. energy: -0.146 local terms energy: -482.996058 where: bonds (distance) C4'-P energy: -84.598 bonds (distance) P-C4' energy: -88.849 flat angles C4'-P-C4' energy: -105.904 flat angles P-C4'-P energy: -68.203 tors. eta vs tors. theta energy: -135.442 Dist. restrs. and SS energy: 46.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1439.177820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.177820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.535049 (E_RNA) where: Base-Base interactions energy: -1011.304 where: short stacking energy: -436.082 Base-Backbone interact. energy: 0.107 local terms energy: -471.338324 where: bonds (distance) C4'-P energy: -76.126 bonds (distance) P-C4' energy: -87.543 flat angles C4'-P-C4' energy: -97.680 flat angles P-C4'-P energy: -75.451 tors. eta vs tors. theta energy: -134.538 Dist. restrs. and SS energy: 43.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1344.124534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.124534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.696659 (E_RNA) where: Base-Base interactions energy: -939.897 where: short stacking energy: -389.036 Base-Backbone interact. energy: -0.950 local terms energy: -449.850036 where: bonds (distance) C4'-P energy: -84.539 bonds (distance) P-C4' energy: -81.221 flat angles C4'-P-C4' energy: -96.986 flat angles P-C4'-P energy: -67.735 tors. eta vs tors. theta energy: -119.369 Dist. restrs. and SS energy: 46.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1358.637325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.637325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.245530 (E_RNA) where: Base-Base interactions energy: -960.876 where: short stacking energy: -417.111 Base-Backbone interact. energy: -1.411 local terms energy: -437.959039 where: bonds (distance) C4'-P energy: -81.100 bonds (distance) P-C4' energy: -75.557 flat angles C4'-P-C4' energy: -83.917 flat angles P-C4'-P energy: -67.191 tors. eta vs tors. theta energy: -130.194 Dist. restrs. and SS energy: 41.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1289.030771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.030771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.626144 (E_RNA) where: Base-Base interactions energy: -897.193 where: short stacking energy: -375.106 Base-Backbone interact. energy: -1.375 local terms energy: -439.057865 where: bonds (distance) C4'-P energy: -75.411 bonds (distance) P-C4' energy: -93.721 flat angles C4'-P-C4' energy: -94.510 flat angles P-C4'-P energy: -67.413 tors. eta vs tors. theta energy: -108.003 Dist. restrs. and SS energy: 48.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1244.488269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.488269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.526059 (E_RNA) where: Base-Base interactions energy: -878.215 where: short stacking energy: -366.809 Base-Backbone interact. energy: 2.041 local terms energy: -411.352292 where: bonds (distance) C4'-P energy: -70.282 bonds (distance) P-C4' energy: -80.476 flat angles C4'-P-C4' energy: -92.409 flat angles P-C4'-P energy: -52.846 tors. eta vs tors. theta energy: -115.339 Dist. restrs. and SS energy: 43.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1170.182645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.182645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.691375 (E_RNA) where: Base-Base interactions energy: -812.677 where: short stacking energy: -325.484 Base-Backbone interact. energy: -2.864 local terms energy: -400.149966 where: bonds (distance) C4'-P energy: -84.186 bonds (distance) P-C4' energy: -75.987 flat angles C4'-P-C4' energy: -78.328 flat angles P-C4'-P energy: -60.495 tors. eta vs tors. theta energy: -101.153 Dist. restrs. and SS energy: 45.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1165.869178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.869178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.111978 (E_RNA) where: Base-Base interactions energy: -818.948 where: short stacking energy: -344.033 Base-Backbone interact. energy: -1.880 local terms energy: -389.283362 where: bonds (distance) C4'-P energy: -66.552 bonds (distance) P-C4' energy: -74.964 flat angles C4'-P-C4' energy: -91.334 flat angles P-C4'-P energy: -58.857 tors. eta vs tors. theta energy: -97.577 Dist. restrs. and SS energy: 44.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1093.473290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.473290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.504043 (E_RNA) where: Base-Base interactions energy: -783.830 where: short stacking energy: -329.638 Base-Backbone interact. energy: 0.754 local terms energy: -364.428003 where: bonds (distance) C4'-P energy: -86.728 bonds (distance) P-C4' energy: -71.789 flat angles C4'-P-C4' energy: -71.081 flat angles P-C4'-P energy: -44.693 tors. eta vs tors. theta energy: -90.137 Dist. restrs. and SS energy: 54.031 (S_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: 181 Temperature: 0.900000 Total energy: -1491.841917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.841917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.097913 (E_RNA) where: Base-Base interactions energy: -1043.608 where: short stacking energy: -447.122 Base-Backbone interact. energy: -1.376 local terms energy: -491.113399 where: bonds (distance) C4'-P energy: -88.837 bonds (distance) P-C4' energy: -92.244 flat angles C4'-P-C4' energy: -102.932 flat angles P-C4'-P energy: -68.575 tors. eta vs tors. theta energy: -138.526 Dist. restrs. and SS energy: 44.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1460.877976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.877976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.425696 (E_RNA) where: Base-Base interactions energy: -1016.285 where: short stacking energy: -436.046 Base-Backbone interact. energy: -0.053 local terms energy: -487.088332 where: bonds (distance) C4'-P energy: -83.814 bonds (distance) P-C4' energy: -90.227 flat angles C4'-P-C4' energy: -99.941 flat angles P-C4'-P energy: -80.361 tors. eta vs tors. theta energy: -132.745 Dist. restrs. and SS energy: 42.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1433.933584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.933584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.843442 (E_RNA) where: Base-Base interactions energy: -1003.546 where: short stacking energy: -442.541 Base-Backbone interact. energy: -1.059 local terms energy: -473.239018 where: bonds (distance) C4'-P energy: -90.485 bonds (distance) P-C4' energy: -76.547 flat angles C4'-P-C4' energy: -98.876 flat angles P-C4'-P energy: -69.635 tors. eta vs tors. theta energy: -137.697 Dist. restrs. and SS energy: 43.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1395.908966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.908966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.469372 (E_RNA) where: Base-Base interactions energy: -968.423 where: short stacking energy: -414.478 Base-Backbone interact. energy: -0.588 local terms energy: -473.457995 where: bonds (distance) C4'-P energy: -81.317 bonds (distance) P-C4' energy: -83.351 flat angles C4'-P-C4' energy: -105.561 flat angles P-C4'-P energy: -65.280 tors. eta vs tors. theta energy: -137.949 Dist. restrs. and SS energy: 46.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1348.535437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.535437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.795602 (E_RNA) where: Base-Base interactions energy: -938.684 where: short stacking energy: -412.417 Base-Backbone interact. energy: 0.175 local terms energy: -453.286278 where: bonds (distance) C4'-P energy: -77.195 bonds (distance) P-C4' energy: -90.143 flat angles C4'-P-C4' energy: -99.477 flat angles P-C4'-P energy: -63.686 tors. eta vs tors. theta energy: -122.785 Dist. restrs. and SS energy: 43.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1325.377451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.377451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.443722 (E_RNA) where: Base-Base interactions energy: -946.445 where: short stacking energy: -410.234 Base-Backbone interact. energy: 1.980 local terms energy: -432.978514 where: bonds (distance) C4'-P energy: -63.373 bonds (distance) P-C4' energy: -81.318 flat angles C4'-P-C4' energy: -96.696 flat angles P-C4'-P energy: -65.008 tors. eta vs tors. theta energy: -126.583 Dist. restrs. and SS energy: 52.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1203.302263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.302263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.889573 (E_RNA) where: Base-Base interactions energy: -837.896 where: short stacking energy: -358.602 Base-Backbone interact. energy: -1.028 local terms energy: -408.965283 where: bonds (distance) C4'-P energy: -71.521 bonds (distance) P-C4' energy: -83.070 flat angles C4'-P-C4' energy: -88.149 flat angles P-C4'-P energy: -63.805 tors. eta vs tors. theta energy: -102.421 Dist. restrs. and SS energy: 44.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1228.168840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.168840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.788491 (E_RNA) where: Base-Base interactions energy: -879.596 where: short stacking energy: -372.371 Base-Backbone interact. energy: -1.606 local terms energy: -388.587210 where: bonds (distance) C4'-P energy: -76.550 bonds (distance) P-C4' energy: -66.178 flat angles C4'-P-C4' energy: -86.916 flat angles P-C4'-P energy: -49.623 tors. eta vs tors. theta energy: -109.321 Dist. restrs. and SS energy: 41.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1145.130019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.130019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.335876 (E_RNA) where: Base-Base interactions energy: -823.874 where: short stacking energy: -341.715 Base-Backbone interact. energy: -0.208 local terms energy: -379.253847 where: bonds (distance) C4'-P energy: -64.041 bonds (distance) P-C4' energy: -69.153 flat angles C4'-P-C4' energy: -85.207 flat angles P-C4'-P energy: -62.589 tors. eta vs tors. theta energy: -98.263 Dist. restrs. and SS energy: 58.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1128.706155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.706155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.744834 (E_RNA) where: Base-Base interactions energy: -822.201 where: short stacking energy: -323.930 Base-Backbone interact. energy: 4.401 local terms energy: -353.944852 where: bonds (distance) C4'-P energy: -72.557 bonds (distance) P-C4' energy: -67.524 flat angles C4'-P-C4' energy: -79.309 flat angles P-C4'-P energy: -44.932 tors. eta vs tors. theta energy: -89.623 Dist. restrs. and SS energy: 43.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1492.673464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.673464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.280997 (E_RNA) where: Base-Base interactions energy: -1011.517 where: short stacking energy: -433.472 Base-Backbone interact. energy: 0.545 local terms energy: -520.308907 where: bonds (distance) C4'-P energy: -102.027 bonds (distance) P-C4' energy: -95.161 flat angles C4'-P-C4' energy: -107.100 flat angles P-C4'-P energy: -78.167 tors. eta vs tors. theta energy: -137.853 Dist. restrs. and SS energy: 38.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1459.563336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.563336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.917026 (E_RNA) where: Base-Base interactions energy: -1006.804 where: short stacking energy: -435.940 Base-Backbone interact. energy: -1.242 local terms energy: -490.871065 where: bonds (distance) C4'-P energy: -90.074 bonds (distance) P-C4' energy: -94.236 flat angles C4'-P-C4' energy: -96.132 flat angles P-C4'-P energy: -72.848 tors. eta vs tors. theta energy: -137.581 Dist. restrs. and SS energy: 39.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1444.516397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.516397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.033598 (E_RNA) where: Base-Base interactions energy: -1022.771 where: short stacking energy: -445.863 Base-Backbone interact. energy: -1.170 local terms energy: -465.092895 where: bonds (distance) C4'-P energy: -75.412 bonds (distance) P-C4' energy: -86.245 flat angles C4'-P-C4' energy: -100.189 flat angles P-C4'-P energy: -72.625 tors. eta vs tors. theta energy: -130.622 Dist. restrs. and SS energy: 44.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1409.249815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.249815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.761836 (E_RNA) where: Base-Base interactions energy: -985.312 where: short stacking energy: -431.045 Base-Backbone interact. energy: 1.567 local terms energy: -468.017473 where: bonds (distance) C4'-P energy: -82.379 bonds (distance) P-C4' energy: -83.684 flat angles C4'-P-C4' energy: -104.266 flat angles P-C4'-P energy: -63.654 tors. eta vs tors. theta energy: -134.034 Dist. restrs. and SS energy: 42.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1350.542964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.542964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.345976 (E_RNA) where: Base-Base interactions energy: -948.960 where: short stacking energy: -405.654 Base-Backbone interact. energy: 1.330 local terms energy: -445.715610 where: bonds (distance) C4'-P energy: -75.446 bonds (distance) P-C4' energy: -97.242 flat angles C4'-P-C4' energy: -88.531 flat angles P-C4'-P energy: -58.449 tors. eta vs tors. theta energy: -126.047 Dist. restrs. and SS energy: 42.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1309.114186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.114186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.627264 (E_RNA) where: Base-Base interactions energy: -913.870 where: short stacking energy: -380.710 Base-Backbone interact. energy: 2.565 local terms energy: -439.321995 where: bonds (distance) C4'-P energy: -79.481 bonds (distance) P-C4' energy: -97.513 flat angles C4'-P-C4' energy: -93.788 flat angles P-C4'-P energy: -54.995 tors. eta vs tors. theta energy: -113.545 Dist. restrs. and SS energy: 41.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1283.348011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.348011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.460050 (E_RNA) where: Base-Base interactions energy: -919.666 where: short stacking energy: -388.805 Base-Backbone interact. energy: -2.968 local terms energy: -402.825875 where: bonds (distance) C4'-P energy: -76.185 bonds (distance) P-C4' energy: -66.426 flat angles C4'-P-C4' energy: -91.946 flat angles P-C4'-P energy: -58.438 tors. eta vs tors. theta energy: -109.830 Dist. restrs. and SS energy: 42.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1192.797787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.797787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.980820 (E_RNA) where: Base-Base interactions energy: -836.077 where: short stacking energy: -362.367 Base-Backbone interact. energy: 0.717 local terms energy: -401.621571 where: bonds (distance) C4'-P energy: -74.403 bonds (distance) P-C4' energy: -62.649 flat angles C4'-P-C4' energy: -86.297 flat angles P-C4'-P energy: -68.400 tors. eta vs tors. theta energy: -109.872 Dist. restrs. and SS energy: 44.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1108.805887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.805887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.142571 (E_RNA) where: Base-Base interactions energy: -761.487 where: short stacking energy: -310.735 Base-Backbone interact. energy: -1.419 local terms energy: -399.236420 where: bonds (distance) C4'-P energy: -71.706 bonds (distance) P-C4' energy: -86.272 flat angles C4'-P-C4' energy: -80.589 flat angles P-C4'-P energy: -64.268 tors. eta vs tors. theta energy: -96.401 Dist. restrs. and SS energy: 53.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1047.723577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.723577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.539369 (E_RNA) where: Base-Base interactions energy: -764.717 where: short stacking energy: -305.879 Base-Backbone interact. energy: 0.321 local terms energy: -327.143422 where: bonds (distance) C4'-P energy: -74.536 bonds (distance) P-C4' energy: -67.451 flat angles C4'-P-C4' energy: -65.787 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -80.089 Dist. restrs. and SS energy: 43.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1494.653084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.653084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.595444 (E_RNA) where: Base-Base interactions energy: -1040.956 where: short stacking energy: -463.643 Base-Backbone interact. energy: -1.989 local terms energy: -495.650215 where: bonds (distance) C4'-P energy: -94.966 bonds (distance) P-C4' energy: -84.817 flat angles C4'-P-C4' energy: -102.236 flat angles P-C4'-P energy: -73.626 tors. eta vs tors. theta energy: -140.005 Dist. restrs. and SS energy: 43.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1475.211610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.211610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.846066 (E_RNA) where: Base-Base interactions energy: -1024.327 where: short stacking energy: -451.669 Base-Backbone interact. energy: -1.634 local terms energy: -494.885498 where: bonds (distance) C4'-P energy: -93.374 bonds (distance) P-C4' energy: -85.377 flat angles C4'-P-C4' energy: -102.332 flat angles P-C4'-P energy: -71.575 tors. eta vs tors. theta energy: -142.228 Dist. restrs. and SS energy: 45.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1416.428900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.428900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.709740 (E_RNA) where: Base-Base interactions energy: -1001.308 where: short stacking energy: -431.793 Base-Backbone interact. energy: -1.831 local terms energy: -455.570443 where: bonds (distance) C4'-P energy: -82.083 bonds (distance) P-C4' energy: -70.198 flat angles C4'-P-C4' energy: -95.760 flat angles P-C4'-P energy: -74.129 tors. eta vs tors. theta energy: -133.402 Dist. restrs. and SS energy: 42.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1410.026341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.026341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.805662 (E_RNA) where: Base-Base interactions energy: -994.064 where: short stacking energy: -424.037 Base-Backbone interact. energy: -0.757 local terms energy: -461.984519 where: bonds (distance) C4'-P energy: -82.517 bonds (distance) P-C4' energy: -80.550 flat angles C4'-P-C4' energy: -101.278 flat angles P-C4'-P energy: -63.412 tors. eta vs tors. theta energy: -134.228 Dist. restrs. and SS energy: 46.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1348.865162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.865162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.720317 (E_RNA) where: Base-Base interactions energy: -944.520 where: short stacking energy: -400.172 Base-Backbone interact. energy: 0.454 local terms energy: -448.654436 where: bonds (distance) C4'-P energy: -74.948 bonds (distance) P-C4' energy: -95.276 flat angles C4'-P-C4' energy: -93.214 flat angles P-C4'-P energy: -65.554 tors. eta vs tors. theta energy: -119.663 Dist. restrs. and SS energy: 43.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1322.053081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.053081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.276088 (E_RNA) where: Base-Base interactions energy: -919.016 where: short stacking energy: -397.664 Base-Backbone interact. energy: -1.631 local terms energy: -441.628644 where: bonds (distance) C4'-P energy: -73.044 bonds (distance) P-C4' energy: -90.415 flat angles C4'-P-C4' energy: -87.636 flat angles P-C4'-P energy: -59.764 tors. eta vs tors. theta energy: -130.770 Dist. restrs. and SS energy: 40.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1290.391693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.391693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.968924 (E_RNA) where: Base-Base interactions energy: -914.510 where: short stacking energy: -382.307 Base-Backbone interact. energy: 0.899 local terms energy: -420.358612 where: bonds (distance) C4'-P energy: -87.784 bonds (distance) P-C4' energy: -79.847 flat angles C4'-P-C4' energy: -88.020 flat angles P-C4'-P energy: -63.196 tors. eta vs tors. theta energy: -101.512 Dist. restrs. and SS energy: 43.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1152.203536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.203536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.286403 (E_RNA) where: Base-Base interactions energy: -818.689 where: short stacking energy: -328.337 Base-Backbone interact. energy: -0.655 local terms energy: -381.942653 where: bonds (distance) C4'-P energy: -76.225 bonds (distance) P-C4' energy: -76.562 flat angles C4'-P-C4' energy: -79.281 flat angles P-C4'-P energy: -55.427 tors. eta vs tors. theta energy: -94.449 Dist. restrs. and SS energy: 49.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1076.220276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.220276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.074745 (E_RNA) where: Base-Base interactions energy: -783.913 where: short stacking energy: -330.592 Base-Backbone interact. energy: 1.015 local terms energy: -346.177093 where: bonds (distance) C4'-P energy: -72.808 bonds (distance) P-C4' energy: -69.065 flat angles C4'-P-C4' energy: -83.925 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -88.501 Dist. restrs. and SS energy: 52.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1091.997684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.997684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.987302 (E_RNA) where: Base-Base interactions energy: -772.292 where: short stacking energy: -317.584 Base-Backbone interact. energy: -0.803 local terms energy: -366.892249 where: bonds (distance) C4'-P energy: -59.536 bonds (distance) P-C4' energy: -80.141 flat angles C4'-P-C4' energy: -69.968 flat angles P-C4'-P energy: -58.848 tors. eta vs tors. theta energy: -98.400 Dist. restrs. and SS energy: 47.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1504.074408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.074408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.247688 (E_RNA) where: Base-Base interactions energy: -1063.426 where: short stacking energy: -447.568 Base-Backbone interact. energy: -1.948 local terms energy: -489.873952 where: bonds (distance) C4'-P energy: -90.308 bonds (distance) P-C4' energy: -97.668 flat angles C4'-P-C4' energy: -90.171 flat angles P-C4'-P energy: -73.140 tors. eta vs tors. theta energy: -138.586 Dist. restrs. and SS energy: 51.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1464.123412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.123412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.592218 (E_RNA) where: Base-Base interactions energy: -1009.896 where: short stacking energy: -446.669 Base-Backbone interact. energy: -0.392 local terms energy: -499.304615 where: bonds (distance) C4'-P energy: -91.950 bonds (distance) P-C4' energy: -80.735 flat angles C4'-P-C4' energy: -112.470 flat angles P-C4'-P energy: -74.560 tors. eta vs tors. theta energy: -139.589 Dist. restrs. and SS energy: 45.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1409.645682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.645682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.614114 (E_RNA) where: Base-Base interactions energy: -988.318 where: short stacking energy: -419.222 Base-Backbone interact. energy: -1.249 local terms energy: -465.047349 where: bonds (distance) C4'-P energy: -76.989 bonds (distance) P-C4' energy: -94.321 flat angles C4'-P-C4' energy: -96.952 flat angles P-C4'-P energy: -67.843 tors. eta vs tors. theta energy: -128.942 Dist. restrs. and SS energy: 44.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1375.563649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.563649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.332149 (E_RNA) where: Base-Base interactions energy: -950.022 where: short stacking energy: -415.403 Base-Backbone interact. energy: -1.372 local terms energy: -462.938179 where: bonds (distance) C4'-P energy: -92.142 bonds (distance) P-C4' energy: -84.632 flat angles C4'-P-C4' energy: -105.683 flat angles P-C4'-P energy: -59.503 tors. eta vs tors. theta energy: -120.978 Dist. restrs. and SS energy: 38.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1377.391693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.391693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.839733 (E_RNA) where: Base-Base interactions energy: -976.988 where: short stacking energy: -406.013 Base-Backbone interact. energy: 0.086 local terms energy: -447.937951 where: bonds (distance) C4'-P energy: -87.022 bonds (distance) P-C4' energy: -87.425 flat angles C4'-P-C4' energy: -90.739 flat angles P-C4'-P energy: -56.345 tors. eta vs tors. theta energy: -126.406 Dist. restrs. and SS energy: 47.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1298.222168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.222168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.998793 (E_RNA) where: Base-Base interactions energy: -924.030 where: short stacking energy: -378.859 Base-Backbone interact. energy: 3.038 local terms energy: -419.007148 where: bonds (distance) C4'-P energy: -79.184 bonds (distance) P-C4' energy: -86.900 flat angles C4'-P-C4' energy: -90.190 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -125.216 Dist. restrs. and SS energy: 41.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1248.710908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.710908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.304334 (E_RNA) where: Base-Base interactions energy: -868.487 where: short stacking energy: -364.148 Base-Backbone interact. energy: -2.217 local terms energy: -419.599857 where: bonds (distance) C4'-P energy: -79.966 bonds (distance) P-C4' energy: -84.444 flat angles C4'-P-C4' energy: -90.555 flat angles P-C4'-P energy: -51.741 tors. eta vs tors. theta energy: -112.894 Dist. restrs. and SS energy: 41.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1190.325070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.325070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.450478 (E_RNA) where: Base-Base interactions energy: -840.411 where: short stacking energy: -346.454 Base-Backbone interact. energy: 1.278 local terms energy: -395.317370 where: bonds (distance) C4'-P energy: -77.422 bonds (distance) P-C4' energy: -75.318 flat angles C4'-P-C4' energy: -80.048 flat angles P-C4'-P energy: -60.916 tors. eta vs tors. theta energy: -101.613 Dist. restrs. and SS energy: 44.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1144.533093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.533093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.431393 (E_RNA) where: Base-Base interactions energy: -823.557 where: short stacking energy: -325.679 Base-Backbone interact. energy: 0.618 local terms energy: -372.492427 where: bonds (distance) C4'-P energy: -71.297 bonds (distance) P-C4' energy: -63.641 flat angles C4'-P-C4' energy: -78.622 flat angles P-C4'-P energy: -63.321 tors. eta vs tors. theta energy: -95.611 Dist. restrs. and SS energy: 50.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1040.959837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.959837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.946062 (E_RNA) where: Base-Base interactions energy: -749.456 where: short stacking energy: -312.858 Base-Backbone interact. energy: -1.843 local terms energy: -353.646453 where: bonds (distance) C4'-P energy: -73.930 bonds (distance) P-C4' energy: -79.723 flat angles C4'-P-C4' energy: -53.655 flat angles P-C4'-P energy: -48.975 tors. eta vs tors. theta energy: -97.364 Dist. restrs. and SS energy: 63.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1488.427284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.427284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.467331 (E_RNA) where: Base-Base interactions energy: -1051.521 where: short stacking energy: -448.457 Base-Backbone interact. energy: -3.359 local terms energy: -479.588070 where: bonds (distance) C4'-P energy: -83.352 bonds (distance) P-C4' energy: -85.782 flat angles C4'-P-C4' energy: -105.304 flat angles P-C4'-P energy: -68.636 tors. eta vs tors. theta energy: -136.514 Dist. restrs. and SS energy: 46.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1482.254089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.254089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.993407 (E_RNA) where: Base-Base interactions energy: -1027.951 where: short stacking energy: -465.530 Base-Backbone interact. energy: -0.784 local terms energy: -496.258195 where: bonds (distance) C4'-P energy: -92.037 bonds (distance) P-C4' energy: -87.921 flat angles C4'-P-C4' energy: -103.654 flat angles P-C4'-P energy: -71.129 tors. eta vs tors. theta energy: -141.517 Dist. restrs. and SS energy: 42.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1421.404640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.404640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.883984 (E_RNA) where: Base-Base interactions energy: -974.353 where: short stacking energy: -423.974 Base-Backbone interact. energy: -1.393 local terms energy: -492.138265 where: bonds (distance) C4'-P energy: -92.977 bonds (distance) P-C4' energy: -85.675 flat angles C4'-P-C4' energy: -108.338 flat angles P-C4'-P energy: -68.327 tors. eta vs tors. theta energy: -136.822 Dist. restrs. and SS energy: 46.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1365.492458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.492458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.805866 (E_RNA) where: Base-Base interactions energy: -961.969 where: short stacking energy: -410.302 Base-Backbone interact. energy: -1.923 local terms energy: -441.913800 where: bonds (distance) C4'-P energy: -66.069 bonds (distance) P-C4' energy: -80.005 flat angles C4'-P-C4' energy: -99.189 flat angles P-C4'-P energy: -70.161 tors. eta vs tors. theta energy: -126.491 Dist. restrs. and SS energy: 40.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1366.316544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.316544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.318604 (E_RNA) where: Base-Base interactions energy: -979.953 where: short stacking energy: -429.112 Base-Backbone interact. energy: 4.304 local terms energy: -438.670008 where: bonds (distance) C4'-P energy: -77.880 bonds (distance) P-C4' energy: -69.625 flat angles C4'-P-C4' energy: -95.835 flat angles P-C4'-P energy: -65.877 tors. eta vs tors. theta energy: -129.454 Dist. restrs. and SS energy: 48.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1305.965336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.965336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.677094 (E_RNA) where: Base-Base interactions energy: -919.295 where: short stacking energy: -367.506 Base-Backbone interact. energy: -0.532 local terms energy: -427.849615 where: bonds (distance) C4'-P energy: -79.703 bonds (distance) P-C4' energy: -95.257 flat angles C4'-P-C4' energy: -86.544 flat angles P-C4'-P energy: -56.677 tors. eta vs tors. theta energy: -109.669 Dist. restrs. and SS energy: 41.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1269.304724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.304724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.449760 (E_RNA) where: Base-Base interactions energy: -894.564 where: short stacking energy: -374.125 Base-Backbone interact. energy: -2.305 local terms energy: -414.580078 where: bonds (distance) C4'-P energy: -76.249 bonds (distance) P-C4' energy: -72.051 flat angles C4'-P-C4' energy: -79.312 flat angles P-C4'-P energy: -71.849 tors. eta vs tors. theta energy: -115.120 Dist. restrs. and SS energy: 42.145 (S_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: 185 Temperature: 1.250000 Total energy: -1144.478956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.478956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.839842 (E_RNA) where: Base-Base interactions energy: -824.422 where: short stacking energy: -340.750 Base-Backbone interact. energy: 2.612 local terms energy: -371.029983 where: bonds (distance) C4'-P energy: -77.436 bonds (distance) P-C4' energy: -68.249 flat angles C4'-P-C4' energy: -81.409 flat angles P-C4'-P energy: -39.492 tors. eta vs tors. theta energy: -104.444 Dist. restrs. and SS energy: 48.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1169.654654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.654654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.414616 (E_RNA) where: Base-Base interactions energy: -830.454 where: short stacking energy: -331.170 Base-Backbone interact. energy: -2.745 local terms energy: -382.215318 where: bonds (distance) C4'-P energy: -69.927 bonds (distance) P-C4' energy: -76.614 flat angles C4'-P-C4' energy: -78.726 flat angles P-C4'-P energy: -60.375 tors. eta vs tors. theta energy: -96.573 Dist. restrs. and SS energy: 45.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -981.160075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.160075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.920389 (E_RNA) where: Base-Base interactions energy: -719.647 where: short stacking energy: -306.133 Base-Backbone interact. energy: -4.097 local terms energy: -316.177034 where: bonds (distance) C4'-P energy: -58.289 bonds (distance) P-C4' energy: -64.882 flat angles C4'-P-C4' energy: -73.332 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -83.389 Dist. restrs. and SS energy: 58.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1520.413391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.413391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.082925 (E_RNA) where: Base-Base interactions energy: -1063.414 where: short stacking energy: -470.932 Base-Backbone interact. energy: -0.456 local terms energy: -500.212798 where: bonds (distance) C4'-P energy: -89.738 bonds (distance) P-C4' energy: -91.107 flat angles C4'-P-C4' energy: -106.720 flat angles P-C4'-P energy: -72.143 tors. eta vs tors. theta energy: -140.506 Dist. restrs. and SS energy: 43.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1457.696986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.696986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.988595 (E_RNA) where: Base-Base interactions energy: -1025.013 where: short stacking energy: -448.348 Base-Backbone interact. energy: -0.629 local terms energy: -478.347140 where: bonds (distance) C4'-P energy: -82.050 bonds (distance) P-C4' energy: -88.077 flat angles C4'-P-C4' energy: -104.979 flat angles P-C4'-P energy: -67.212 tors. eta vs tors. theta energy: -136.029 Dist. restrs. and SS energy: 46.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1424.646640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.646640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.458496 (E_RNA) where: Base-Base interactions energy: -995.537 where: short stacking energy: -424.564 Base-Backbone interact. energy: -3.788 local terms energy: -473.133402 where: bonds (distance) C4'-P energy: -94.889 bonds (distance) P-C4' energy: -86.435 flat angles C4'-P-C4' energy: -97.378 flat angles P-C4'-P energy: -71.091 tors. eta vs tors. theta energy: -123.340 Dist. restrs. and SS energy: 47.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1383.494982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.494982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.610095 (E_RNA) where: Base-Base interactions energy: -957.721 where: short stacking energy: -398.380 Base-Backbone interact. energy: 0.109 local terms energy: -469.998386 where: bonds (distance) C4'-P energy: -89.776 bonds (distance) P-C4' energy: -81.931 flat angles C4'-P-C4' energy: -101.702 flat angles P-C4'-P energy: -66.818 tors. eta vs tors. theta energy: -129.772 Dist. restrs. and SS energy: 44.115 (S_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: 186 Temperature: 1.100000 Total energy: -1354.311752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.311752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.427761 (E_RNA) where: Base-Base interactions energy: -967.003 where: short stacking energy: -411.643 Base-Backbone interact. energy: -1.774 local terms energy: -431.650704 where: bonds (distance) C4'-P energy: -76.905 bonds (distance) P-C4' energy: -78.355 flat angles C4'-P-C4' energy: -91.734 flat angles P-C4'-P energy: -57.033 tors. eta vs tors. theta energy: -127.624 Dist. restrs. and SS energy: 46.116 (S_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: 186 Temperature: 1.150000 Total energy: -1331.948547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.948547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.234536 (E_RNA) where: Base-Base interactions energy: -932.542 where: short stacking energy: -392.666 Base-Backbone interact. energy: 3.706 local terms energy: -447.398000 where: bonds (distance) C4'-P energy: -79.085 bonds (distance) P-C4' energy: -76.077 flat angles C4'-P-C4' energy: -96.006 flat angles P-C4'-P energy: -73.259 tors. eta vs tors. theta energy: -122.972 Dist. restrs. and SS energy: 44.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1277.387967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.387967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.690432 (E_RNA) where: Base-Base interactions energy: -900.024 where: short stacking energy: -385.053 Base-Backbone interact. energy: 2.439 local terms energy: -420.105166 where: bonds (distance) C4'-P energy: -75.618 bonds (distance) P-C4' energy: -71.669 flat angles C4'-P-C4' energy: -90.412 flat angles P-C4'-P energy: -60.590 tors. eta vs tors. theta energy: -121.817 Dist. restrs. and SS energy: 40.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1149.494000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.494000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.424788 (E_RNA) where: Base-Base interactions energy: -804.845 where: short stacking energy: -344.611 Base-Backbone interact. energy: 1.367 local terms energy: -391.947144 where: bonds (distance) C4'-P energy: -76.425 bonds (distance) P-C4' energy: -70.512 flat angles C4'-P-C4' energy: -97.388 flat angles P-C4'-P energy: -46.244 tors. eta vs tors. theta energy: -101.379 Dist. restrs. and SS energy: 45.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1188.950960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.950960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.605426 (E_RNA) where: Base-Base interactions energy: -849.486 where: short stacking energy: -350.254 Base-Backbone interact. energy: -1.898 local terms energy: -385.221006 where: bonds (distance) C4'-P energy: -81.576 bonds (distance) P-C4' energy: -80.831 flat angles C4'-P-C4' energy: -88.836 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -101.006 Dist. restrs. and SS energy: 47.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -993.441000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.441000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.838512 (E_RNA) where: Base-Base interactions energy: -716.262 where: short stacking energy: -284.231 Base-Backbone interact. energy: 1.719 local terms energy: -321.295568 where: bonds (distance) C4'-P energy: -69.684 bonds (distance) P-C4' energy: -75.329 flat angles C4'-P-C4' energy: -65.377 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -79.795 Dist. restrs. and SS energy: 42.398 (S_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: 187 Temperature: 0.900000 Total energy: -1500.094271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.094271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.624560 (E_RNA) where: Base-Base interactions energy: -1035.552 where: short stacking energy: -457.410 Base-Backbone interact. energy: -0.361 local terms energy: -509.711562 where: bonds (distance) C4'-P energy: -104.602 bonds (distance) P-C4' energy: -86.825 flat angles C4'-P-C4' energy: -103.968 flat angles P-C4'-P energy: -72.654 tors. eta vs tors. theta energy: -141.664 Dist. restrs. and SS energy: 45.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1474.675812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.675812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.839399 (E_RNA) where: Base-Base interactions energy: -1025.988 where: short stacking energy: -444.617 Base-Backbone interact. energy: -0.041 local terms energy: -495.810531 where: bonds (distance) C4'-P energy: -93.567 bonds (distance) P-C4' energy: -94.497 flat angles C4'-P-C4' energy: -105.744 flat angles P-C4'-P energy: -69.070 tors. eta vs tors. theta energy: -132.933 Dist. restrs. and SS energy: 47.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1422.124387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.124387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.783818 (E_RNA) where: Base-Base interactions energy: -993.861 where: short stacking energy: -420.239 Base-Backbone interact. energy: -1.998 local terms energy: -469.925464 where: bonds (distance) C4'-P energy: -89.234 bonds (distance) P-C4' energy: -88.659 flat angles C4'-P-C4' energy: -102.048 flat angles P-C4'-P energy: -63.025 tors. eta vs tors. theta energy: -126.958 Dist. restrs. and SS energy: 43.659 (S_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: -1360.716506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.716506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.760595 (E_RNA) where: Base-Base interactions energy: -980.903 where: short stacking energy: -404.818 Base-Backbone interact. energy: -0.598 local terms energy: -426.259181 where: bonds (distance) C4'-P energy: -69.577 bonds (distance) P-C4' energy: -82.262 flat angles C4'-P-C4' energy: -94.922 flat angles P-C4'-P energy: -61.776 tors. eta vs tors. theta energy: -117.722 Dist. restrs. and SS energy: 47.044 (S_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: 187 Temperature: 1.100000 Total energy: -1355.327772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.327772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.939216 (E_RNA) where: Base-Base interactions energy: -968.174 where: short stacking energy: -404.863 Base-Backbone interact. energy: -1.675 local terms energy: -430.090031 where: bonds (distance) C4'-P energy: -64.288 bonds (distance) P-C4' energy: -81.326 flat angles C4'-P-C4' energy: -92.800 flat angles P-C4'-P energy: -67.469 tors. eta vs tors. theta energy: -124.207 Dist. restrs. and SS energy: 44.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1315.901167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.901167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.154107 (E_RNA) where: Base-Base interactions energy: -919.521 where: short stacking energy: -383.907 Base-Backbone interact. energy: -2.472 local terms energy: -441.161922 where: bonds (distance) C4'-P energy: -76.927 bonds (distance) P-C4' energy: -81.112 flat angles C4'-P-C4' energy: -100.207 flat angles P-C4'-P energy: -62.180 tors. eta vs tors. theta energy: -120.735 Dist. restrs. and SS energy: 47.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1301.224382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.224382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.269662 (E_RNA) where: Base-Base interactions energy: -912.973 where: short stacking energy: -390.536 Base-Backbone interact. energy: -0.592 local terms energy: -431.704695 where: bonds (distance) C4'-P energy: -57.969 bonds (distance) P-C4' energy: -83.837 flat angles C4'-P-C4' energy: -101.566 flat angles P-C4'-P energy: -60.211 tors. eta vs tors. theta energy: -128.122 Dist. restrs. and SS energy: 44.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1210.634133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.634133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.241749 (E_RNA) where: Base-Base interactions energy: -870.821 where: short stacking energy: -342.506 Base-Backbone interact. energy: -3.435 local terms energy: -380.985759 where: bonds (distance) C4'-P energy: -61.902 bonds (distance) P-C4' energy: -76.385 flat angles C4'-P-C4' energy: -95.613 flat angles P-C4'-P energy: -55.054 tors. eta vs tors. theta energy: -92.031 Dist. restrs. and SS energy: 44.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1110.082950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.082950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.974854 (E_RNA) where: Base-Base interactions energy: -798.719 where: short stacking energy: -336.009 Base-Backbone interact. energy: -1.515 local terms energy: -364.740470 where: bonds (distance) C4'-P energy: -73.353 bonds (distance) P-C4' energy: -73.113 flat angles C4'-P-C4' energy: -75.743 flat angles P-C4'-P energy: -45.749 tors. eta vs tors. theta energy: -96.782 Dist. restrs. and SS energy: 54.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1040.800576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.800576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.705978 (E_RNA) where: Base-Base interactions energy: -764.646 where: short stacking energy: -316.534 Base-Backbone interact. energy: -2.759 local terms energy: -327.301119 where: bonds (distance) C4'-P energy: -70.147 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -85.828 flat angles P-C4'-P energy: -48.717 tors. eta vs tors. theta energy: -81.769 Dist. restrs. and SS energy: 53.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1508.120266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.120266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.492711 (E_RNA) where: Base-Base interactions energy: -1048.162 where: short stacking energy: -461.973 Base-Backbone interact. energy: -0.900 local terms energy: -509.430992 where: bonds (distance) C4'-P energy: -89.999 bonds (distance) P-C4' energy: -95.740 flat angles C4'-P-C4' energy: -104.068 flat angles P-C4'-P energy: -77.765 tors. eta vs tors. theta energy: -141.859 Dist. restrs. and SS energy: 50.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1485.661147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.661147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.273438 (E_RNA) where: Base-Base interactions energy: -1025.823 where: short stacking energy: -441.280 Base-Backbone interact. energy: -2.083 local terms energy: -503.367036 where: bonds (distance) C4'-P energy: -94.085 bonds (distance) P-C4' energy: -88.335 flat angles C4'-P-C4' energy: -107.067 flat angles P-C4'-P energy: -73.225 tors. eta vs tors. theta energy: -140.654 Dist. restrs. and SS energy: 45.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1414.043273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.043273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.718692 (E_RNA) where: Base-Base interactions energy: -1011.339 where: short stacking energy: -437.528 Base-Backbone interact. energy: 1.731 local terms energy: -446.111245 where: bonds (distance) C4'-P energy: -77.415 bonds (distance) P-C4' energy: -77.618 flat angles C4'-P-C4' energy: -96.048 flat angles P-C4'-P energy: -59.459 tors. eta vs tors. theta energy: -135.571 Dist. restrs. and SS energy: 41.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1399.664609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.664609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.023603 (E_RNA) where: Base-Base interactions energy: -955.246 where: short stacking energy: -412.083 Base-Backbone interact. energy: -1.261 local terms energy: -488.516424 where: bonds (distance) C4'-P energy: -86.830 bonds (distance) P-C4' energy: -99.918 flat angles C4'-P-C4' energy: -98.664 flat angles P-C4'-P energy: -66.854 tors. eta vs tors. theta energy: -136.250 Dist. restrs. and SS energy: 45.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1352.010158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.010158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.115266 (E_RNA) where: Base-Base interactions energy: -954.714 where: short stacking energy: -405.369 Base-Backbone interact. energy: 0.324 local terms energy: -442.725395 where: bonds (distance) C4'-P energy: -79.110 bonds (distance) P-C4' energy: -79.268 flat angles C4'-P-C4' energy: -98.034 flat angles P-C4'-P energy: -56.934 tors. eta vs tors. theta energy: -129.380 Dist. restrs. and SS energy: 45.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1311.609017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.609017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.023582 (E_RNA) where: Base-Base interactions energy: -907.129 where: short stacking energy: -371.405 Base-Backbone interact. energy: -0.988 local terms energy: -445.906769 where: bonds (distance) C4'-P energy: -78.323 bonds (distance) P-C4' energy: -76.862 flat angles C4'-P-C4' energy: -105.389 flat angles P-C4'-P energy: -58.692 tors. eta vs tors. theta energy: -126.641 Dist. restrs. and SS energy: 42.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1273.290813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.290813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.706822 (E_RNA) where: Base-Base interactions energy: -905.797 where: short stacking energy: -376.639 Base-Backbone interact. energy: 1.186 local terms energy: -411.095209 where: bonds (distance) C4'-P energy: -77.169 bonds (distance) P-C4' energy: -77.923 flat angles C4'-P-C4' energy: -91.664 flat angles P-C4'-P energy: -55.647 tors. eta vs tors. theta energy: -108.692 Dist. restrs. and SS energy: 42.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1223.245961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.245961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.190499 (E_RNA) where: Base-Base interactions energy: -864.435 where: short stacking energy: -364.558 Base-Backbone interact. energy: -2.215 local terms energy: -402.540768 where: bonds (distance) C4'-P energy: -79.450 bonds (distance) P-C4' energy: -71.797 flat angles C4'-P-C4' energy: -84.850 flat angles P-C4'-P energy: -60.105 tors. eta vs tors. theta energy: -106.339 Dist. restrs. and SS energy: 45.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1103.737368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.737368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.779115 (E_RNA) where: Base-Base interactions energy: -772.026 where: short stacking energy: -325.756 Base-Backbone interact. energy: -0.151 local terms energy: -380.602297 where: bonds (distance) C4'-P energy: -74.856 bonds (distance) P-C4' energy: -79.016 flat angles C4'-P-C4' energy: -90.509 flat angles P-C4'-P energy: -42.139 tors. eta vs tors. theta energy: -94.082 Dist. restrs. and SS energy: 49.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1026.096703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.096703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.709191 (E_RNA) where: Base-Base interactions energy: -742.964 where: short stacking energy: -302.794 Base-Backbone interact. energy: -0.753 local terms energy: -330.992049 where: bonds (distance) C4'-P energy: -70.216 bonds (distance) P-C4' energy: -74.301 flat angles C4'-P-C4' energy: -75.919 flat angles P-C4'-P energy: -35.973 tors. eta vs tors. theta energy: -74.584 Dist. restrs. and SS energy: 48.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1506.062841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.062841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.142904 (E_RNA) where: Base-Base interactions energy: -1055.784 where: short stacking energy: -458.605 Base-Backbone interact. energy: -0.695 local terms energy: -498.664176 where: bonds (distance) C4'-P energy: -90.335 bonds (distance) P-C4' energy: -90.850 flat angles C4'-P-C4' energy: -106.753 flat angles P-C4'-P energy: -73.106 tors. eta vs tors. theta energy: -137.620 Dist. restrs. and SS energy: 49.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1447.647026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.647026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.906669 (E_RNA) where: Base-Base interactions energy: -1010.489 where: short stacking energy: -436.728 Base-Backbone interact. energy: -0.898 local terms energy: -482.519658 where: bonds (distance) C4'-P energy: -82.419 bonds (distance) P-C4' energy: -94.249 flat angles C4'-P-C4' energy: -103.564 flat angles P-C4'-P energy: -65.940 tors. eta vs tors. theta energy: -136.347 Dist. restrs. and SS energy: 46.260 (S_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: 189 Temperature: 1.000000 Total energy: -1438.501498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.501498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.806942 (E_RNA) where: Base-Base interactions energy: -1004.646 where: short stacking energy: -453.619 Base-Backbone interact. energy: -1.852 local terms energy: -483.308946 where: bonds (distance) C4'-P energy: -93.071 bonds (distance) P-C4' energy: -73.505 flat angles C4'-P-C4' energy: -112.320 flat angles P-C4'-P energy: -61.243 tors. eta vs tors. theta energy: -143.171 Dist. restrs. and SS energy: 51.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1377.783385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.783385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.465876 (E_RNA) where: Base-Base interactions energy: -971.122 where: short stacking energy: -421.913 Base-Backbone interact. energy: 0.384 local terms energy: -450.727956 where: bonds (distance) C4'-P energy: -91.172 bonds (distance) P-C4' energy: -78.325 flat angles C4'-P-C4' energy: -104.254 flat angles P-C4'-P energy: -61.339 tors. eta vs tors. theta energy: -115.638 Dist. restrs. and SS energy: 43.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1353.575572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.575572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.105117 (E_RNA) where: Base-Base interactions energy: -958.110 where: short stacking energy: -407.342 Base-Backbone interact. energy: -0.504 local terms energy: -441.490432 where: bonds (distance) C4'-P energy: -92.587 bonds (distance) P-C4' energy: -73.612 flat angles C4'-P-C4' energy: -101.594 flat angles P-C4'-P energy: -48.278 tors. eta vs tors. theta energy: -125.420 Dist. restrs. and SS energy: 46.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1281.624778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.624778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.600008 (E_RNA) where: Base-Base interactions energy: -888.207 where: short stacking energy: -379.844 Base-Backbone interact. energy: -0.616 local terms energy: -437.776991 where: bonds (distance) C4'-P energy: -81.450 bonds (distance) P-C4' energy: -80.697 flat angles C4'-P-C4' energy: -90.902 flat angles P-C4'-P energy: -63.433 tors. eta vs tors. theta energy: -121.295 Dist. restrs. and SS energy: 44.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1270.431298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.431298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.133505 (E_RNA) where: Base-Base interactions energy: -884.287 where: short stacking energy: -365.808 Base-Backbone interact. energy: -5.166 local terms energy: -427.680682 where: bonds (distance) C4'-P energy: -66.860 bonds (distance) P-C4' energy: -87.569 flat angles C4'-P-C4' energy: -88.825 flat angles P-C4'-P energy: -61.958 tors. eta vs tors. theta energy: -122.468 Dist. restrs. and SS energy: 46.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1237.036905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.036905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.828136 (E_RNA) where: Base-Base interactions energy: -891.260 where: short stacking energy: -363.580 Base-Backbone interact. energy: 3.195 local terms energy: -391.763599 where: bonds (distance) C4'-P energy: -73.642 bonds (distance) P-C4' energy: -65.256 flat angles C4'-P-C4' energy: -88.008 flat angles P-C4'-P energy: -49.662 tors. eta vs tors. theta energy: -115.195 Dist. restrs. and SS energy: 42.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1102.125870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.125870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.190809 (E_RNA) where: Base-Base interactions energy: -766.968 where: short stacking energy: -320.167 Base-Backbone interact. energy: 1.028 local terms energy: -384.250963 where: bonds (distance) C4'-P energy: -70.672 bonds (distance) P-C4' energy: -75.520 flat angles C4'-P-C4' energy: -91.741 flat angles P-C4'-P energy: -52.076 tors. eta vs tors. theta energy: -94.243 Dist. restrs. and SS energy: 48.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1018.697852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.697852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.576613 (E_RNA) where: Base-Base interactions energy: -728.397 where: short stacking energy: -279.456 Base-Backbone interact. energy: -0.793 local terms energy: -338.387225 where: bonds (distance) C4'-P energy: -62.194 bonds (distance) P-C4' energy: -64.753 flat angles C4'-P-C4' energy: -84.571 flat angles P-C4'-P energy: -46.518 tors. eta vs tors. theta energy: -80.351 Dist. restrs. and SS energy: 48.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1490.945265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.945265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.398925 (E_RNA) where: Base-Base interactions energy: -1015.607 where: short stacking energy: -448.630 Base-Backbone interact. energy: -1.491 local terms energy: -517.301626 where: bonds (distance) C4'-P energy: -103.917 bonds (distance) P-C4' energy: -98.147 flat angles C4'-P-C4' energy: -104.243 flat angles P-C4'-P energy: -69.909 tors. eta vs tors. theta energy: -141.084 Dist. restrs. and SS energy: 43.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1490.740210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.740210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.475680 (E_RNA) where: Base-Base interactions energy: -1031.244 where: short stacking energy: -458.414 Base-Backbone interact. energy: -1.952 local terms energy: -504.279502 where: bonds (distance) C4'-P energy: -86.307 bonds (distance) P-C4' energy: -98.352 flat angles C4'-P-C4' energy: -97.826 flat angles P-C4'-P energy: -76.256 tors. eta vs tors. theta energy: -145.538 Dist. restrs. and SS energy: 46.735 (S_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: 190 Temperature: 1.000000 Total energy: -1414.143948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.143948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.191057 (E_RNA) where: Base-Base interactions energy: -989.282 where: short stacking energy: -428.568 Base-Backbone interact. energy: -1.025 local terms energy: -468.884352 where: bonds (distance) C4'-P energy: -74.796 bonds (distance) P-C4' energy: -83.522 flat angles C4'-P-C4' energy: -101.971 flat angles P-C4'-P energy: -70.023 tors. eta vs tors. theta energy: -138.571 Dist. restrs. and SS energy: 45.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1389.247985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.247985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.070635 (E_RNA) where: Base-Base interactions energy: -964.819 where: short stacking energy: -409.420 Base-Backbone interact. energy: -3.650 local terms energy: -465.602054 where: bonds (distance) C4'-P energy: -79.031 bonds (distance) P-C4' energy: -85.988 flat angles C4'-P-C4' energy: -102.086 flat angles P-C4'-P energy: -67.074 tors. eta vs tors. theta energy: -131.423 Dist. restrs. and SS energy: 44.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1382.066930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.066930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.311353 (E_RNA) where: Base-Base interactions energy: -960.010 where: short stacking energy: -407.700 Base-Backbone interact. energy: -0.211 local terms energy: -467.090343 where: bonds (distance) C4'-P energy: -87.118 bonds (distance) P-C4' energy: -83.251 flat angles C4'-P-C4' energy: -104.392 flat angles P-C4'-P energy: -68.240 tors. eta vs tors. theta energy: -124.090 Dist. restrs. and SS energy: 45.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1288.755782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.755782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.593437 (E_RNA) where: Base-Base interactions energy: -897.278 where: short stacking energy: -395.913 Base-Backbone interact. energy: -0.395 local terms energy: -436.920312 where: bonds (distance) C4'-P energy: -77.406 bonds (distance) P-C4' energy: -74.793 flat angles C4'-P-C4' energy: -93.256 flat angles P-C4'-P energy: -73.668 tors. eta vs tors. theta energy: -117.797 Dist. restrs. and SS energy: 45.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1274.975718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.975718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.088425 (E_RNA) where: Base-Base interactions energy: -900.170 where: short stacking energy: -383.100 Base-Backbone interact. energy: 0.016 local terms energy: -419.934436 where: bonds (distance) C4'-P energy: -80.051 bonds (distance) P-C4' energy: -75.009 flat angles C4'-P-C4' energy: -98.189 flat angles P-C4'-P energy: -62.809 tors. eta vs tors. theta energy: -103.877 Dist. restrs. and SS energy: 45.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1215.300523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.300523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.387187 (E_RNA) where: Base-Base interactions energy: -846.485 where: short stacking energy: -353.284 Base-Backbone interact. energy: -0.851 local terms energy: -413.050676 where: bonds (distance) C4'-P energy: -85.972 bonds (distance) P-C4' energy: -80.626 flat angles C4'-P-C4' energy: -86.540 flat angles P-C4'-P energy: -53.904 tors. eta vs tors. theta energy: -106.009 Dist. restrs. and SS energy: 45.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1075.057746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.057746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.696554 (E_RNA) where: Base-Base interactions energy: -775.373 where: short stacking energy: -304.943 Base-Backbone interact. energy: 1.623 local terms energy: -350.946231 where: bonds (distance) C4'-P energy: -49.889 bonds (distance) P-C4' energy: -87.266 flat angles C4'-P-C4' energy: -80.468 flat angles P-C4'-P energy: -50.381 tors. eta vs tors. theta energy: -82.942 Dist. restrs. and SS energy: 49.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1032.214462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.214462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.613323 (E_RNA) where: Base-Base interactions energy: -722.960 where: short stacking energy: -283.912 Base-Backbone interact. energy: 3.868 local terms energy: -360.521656 where: bonds (distance) C4'-P energy: -70.312 bonds (distance) P-C4' energy: -77.063 flat angles C4'-P-C4' energy: -82.485 flat angles P-C4'-P energy: -54.559 tors. eta vs tors. theta energy: -76.103 Dist. restrs. and SS energy: 47.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1486.700295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.700295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.722646 (E_RNA) where: Base-Base interactions energy: -1038.369 where: short stacking energy: -459.208 Base-Backbone interact. energy: -1.625 local terms energy: -494.728578 where: bonds (distance) C4'-P energy: -84.972 bonds (distance) P-C4' energy: -89.071 flat angles C4'-P-C4' energy: -112.857 flat angles P-C4'-P energy: -75.512 tors. eta vs tors. theta energy: -132.317 Dist. restrs. and SS energy: 48.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1447.176507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.176507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.146677 (E_RNA) where: Base-Base interactions energy: -998.524 where: short stacking energy: -447.702 Base-Backbone interact. energy: -1.637 local terms energy: -493.986535 where: bonds (distance) C4'-P energy: -85.843 bonds (distance) P-C4' energy: -85.184 flat angles C4'-P-C4' energy: -102.494 flat angles P-C4'-P energy: -80.433 tors. eta vs tors. theta energy: -140.033 Dist. restrs. and SS energy: 46.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1398.487204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.487204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.922884 (E_RNA) where: Base-Base interactions energy: -972.885 where: short stacking energy: -419.074 Base-Backbone interact. energy: -1.763 local terms energy: -467.274210 where: bonds (distance) C4'-P energy: -82.305 bonds (distance) P-C4' energy: -82.151 flat angles C4'-P-C4' energy: -102.514 flat angles P-C4'-P energy: -67.697 tors. eta vs tors. theta energy: -132.607 Dist. restrs. and SS energy: 43.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1409.657910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.657910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.459825 (E_RNA) where: Base-Base interactions energy: -985.553 where: short stacking energy: -431.705 Base-Backbone interact. energy: -2.116 local terms energy: -462.790646 where: bonds (distance) C4'-P energy: -80.396 bonds (distance) P-C4' energy: -84.336 flat angles C4'-P-C4' energy: -93.926 flat angles P-C4'-P energy: -71.062 tors. eta vs tors. theta energy: -133.071 Dist. restrs. and SS energy: 40.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1336.420751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.420751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.301171 (E_RNA) where: Base-Base interactions energy: -949.441 where: short stacking energy: -397.874 Base-Backbone interact. energy: 0.365 local terms energy: -430.225500 where: bonds (distance) C4'-P energy: -84.598 bonds (distance) P-C4' energy: -73.925 flat angles C4'-P-C4' energy: -84.913 flat angles P-C4'-P energy: -68.438 tors. eta vs tors. theta energy: -118.350 Dist. restrs. and SS energy: 42.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1290.498194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.498194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.542805 (E_RNA) where: Base-Base interactions energy: -906.442 where: short stacking energy: -360.433 Base-Backbone interact. energy: -1.865 local terms energy: -425.236420 where: bonds (distance) C4'-P energy: -74.043 bonds (distance) P-C4' energy: -78.719 flat angles C4'-P-C4' energy: -98.264 flat angles P-C4'-P energy: -62.017 tors. eta vs tors. theta energy: -112.193 Dist. restrs. and SS energy: 43.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1282.007421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.007421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.768221 (E_RNA) where: Base-Base interactions energy: -914.859 where: short stacking energy: -383.611 Base-Backbone interact. energy: -2.913 local terms energy: -405.996376 where: bonds (distance) C4'-P energy: -82.724 bonds (distance) P-C4' energy: -64.453 flat angles C4'-P-C4' energy: -88.187 flat angles P-C4'-P energy: -58.456 tors. eta vs tors. theta energy: -112.176 Dist. restrs. and SS energy: 41.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1196.330486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.330486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.244959 (E_RNA) where: Base-Base interactions energy: -855.022 where: short stacking energy: -351.821 Base-Backbone interact. energy: 2.215 local terms energy: -388.438169 where: bonds (distance) C4'-P energy: -65.119 bonds (distance) P-C4' energy: -75.882 flat angles C4'-P-C4' energy: -88.650 flat angles P-C4'-P energy: -61.434 tors. eta vs tors. theta energy: -97.352 Dist. restrs. and SS energy: 44.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1107.937280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.937280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.435563 (E_RNA) where: Base-Base interactions energy: -779.993 where: short stacking energy: -311.918 Base-Backbone interact. energy: 0.729 local terms energy: -378.171719 where: bonds (distance) C4'-P energy: -78.931 bonds (distance) P-C4' energy: -81.969 flat angles C4'-P-C4' energy: -87.097 flat angles P-C4'-P energy: -44.338 tors. eta vs tors. theta energy: -85.835 Dist. restrs. and SS energy: 49.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1035.453383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.453383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.587111 (E_RNA) where: Base-Base interactions energy: -718.442 where: short stacking energy: -298.950 Base-Backbone interact. energy: 0.529 local terms energy: -363.674587 where: bonds (distance) C4'-P energy: -68.632 bonds (distance) P-C4' energy: -78.191 flat angles C4'-P-C4' energy: -83.262 flat angles P-C4'-P energy: -42.330 tors. eta vs tors. theta energy: -91.260 Dist. restrs. and SS energy: 46.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1516.218878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.218878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.427432 (E_RNA) where: Base-Base interactions energy: -1051.353 where: short stacking energy: -461.675 Base-Backbone interact. energy: 1.117 local terms energy: -516.190885 where: bonds (distance) C4'-P energy: -93.941 bonds (distance) P-C4' energy: -90.555 flat angles C4'-P-C4' energy: -113.254 flat angles P-C4'-P energy: -68.482 tors. eta vs tors. theta energy: -149.958 Dist. restrs. and SS energy: 50.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1463.313341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.313341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.348413 (E_RNA) where: Base-Base interactions energy: -1027.936 where: short stacking energy: -454.344 Base-Backbone interact. energy: -2.221 local terms energy: -482.191854 where: bonds (distance) C4'-P energy: -81.941 bonds (distance) P-C4' energy: -83.868 flat angles C4'-P-C4' energy: -101.861 flat angles P-C4'-P energy: -75.197 tors. eta vs tors. theta energy: -139.325 Dist. restrs. and SS energy: 49.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1437.474634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.474634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.814033 (E_RNA) where: Base-Base interactions energy: -991.681 where: short stacking energy: -425.292 Base-Backbone interact. energy: -1.402 local terms energy: -486.731371 where: bonds (distance) C4'-P energy: -96.669 bonds (distance) P-C4' energy: -85.955 flat angles C4'-P-C4' energy: -106.700 flat angles P-C4'-P energy: -66.273 tors. eta vs tors. theta energy: -131.135 Dist. restrs. and SS energy: 42.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1381.792293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.792293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.547354 (E_RNA) where: Base-Base interactions energy: -970.219 where: short stacking energy: -408.203 Base-Backbone interact. energy: -1.314 local terms energy: -454.013927 where: bonds (distance) C4'-P energy: -84.605 bonds (distance) P-C4' energy: -80.628 flat angles C4'-P-C4' energy: -97.329 flat angles P-C4'-P energy: -62.970 tors. eta vs tors. theta energy: -128.482 Dist. restrs. and SS energy: 43.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1335.371408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.371408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.979270 (E_RNA) where: Base-Base interactions energy: -946.042 where: short stacking energy: -410.716 Base-Backbone interact. energy: -1.246 local terms energy: -429.691460 where: bonds (distance) C4'-P energy: -82.195 bonds (distance) P-C4' energy: -68.494 flat angles C4'-P-C4' energy: -97.304 flat angles P-C4'-P energy: -56.989 tors. eta vs tors. theta energy: -124.710 Dist. restrs. and SS energy: 41.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1310.068431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.068431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.607496 (E_RNA) where: Base-Base interactions energy: -932.959 where: short stacking energy: -378.543 Base-Backbone interact. energy: -1.727 local terms energy: -418.921399 where: bonds (distance) C4'-P energy: -87.048 bonds (distance) P-C4' energy: -81.006 flat angles C4'-P-C4' energy: -81.394 flat angles P-C4'-P energy: -59.481 tors. eta vs tors. theta energy: -109.993 Dist. restrs. and SS energy: 43.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1236.107776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.107776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.778131 (E_RNA) where: Base-Base interactions energy: -869.559 where: short stacking energy: -355.619 Base-Backbone interact. energy: -0.992 local terms energy: -404.227235 where: bonds (distance) C4'-P energy: -71.903 bonds (distance) P-C4' energy: -72.787 flat angles C4'-P-C4' energy: -99.651 flat angles P-C4'-P energy: -50.457 tors. eta vs tors. theta energy: -109.430 Dist. restrs. and SS energy: 38.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1185.156880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.156880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.316050 (E_RNA) where: Base-Base interactions energy: -859.027 where: short stacking energy: -356.192 Base-Backbone interact. energy: -0.173 local terms energy: -368.115667 where: bonds (distance) C4'-P energy: -60.174 bonds (distance) P-C4' energy: -65.557 flat angles C4'-P-C4' energy: -93.709 flat angles P-C4'-P energy: -51.967 tors. eta vs tors. theta energy: -96.709 Dist. restrs. and SS energy: 42.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1173.154774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.154774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.977373 (E_RNA) where: Base-Base interactions energy: -832.082 where: short stacking energy: -335.632 Base-Backbone interact. energy: 1.638 local terms energy: -385.532849 where: bonds (distance) C4'-P energy: -63.715 bonds (distance) P-C4' energy: -75.766 flat angles C4'-P-C4' energy: -75.603 flat angles P-C4'-P energy: -54.711 tors. eta vs tors. theta energy: -115.738 Dist. restrs. and SS energy: 42.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -994.850777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.850777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.622089 (E_RNA) where: Base-Base interactions energy: -708.311 where: short stacking energy: -279.201 Base-Backbone interact. energy: -0.152 local terms energy: -333.158767 where: bonds (distance) C4'-P energy: -63.439 bonds (distance) P-C4' energy: -61.351 flat angles C4'-P-C4' energy: -85.926 flat angles P-C4'-P energy: -47.490 tors. eta vs tors. theta energy: -74.953 Dist. restrs. and SS energy: 46.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1489.458804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.458804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.166665 (E_RNA) where: Base-Base interactions energy: -1044.463 where: short stacking energy: -446.755 Base-Backbone interact. energy: -0.129 local terms energy: -492.574904 where: bonds (distance) C4'-P energy: -85.652 bonds (distance) P-C4' energy: -91.129 flat angles C4'-P-C4' energy: -105.671 flat angles P-C4'-P energy: -66.180 tors. eta vs tors. theta energy: -143.943 Dist. restrs. and SS energy: 47.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1479.198931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.198931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.652167 (E_RNA) where: Base-Base interactions energy: -1046.840 where: short stacking energy: -432.292 Base-Backbone interact. energy: -0.602 local terms energy: -478.209446 where: bonds (distance) C4'-P energy: -97.142 bonds (distance) P-C4' energy: -78.211 flat angles C4'-P-C4' energy: -98.346 flat angles P-C4'-P energy: -68.173 tors. eta vs tors. theta energy: -136.339 Dist. restrs. and SS energy: 46.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1420.412818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.412818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.471986 (E_RNA) where: Base-Base interactions energy: -1009.483 where: short stacking energy: -414.577 Base-Backbone interact. energy: 2.234 local terms energy: -459.223798 where: bonds (distance) C4'-P energy: -85.510 bonds (distance) P-C4' energy: -81.684 flat angles C4'-P-C4' energy: -89.300 flat angles P-C4'-P energy: -76.248 tors. eta vs tors. theta energy: -126.482 Dist. restrs. and SS energy: 46.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1370.839540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.839540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.298861 (E_RNA) where: Base-Base interactions energy: -967.327 where: short stacking energy: -389.828 Base-Backbone interact. energy: -2.294 local terms energy: -443.677041 where: bonds (distance) C4'-P energy: -87.366 bonds (distance) P-C4' energy: -94.313 flat angles C4'-P-C4' energy: -96.625 flat angles P-C4'-P energy: -52.840 tors. eta vs tors. theta energy: -112.533 Dist. restrs. and SS energy: 42.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1342.609020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.609020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.524289 (E_RNA) where: Base-Base interactions energy: -939.781 where: short stacking energy: -407.503 Base-Backbone interact. energy: -0.140 local terms energy: -458.603276 where: bonds (distance) C4'-P energy: -71.607 bonds (distance) P-C4' energy: -86.183 flat angles C4'-P-C4' energy: -90.801 flat angles P-C4'-P energy: -79.274 tors. eta vs tors. theta energy: -130.739 Dist. restrs. and SS energy: 55.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1319.449336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.449336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.480801 (E_RNA) where: Base-Base interactions energy: -919.491 where: short stacking energy: -366.346 Base-Backbone interact. energy: -2.518 local terms energy: -441.471054 where: bonds (distance) C4'-P energy: -86.663 bonds (distance) P-C4' energy: -94.332 flat angles C4'-P-C4' energy: -92.589 flat angles P-C4'-P energy: -57.380 tors. eta vs tors. theta energy: -110.506 Dist. restrs. and SS energy: 44.031 (S_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: 193 Temperature: 1.200000 Total energy: -1259.222878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.222878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.826058 (E_RNA) where: Base-Base interactions energy: -886.724 where: short stacking energy: -379.590 Base-Backbone interact. energy: -2.511 local terms energy: -415.591601 where: bonds (distance) C4'-P energy: -76.632 bonds (distance) P-C4' energy: -78.483 flat angles C4'-P-C4' energy: -88.585 flat angles P-C4'-P energy: -53.333 tors. eta vs tors. theta energy: -118.559 Dist. restrs. and SS energy: 45.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1205.644209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.644209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.825910 (E_RNA) where: Base-Base interactions energy: -856.441 where: short stacking energy: -360.217 Base-Backbone interact. energy: -0.888 local terms energy: -392.497290 where: bonds (distance) C4'-P energy: -87.862 bonds (distance) P-C4' energy: -69.512 flat angles C4'-P-C4' energy: -72.954 flat angles P-C4'-P energy: -50.262 tors. eta vs tors. theta energy: -111.908 Dist. restrs. and SS energy: 44.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1189.140169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.140169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.021932 (E_RNA) where: Base-Base interactions energy: -839.266 where: short stacking energy: -350.551 Base-Backbone interact. energy: 1.464 local terms energy: -398.220459 where: bonds (distance) C4'-P energy: -83.335 bonds (distance) P-C4' energy: -73.459 flat angles C4'-P-C4' energy: -77.366 flat angles P-C4'-P energy: -59.013 tors. eta vs tors. theta energy: -105.047 Dist. restrs. and SS energy: 46.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1028.072909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.072909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.744192 (E_RNA) where: Base-Base interactions energy: -730.337 where: short stacking energy: -304.101 Base-Backbone interact. energy: 0.537 local terms energy: -350.944384 where: bonds (distance) C4'-P energy: -73.655 bonds (distance) P-C4' energy: -75.795 flat angles C4'-P-C4' energy: -76.943 flat angles P-C4'-P energy: -43.740 tors. eta vs tors. theta energy: -80.811 Dist. restrs. and SS energy: 52.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1534.525533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.525533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.141620 (E_RNA) where: Base-Base interactions energy: -1067.998 where: short stacking energy: -458.811 Base-Backbone interact. energy: -0.716 local terms energy: -505.428050 where: bonds (distance) C4'-P energy: -88.756 bonds (distance) P-C4' energy: -104.298 flat angles C4'-P-C4' energy: -101.321 flat angles P-C4'-P energy: -70.443 tors. eta vs tors. theta energy: -140.610 Dist. restrs. and SS energy: 39.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1450.749478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.749478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.048195 (E_RNA) where: Base-Base interactions energy: -1004.742 where: short stacking energy: -446.533 Base-Backbone interact. energy: 0.392 local terms energy: -494.698967 where: bonds (distance) C4'-P energy: -82.955 bonds (distance) P-C4' energy: -88.396 flat angles C4'-P-C4' energy: -106.023 flat angles P-C4'-P energy: -76.208 tors. eta vs tors. theta energy: -141.117 Dist. restrs. and SS energy: 48.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1441.850071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.850071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.672141 (E_RNA) where: Base-Base interactions energy: -1002.325 where: short stacking energy: -440.932 Base-Backbone interact. energy: -2.381 local terms energy: -482.966675 where: bonds (distance) C4'-P energy: -82.479 bonds (distance) P-C4' energy: -86.914 flat angles C4'-P-C4' energy: -97.912 flat angles P-C4'-P energy: -76.256 tors. eta vs tors. theta energy: -139.406 Dist. restrs. and SS energy: 45.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1382.405508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.405508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.493479 (E_RNA) where: Base-Base interactions energy: -961.564 where: short stacking energy: -408.840 Base-Backbone interact. energy: -1.307 local terms energy: -460.622038 where: bonds (distance) C4'-P energy: -79.943 bonds (distance) P-C4' energy: -80.690 flat angles C4'-P-C4' energy: -97.496 flat angles P-C4'-P energy: -72.890 tors. eta vs tors. theta energy: -129.603 Dist. restrs. and SS energy: 41.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1339.781019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.781019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.869720 (E_RNA) where: Base-Base interactions energy: -917.365 where: short stacking energy: -391.326 Base-Backbone interact. energy: -1.219 local terms energy: -463.285878 where: bonds (distance) C4'-P energy: -100.541 bonds (distance) P-C4' energy: -86.039 flat angles C4'-P-C4' energy: -93.375 flat angles P-C4'-P energy: -59.854 tors. eta vs tors. theta energy: -123.477 Dist. restrs. and SS energy: 42.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1293.174692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.174692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.910498 (E_RNA) where: Base-Base interactions energy: -874.217 where: short stacking energy: -383.107 Base-Backbone interact. energy: -1.462 local terms energy: -458.231404 where: bonds (distance) C4'-P energy: -86.632 bonds (distance) P-C4' energy: -80.937 flat angles C4'-P-C4' energy: -94.058 flat angles P-C4'-P energy: -75.270 tors. eta vs tors. theta energy: -121.335 Dist. restrs. and SS energy: 40.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1268.544502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.544502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.173632 (E_RNA) where: Base-Base interactions energy: -906.498 where: short stacking energy: -387.265 Base-Backbone interact. energy: -2.093 local terms energy: -403.582425 where: bonds (distance) C4'-P energy: -59.236 bonds (distance) P-C4' energy: -85.386 flat angles C4'-P-C4' energy: -90.271 flat angles P-C4'-P energy: -59.573 tors. eta vs tors. theta energy: -109.116 Dist. restrs. and SS energy: 43.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1193.172765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.172765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.421283 (E_RNA) where: Base-Base interactions energy: -869.415 where: short stacking energy: -344.867 Base-Backbone interact. energy: -0.390 local terms energy: -366.615896 where: bonds (distance) C4'-P energy: -65.198 bonds (distance) P-C4' energy: -82.352 flat angles C4'-P-C4' energy: -69.640 flat angles P-C4'-P energy: -52.267 tors. eta vs tors. theta energy: -97.159 Dist. restrs. and SS energy: 43.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1148.695941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.695941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.057784 (E_RNA) where: Base-Base interactions energy: -806.235 where: short stacking energy: -316.713 Base-Backbone interact. energy: -2.946 local terms energy: -383.876183 where: bonds (distance) C4'-P energy: -73.327 bonds (distance) P-C4' energy: -84.778 flat angles C4'-P-C4' energy: -84.952 flat angles P-C4'-P energy: -46.310 tors. eta vs tors. theta energy: -94.509 Dist. restrs. and SS energy: 44.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1029.296032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.296032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.138975 (E_RNA) where: Base-Base interactions energy: -728.188 where: short stacking energy: -295.007 Base-Backbone interact. energy: 15.701 local terms energy: -366.651945 where: bonds (distance) C4'-P energy: -71.789 bonds (distance) P-C4' energy: -83.947 flat angles C4'-P-C4' energy: -82.862 flat angles P-C4'-P energy: -50.702 tors. eta vs tors. theta energy: -77.352 Dist. restrs. and SS energy: 49.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1516.359740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.359740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.381943 (E_RNA) where: Base-Base interactions energy: -1059.789 where: short stacking energy: -453.345 Base-Backbone interact. energy: -2.943 local terms energy: -499.650104 where: bonds (distance) C4'-P energy: -91.868 bonds (distance) P-C4' energy: -82.649 flat angles C4'-P-C4' energy: -101.007 flat angles P-C4'-P energy: -73.664 tors. eta vs tors. theta energy: -150.461 Dist. restrs. and SS energy: 46.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1487.205321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.205321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.866397 (E_RNA) where: Base-Base interactions energy: -1051.878 where: short stacking energy: -457.738 Base-Backbone interact. energy: -2.138 local terms energy: -475.851080 where: bonds (distance) C4'-P energy: -85.612 bonds (distance) P-C4' energy: -85.405 flat angles C4'-P-C4' energy: -101.865 flat angles P-C4'-P energy: -63.295 tors. eta vs tors. theta energy: -139.674 Dist. restrs. and SS energy: 42.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1424.182109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.182109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.794955 (E_RNA) where: Base-Base interactions energy: -986.994 where: short stacking energy: -426.868 Base-Backbone interact. energy: -1.482 local terms energy: -484.319098 where: bonds (distance) C4'-P energy: -86.218 bonds (distance) P-C4' energy: -91.083 flat angles C4'-P-C4' energy: -96.290 flat angles P-C4'-P energy: -72.095 tors. eta vs tors. theta energy: -138.634 Dist. restrs. and SS energy: 48.613 (S_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: 195 Temperature: 1.050000 Total energy: -1386.606119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.606119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.303910 (E_RNA) where: Base-Base interactions energy: -961.665 where: short stacking energy: -399.771 Base-Backbone interact. energy: -0.431 local terms energy: -466.208304 where: bonds (distance) C4'-P energy: -88.194 bonds (distance) P-C4' energy: -87.096 flat angles C4'-P-C4' energy: -88.585 flat angles P-C4'-P energy: -74.254 tors. eta vs tors. theta energy: -128.079 Dist. restrs. and SS energy: 41.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1343.332065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.332065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.278150 (E_RNA) where: Base-Base interactions energy: -930.434 where: short stacking energy: -390.229 Base-Backbone interact. energy: -0.924 local terms energy: -449.920687 where: bonds (distance) C4'-P energy: -78.272 bonds (distance) P-C4' energy: -86.168 flat angles C4'-P-C4' energy: -90.724 flat angles P-C4'-P energy: -67.810 tors. eta vs tors. theta energy: -126.947 Dist. restrs. and SS energy: 37.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1303.875579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.875579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.763634 (E_RNA) where: Base-Base interactions energy: -916.874 where: short stacking energy: -374.476 Base-Backbone interact. energy: -2.169 local terms energy: -424.721155 where: bonds (distance) C4'-P energy: -84.979 bonds (distance) P-C4' energy: -79.734 flat angles C4'-P-C4' energy: -90.091 flat angles P-C4'-P energy: -59.928 tors. eta vs tors. theta energy: -109.989 Dist. restrs. and SS energy: 39.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1257.689237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.689237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.764032 (E_RNA) where: Base-Base interactions energy: -870.773 where: short stacking energy: -362.322 Base-Backbone interact. energy: -1.740 local terms energy: -427.251146 where: bonds (distance) C4'-P energy: -91.754 bonds (distance) P-C4' energy: -71.022 flat angles C4'-P-C4' energy: -89.834 flat angles P-C4'-P energy: -59.728 tors. eta vs tors. theta energy: -114.913 Dist. restrs. and SS energy: 42.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1254.936600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.936600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.572106 (E_RNA) where: Base-Base interactions energy: -894.565 where: short stacking energy: -369.112 Base-Backbone interact. energy: -1.224 local terms energy: -399.782989 where: bonds (distance) C4'-P energy: -76.168 bonds (distance) P-C4' energy: -79.575 flat angles C4'-P-C4' energy: -77.348 flat angles P-C4'-P energy: -50.011 tors. eta vs tors. theta energy: -116.681 Dist. restrs. and SS energy: 40.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1118.875035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.875035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.279590 (E_RNA) where: Base-Base interactions energy: -805.460 where: short stacking energy: -302.647 Base-Backbone interact. energy: 2.990 local terms energy: -359.809687 where: bonds (distance) C4'-P energy: -82.823 bonds (distance) P-C4' energy: -76.063 flat angles C4'-P-C4' energy: -83.154 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -77.379 Dist. restrs. and SS energy: 43.405 (S_DIST_RNA) chem. 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: -1018.555947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.555947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.863334 (E_RNA) where: Base-Base interactions energy: -735.095 where: short stacking energy: -299.656 Base-Backbone interact. energy: -3.125 local terms energy: -328.643092 where: bonds (distance) C4'-P energy: -59.752 bonds (distance) P-C4' energy: -70.224 flat angles C4'-P-C4' energy: -75.763 flat angles P-C4'-P energy: -49.206 tors. eta vs tors. theta energy: -73.698 Dist. restrs. and SS energy: 48.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1526.363737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.363737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.982753 (E_RNA) where: Base-Base interactions energy: -1057.293 where: short stacking energy: -462.201 Base-Backbone interact. energy: -3.546 local terms energy: -506.143578 where: bonds (distance) C4'-P energy: -85.448 bonds (distance) P-C4' energy: -91.328 flat angles C4'-P-C4' energy: -106.277 flat angles P-C4'-P energy: -72.899 tors. eta vs tors. theta energy: -150.192 Dist. restrs. and SS energy: 40.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1475.908471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.908471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.176708 (E_RNA) where: Base-Base interactions energy: -1019.256 where: short stacking energy: -447.671 Base-Backbone interact. energy: -2.755 local terms energy: -496.164914 where: bonds (distance) C4'-P energy: -83.509 bonds (distance) P-C4' energy: -87.341 flat angles C4'-P-C4' energy: -112.168 flat angles P-C4'-P energy: -74.606 tors. eta vs tors. theta energy: -138.541 Dist. restrs. and SS energy: 42.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1423.451105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.451105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.722740 (E_RNA) where: Base-Base interactions energy: -990.605 where: short stacking energy: -436.787 Base-Backbone interact. energy: -0.870 local terms energy: -475.247424 where: bonds (distance) C4'-P energy: -73.519 bonds (distance) P-C4' energy: -96.780 flat angles C4'-P-C4' energy: -102.443 flat angles P-C4'-P energy: -67.707 tors. eta vs tors. theta energy: -134.798 Dist. restrs. and SS energy: 43.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1392.240145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.240145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.500238 (E_RNA) where: Base-Base interactions energy: -962.113 where: short stacking energy: -423.153 Base-Backbone interact. energy: -2.797 local terms energy: -469.589993 where: bonds (distance) C4'-P energy: -87.746 bonds (distance) P-C4' energy: -87.358 flat angles C4'-P-C4' energy: -92.690 flat angles P-C4'-P energy: -73.719 tors. eta vs tors. theta energy: -128.076 Dist. restrs. and SS energy: 42.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1330.959424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.959424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.964448 (E_RNA) where: Base-Base interactions energy: -937.080 where: short stacking energy: -404.742 Base-Backbone interact. energy: -1.342 local terms energy: -439.541942 where: bonds (distance) C4'-P energy: -88.254 bonds (distance) P-C4' energy: -94.243 flat angles C4'-P-C4' energy: -92.621 flat angles P-C4'-P energy: -49.959 tors. eta vs tors. theta energy: -114.465 Dist. restrs. and SS energy: 47.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1301.516849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.516849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.796369 (E_RNA) where: Base-Base interactions energy: -906.329 where: short stacking energy: -383.500 Base-Backbone interact. energy: 0.230 local terms energy: -438.697443 where: bonds (distance) C4'-P energy: -84.258 bonds (distance) P-C4' energy: -77.908 flat angles C4'-P-C4' energy: -96.639 flat angles P-C4'-P energy: -64.023 tors. eta vs tors. theta energy: -115.869 Dist. restrs. and SS energy: 43.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1278.316901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.316901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.252136 (E_RNA) where: Base-Base interactions energy: -887.020 where: short stacking energy: -384.109 Base-Backbone interact. energy: -1.122 local terms energy: -440.110631 where: bonds (distance) C4'-P energy: -87.075 bonds (distance) P-C4' energy: -79.513 flat angles C4'-P-C4' energy: -90.641 flat angles P-C4'-P energy: -67.331 tors. eta vs tors. theta energy: -115.551 Dist. restrs. and SS energy: 49.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1254.548259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.548259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.848084 (E_RNA) where: Base-Base interactions energy: -899.597 where: short stacking energy: -362.910 Base-Backbone interact. energy: -1.823 local terms energy: -397.428429 where: bonds (distance) C4'-P energy: -75.268 bonds (distance) P-C4' energy: -82.199 flat angles C4'-P-C4' energy: -91.632 flat angles P-C4'-P energy: -44.385 tors. eta vs tors. theta energy: -103.944 Dist. restrs. and SS energy: 44.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1124.871313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.871313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.729053 (E_RNA) where: Base-Base interactions energy: -818.290 where: short stacking energy: -315.453 Base-Backbone interact. energy: -0.727 local terms energy: -351.712000 where: bonds (distance) C4'-P energy: -66.812 bonds (distance) P-C4' energy: -65.414 flat angles C4'-P-C4' energy: -82.712 flat angles P-C4'-P energy: -52.838 tors. eta vs tors. theta energy: -83.937 Dist. restrs. and SS energy: 45.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1073.608700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.608700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.304860 (E_RNA) where: Base-Base interactions energy: -734.954 where: short stacking energy: -295.517 Base-Backbone interact. energy: -2.781 local terms energy: -395.570557 where: bonds (distance) C4'-P energy: -75.001 bonds (distance) P-C4' energy: -76.586 flat angles C4'-P-C4' energy: -93.441 flat angles P-C4'-P energy: -57.224 tors. eta vs tors. theta energy: -93.318 Dist. restrs. and SS energy: 59.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1497.936146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.936146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.323406 (E_RNA) where: Base-Base interactions energy: -1057.956 where: short stacking energy: -452.668 Base-Backbone interact. energy: 0.433 local terms energy: -482.800272 where: bonds (distance) C4'-P energy: -75.563 bonds (distance) P-C4' energy: -88.678 flat angles C4'-P-C4' energy: -106.017 flat angles P-C4'-P energy: -64.590 tors. eta vs tors. theta energy: -147.952 Dist. restrs. and SS energy: 42.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1469.704324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.704324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.948227 (E_RNA) where: Base-Base interactions energy: -1013.025 where: short stacking energy: -454.340 Base-Backbone interact. energy: -0.421 local terms energy: -500.502314 where: bonds (distance) C4'-P energy: -89.486 bonds (distance) P-C4' energy: -84.200 flat angles C4'-P-C4' energy: -104.779 flat angles P-C4'-P energy: -80.724 tors. eta vs tors. theta energy: -141.313 Dist. restrs. and SS energy: 44.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1404.450987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.450987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.056732 (E_RNA) where: Base-Base interactions energy: -993.937 where: short stacking energy: -415.600 Base-Backbone interact. energy: -1.883 local terms energy: -455.236660 where: bonds (distance) C4'-P energy: -78.728 bonds (distance) P-C4' energy: -85.610 flat angles C4'-P-C4' energy: -101.768 flat angles P-C4'-P energy: -60.761 tors. eta vs tors. theta energy: -128.369 Dist. restrs. and SS energy: 46.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1368.540072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.540072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.126078 (E_RNA) where: Base-Base interactions energy: -970.823 where: short stacking energy: -403.545 Base-Backbone interact. energy: -1.165 local terms energy: -438.138241 where: bonds (distance) C4'-P energy: -68.741 bonds (distance) P-C4' energy: -89.402 flat angles C4'-P-C4' energy: -96.892 flat angles P-C4'-P energy: -61.587 tors. eta vs tors. theta energy: -121.516 Dist. restrs. and SS energy: 41.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1346.890339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.890339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.313119 (E_RNA) where: Base-Base interactions energy: -952.482 where: short stacking energy: -410.269 Base-Backbone interact. energy: -1.067 local terms energy: -439.763934 where: bonds (distance) C4'-P energy: -76.532 bonds (distance) P-C4' energy: -85.919 flat angles C4'-P-C4' energy: -93.188 flat angles P-C4'-P energy: -57.487 tors. eta vs tors. theta energy: -126.639 Dist. restrs. and SS energy: 46.423 (S_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: 197 Temperature: 1.150000 Total energy: -1294.274374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.274374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.341855 (E_RNA) where: Base-Base interactions energy: -898.340 where: short stacking energy: -380.258 Base-Backbone interact. energy: -1.946 local terms energy: -436.055707 where: bonds (distance) C4'-P energy: -83.525 bonds (distance) P-C4' energy: -92.795 flat angles C4'-P-C4' energy: -98.545 flat angles P-C4'-P energy: -56.912 tors. eta vs tors. theta energy: -104.278 Dist. restrs. and SS energy: 42.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1260.297088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.297088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.640194 (E_RNA) where: Base-Base interactions energy: -903.557 where: short stacking energy: -368.421 Base-Backbone interact. energy: -3.711 local terms energy: -398.372972 where: bonds (distance) C4'-P energy: -70.454 bonds (distance) P-C4' energy: -63.782 flat angles C4'-P-C4' energy: -96.274 flat angles P-C4'-P energy: -56.669 tors. eta vs tors. theta energy: -111.194 Dist. restrs. and SS energy: 45.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1184.252407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.252407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.251992 (E_RNA) where: Base-Base interactions energy: -841.643 where: short stacking energy: -333.856 Base-Backbone interact. energy: -0.298 local terms energy: -386.310717 where: bonds (distance) C4'-P energy: -58.022 bonds (distance) P-C4' energy: -87.053 flat angles C4'-P-C4' energy: -97.671 flat angles P-C4'-P energy: -51.549 tors. eta vs tors. theta energy: -92.016 Dist. restrs. and SS energy: 44.000 (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: 197 Temperature: 1.300000 Total energy: -1122.326862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.326862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.976578 (E_RNA) where: Base-Base interactions energy: -793.400 where: short stacking energy: -335.285 Base-Backbone interact. energy: 4.034 local terms energy: -384.610422 where: bonds (distance) C4'-P energy: -69.676 bonds (distance) P-C4' energy: -84.792 flat angles C4'-P-C4' energy: -83.573 flat angles P-C4'-P energy: -51.012 tors. eta vs tors. theta energy: -95.557 Dist. restrs. and SS energy: 51.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1017.509332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.509332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.920410 (E_RNA) where: Base-Base interactions energy: -742.771 where: short stacking energy: -279.719 Base-Backbone interact. energy: 2.930 local terms energy: -334.080036 where: bonds (distance) C4'-P energy: -57.603 bonds (distance) P-C4' energy: -77.669 flat angles C4'-P-C4' energy: -71.224 flat angles P-C4'-P energy: -52.504 tors. eta vs tors. theta energy: -75.079 Dist. restrs. and SS energy: 56.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1480.343224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.343224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.933220 (E_RNA) where: Base-Base interactions energy: -1031.473 where: short stacking energy: -438.324 Base-Backbone interact. energy: -0.871 local terms energy: -492.589414 where: bonds (distance) C4'-P energy: -86.988 bonds (distance) P-C4' energy: -86.345 flat angles C4'-P-C4' energy: -99.312 flat angles P-C4'-P energy: -83.432 tors. eta vs tors. theta energy: -136.513 Dist. restrs. and SS energy: 44.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1467.892049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.892049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.999685 (E_RNA) where: Base-Base interactions energy: -1032.334 where: short stacking energy: -460.319 Base-Backbone interact. energy: -1.365 local terms energy: -477.299962 where: bonds (distance) C4'-P energy: -79.547 bonds (distance) P-C4' energy: -93.829 flat angles C4'-P-C4' energy: -97.355 flat angles P-C4'-P energy: -62.319 tors. eta vs tors. theta energy: -144.250 Dist. restrs. and SS energy: 43.108 (S_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: 198 Temperature: 1.000000 Total energy: -1440.503555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.503555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.467540 (E_RNA) where: Base-Base interactions energy: -1003.673 where: short stacking energy: -428.329 Base-Backbone interact. energy: -2.605 local terms energy: -479.188781 where: bonds (distance) C4'-P energy: -79.610 bonds (distance) P-C4' energy: -93.809 flat angles C4'-P-C4' energy: -95.365 flat angles P-C4'-P energy: -77.882 tors. eta vs tors. theta energy: -132.523 Dist. restrs. and SS energy: 44.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1384.343200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.343200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.520014 (E_RNA) where: Base-Base interactions energy: -963.401 where: short stacking energy: -416.373 Base-Backbone interact. energy: -1.388 local terms energy: -462.731179 where: bonds (distance) C4'-P energy: -88.043 bonds (distance) P-C4' energy: -88.058 flat angles C4'-P-C4' energy: -96.736 flat angles P-C4'-P energy: -67.439 tors. eta vs tors. theta energy: -122.455 Dist. restrs. and SS energy: 43.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1358.233745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.233745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.420420 (E_RNA) where: Base-Base interactions energy: -938.909 where: short stacking energy: -394.164 Base-Backbone interact. energy: -0.893 local terms energy: -460.617774 where: bonds (distance) C4'-P energy: -87.429 bonds (distance) P-C4' energy: -92.411 flat angles C4'-P-C4' energy: -93.134 flat angles P-C4'-P energy: -72.308 tors. eta vs tors. theta energy: -115.336 Dist. restrs. and SS energy: 42.187 (S_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: 198 Temperature: 1.150000 Total energy: -1296.900554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.900554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.385929 (E_RNA) where: Base-Base interactions energy: -945.470 where: short stacking energy: -392.989 Base-Backbone interact. energy: -2.544 local terms energy: -396.371523 where: bonds (distance) C4'-P energy: -68.369 bonds (distance) P-C4' energy: -68.251 flat angles C4'-P-C4' energy: -87.982 flat angles P-C4'-P energy: -62.625 tors. eta vs tors. theta energy: -109.146 Dist. restrs. and SS energy: 47.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1269.051648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.051648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.947600 (E_RNA) where: Base-Base interactions energy: -883.967 where: short stacking energy: -365.386 Base-Backbone interact. energy: -2.231 local terms energy: -426.749580 where: bonds (distance) C4'-P energy: -89.057 bonds (distance) P-C4' energy: -81.846 flat angles C4'-P-C4' energy: -87.243 flat angles P-C4'-P energy: -59.211 tors. eta vs tors. theta energy: -109.392 Dist. restrs. and SS energy: 43.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1187.300539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.300539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.637851 (E_RNA) where: Base-Base interactions energy: -828.593 where: short stacking energy: -347.237 Base-Backbone interact. energy: -3.227 local terms energy: -396.818468 where: bonds (distance) C4'-P energy: -74.118 bonds (distance) P-C4' energy: -74.411 flat angles C4'-P-C4' energy: -80.199 flat angles P-C4'-P energy: -63.246 tors. eta vs tors. theta energy: -104.844 Dist. restrs. and SS energy: 41.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1140.280995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.280995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.881591 (E_RNA) where: Base-Base interactions energy: -828.308 where: short stacking energy: -347.186 Base-Backbone interact. energy: -0.239 local terms energy: -358.334623 where: bonds (distance) C4'-P energy: -82.101 bonds (distance) P-C4' energy: -62.625 flat angles C4'-P-C4' energy: -73.431 flat angles P-C4'-P energy: -54.444 tors. eta vs tors. theta energy: -85.734 Dist. restrs. and SS energy: 46.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1054.650620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.650620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.871135 (E_RNA) where: Base-Base interactions energy: -731.182 where: short stacking energy: -291.012 Base-Backbone interact. energy: 3.157 local terms energy: -374.846119 where: bonds (distance) C4'-P energy: -77.157 bonds (distance) P-C4' energy: -88.763 flat angles C4'-P-C4' energy: -74.634 flat angles P-C4'-P energy: -55.328 tors. eta vs tors. theta energy: -78.965 Dist. restrs. and SS energy: 48.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1497.409114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.409114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.763695 (E_RNA) where: Base-Base interactions energy: -1056.162 where: short stacking energy: -457.548 Base-Backbone interact. energy: -1.222 local terms energy: -490.380027 where: bonds (distance) C4'-P energy: -96.557 bonds (distance) P-C4' energy: -91.383 flat angles C4'-P-C4' energy: -96.139 flat angles P-C4'-P energy: -69.434 tors. eta vs tors. theta energy: -136.868 Dist. restrs. and SS energy: 50.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1460.039775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.039775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.483473 (E_RNA) where: Base-Base interactions energy: -1022.416 where: short stacking energy: -435.755 Base-Backbone interact. energy: -1.014 local terms energy: -480.052814 where: bonds (distance) C4'-P energy: -95.188 bonds (distance) P-C4' energy: -90.325 flat angles C4'-P-C4' energy: -96.158 flat angles P-C4'-P energy: -65.511 tors. eta vs tors. theta energy: -132.872 Dist. restrs. and SS energy: 43.444 (S_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: 199 Temperature: 1.000000 Total energy: -1427.981863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.981863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.166265 (E_RNA) where: Base-Base interactions energy: -1013.716 where: short stacking energy: -455.814 Base-Backbone interact. energy: -0.272 local terms energy: -460.178193 where: bonds (distance) C4'-P energy: -81.216 bonds (distance) P-C4' energy: -71.510 flat angles C4'-P-C4' energy: -95.590 flat angles P-C4'-P energy: -69.995 tors. eta vs tors. theta energy: -141.867 Dist. restrs. and SS energy: 46.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1387.782325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.782325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.173565 (E_RNA) where: Base-Base interactions energy: -981.239 where: short stacking energy: -421.469 Base-Backbone interact. energy: 0.206 local terms energy: -451.140719 where: bonds (distance) C4'-P energy: -67.010 bonds (distance) P-C4' energy: -84.363 flat angles C4'-P-C4' energy: -101.588 flat angles P-C4'-P energy: -73.572 tors. eta vs tors. theta energy: -124.607 Dist. restrs. and SS energy: 44.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1349.345217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.345217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.244954 (E_RNA) where: Base-Base interactions energy: -963.133 where: short stacking energy: -411.957 Base-Backbone interact. energy: -0.289 local terms energy: -426.823556 where: bonds (distance) C4'-P energy: -78.097 bonds (distance) P-C4' energy: -87.703 flat angles C4'-P-C4' energy: -87.112 flat angles P-C4'-P energy: -53.770 tors. eta vs tors. theta energy: -120.142 Dist. restrs. and SS energy: 40.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1308.252313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.252313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.085294 (E_RNA) where: Base-Base interactions energy: -915.401 where: short stacking energy: -385.776 Base-Backbone interact. energy: -2.170 local terms energy: -433.513705 where: bonds (distance) C4'-P energy: -70.313 bonds (distance) P-C4' energy: -76.612 flat angles C4'-P-C4' energy: -97.804 flat angles P-C4'-P energy: -74.406 tors. eta vs tors. theta energy: -114.379 Dist. restrs. and SS energy: 42.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1298.422868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.422868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.626369 (E_RNA) where: Base-Base interactions energy: -913.425 where: short stacking energy: -376.308 Base-Backbone interact. energy: 0.493 local terms energy: -430.694835 where: bonds (distance) C4'-P energy: -88.363 bonds (distance) P-C4' energy: -82.081 flat angles C4'-P-C4' energy: -93.537 flat angles P-C4'-P energy: -61.117 tors. eta vs tors. theta energy: -105.597 Dist. restrs. and SS energy: 45.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1204.246380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.246380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.947724 (E_RNA) where: Base-Base interactions energy: -856.409 where: short stacking energy: -334.089 Base-Backbone interact. energy: 0.249 local terms energy: -397.788531 where: bonds (distance) C4'-P energy: -85.188 bonds (distance) P-C4' energy: -71.316 flat angles C4'-P-C4' energy: -90.323 flat angles P-C4'-P energy: -55.550 tors. eta vs tors. theta energy: -95.412 Dist. restrs. and SS energy: 49.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1148.311998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.311998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.628623 (E_RNA) where: Base-Base interactions energy: -818.798 where: short stacking energy: -352.675 Base-Backbone interact. energy: -1.180 local terms energy: -370.650265 where: bonds (distance) C4'-P energy: -52.654 bonds (distance) P-C4' energy: -64.399 flat angles C4'-P-C4' energy: -90.361 flat angles P-C4'-P energy: -58.400 tors. eta vs tors. theta energy: -104.837 Dist. restrs. and SS energy: 42.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1007.308930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.308930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.139710 (E_RNA) where: Base-Base interactions energy: -737.443 where: short stacking energy: -284.410 Base-Backbone interact. energy: -1.031 local terms energy: -317.665815 where: bonds (distance) C4'-P energy: -54.294 bonds (distance) P-C4' energy: -66.751 flat angles C4'-P-C4' energy: -70.238 flat angles P-C4'-P energy: -47.245 tors. eta vs tors. theta energy: -79.138 Dist. restrs. and SS energy: 48.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1510.822135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.822135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.827809 (E_RNA) where: Base-Base interactions energy: -1038.676 where: short stacking energy: -466.734 Base-Backbone interact. energy: -3.013 local terms energy: -513.138673 where: bonds (distance) C4'-P energy: -84.328 bonds (distance) P-C4' energy: -103.113 flat angles C4'-P-C4' energy: -107.745 flat angles P-C4'-P energy: -70.152 tors. eta vs tors. theta energy: -147.801 Dist. restrs. and SS energy: 44.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1474.030145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.030145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.074336 (E_RNA) where: Base-Base interactions energy: -1025.335 where: short stacking energy: -435.693 Base-Backbone interact. energy: -5.014 local terms energy: -489.724621 where: bonds (distance) C4'-P energy: -88.733 bonds (distance) P-C4' energy: -90.176 flat angles C4'-P-C4' energy: -103.505 flat angles P-C4'-P energy: -72.835 tors. eta vs tors. theta energy: -134.476 Dist. restrs. and SS energy: 46.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1431.972760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.972760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.809073 (E_RNA) where: Base-Base interactions energy: -1005.420 where: short stacking energy: -449.249 Base-Backbone interact. energy: -0.143 local terms energy: -469.246214 where: bonds (distance) C4'-P energy: -87.318 bonds (distance) P-C4' energy: -80.196 flat angles C4'-P-C4' energy: -92.680 flat angles P-C4'-P energy: -71.677 tors. eta vs tors. theta energy: -137.375 Dist. restrs. and SS energy: 42.836 (S_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: 200 Temperature: 1.050000 Total energy: -1408.502897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.502897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.758844 (E_RNA) where: Base-Base interactions energy: -975.453 where: short stacking energy: -403.176 Base-Backbone interact. energy: -2.375 local terms energy: -475.931009 where: bonds (distance) C4'-P energy: -91.449 bonds (distance) P-C4' energy: -96.748 flat angles C4'-P-C4' energy: -95.866 flat angles P-C4'-P energy: -63.394 tors. eta vs tors. theta energy: -128.474 Dist. restrs. and SS energy: 45.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1381.087584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.087584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.749495 (E_RNA) where: Base-Base interactions energy: -981.113 where: short stacking energy: -407.083 Base-Backbone interact. energy: -2.139 local terms energy: -445.497762 where: bonds (distance) C4'-P energy: -84.361 bonds (distance) P-C4' energy: -85.005 flat angles C4'-P-C4' energy: -90.631 flat angles P-C4'-P energy: -69.131 tors. eta vs tors. theta energy: -116.370 Dist. restrs. and SS energy: 47.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1307.026497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.026497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.240046 (E_RNA) where: Base-Base interactions energy: -912.499 where: short stacking energy: -377.083 Base-Backbone interact. energy: -2.904 local terms energy: -433.836574 where: bonds (distance) C4'-P energy: -82.241 bonds (distance) P-C4' energy: -73.921 flat angles C4'-P-C4' energy: -97.594 flat angles P-C4'-P energy: -60.848 tors. eta vs tors. theta energy: -119.232 Dist. restrs. and SS energy: 42.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1285.361220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.361220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.460365 (E_RNA) where: Base-Base interactions energy: -908.511 where: short stacking energy: -371.797 Base-Backbone interact. energy: 1.403 local terms energy: -426.351770 where: bonds (distance) C4'-P energy: -79.910 bonds (distance) P-C4' energy: -80.086 flat angles C4'-P-C4' energy: -88.681 flat angles P-C4'-P energy: -57.804 tors. eta vs tors. theta energy: -119.870 Dist. restrs. and SS energy: 48.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1218.653867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.653867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.396474 (E_RNA) where: Base-Base interactions energy: -892.542 where: short stacking energy: -361.224 Base-Backbone interact. energy: -1.173 local terms energy: -370.681011 where: bonds (distance) C4'-P energy: -74.308 bonds (distance) P-C4' energy: -68.837 flat angles C4'-P-C4' energy: -86.429 flat angles P-C4'-P energy: -36.755 tors. eta vs tors. theta energy: -104.352 Dist. restrs. and SS energy: 45.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1173.868819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.868819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.005045 (E_RNA) where: Base-Base interactions energy: -833.962 where: short stacking energy: -353.247 Base-Backbone interact. energy: -1.680 local terms energy: -386.363518 where: bonds (distance) C4'-P energy: -68.362 bonds (distance) P-C4' energy: -78.946 flat angles C4'-P-C4' energy: -85.700 flat angles P-C4'-P energy: -60.117 tors. eta vs tors. theta energy: -93.238 Dist. restrs. and SS energy: 48.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1048.095610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.095610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.268845 (E_RNA) where: Base-Base interactions energy: -737.831 where: short stacking energy: -307.037 Base-Backbone interact. energy: 0.980 local terms energy: -363.417843 where: bonds (distance) C4'-P energy: -72.653 bonds (distance) P-C4' energy: -77.055 flat angles C4'-P-C4' energy: -80.212 flat angles P-C4'-P energy: -45.642 tors. eta vs tors. theta energy: -87.855 Dist. restrs. and SS energy: 52.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1492.912003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.912003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.832807 (E_RNA) where: Base-Base interactions energy: -1033.095 where: short stacking energy: -433.003 Base-Backbone interact. energy: -0.936 local terms energy: -497.802071 where: bonds (distance) C4'-P energy: -91.800 bonds (distance) P-C4' energy: -85.804 flat angles C4'-P-C4' energy: -103.268 flat angles P-C4'-P energy: -76.308 tors. eta vs tors. theta energy: -140.622 Dist. restrs. and SS energy: 38.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1467.989239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.989239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.966935 (E_RNA) where: Base-Base interactions energy: -1019.337 where: short stacking energy: -439.663 Base-Backbone interact. energy: -0.251 local terms energy: -493.378758 where: bonds (distance) C4'-P energy: -94.901 bonds (distance) P-C4' energy: -99.003 flat angles C4'-P-C4' energy: -100.012 flat angles P-C4'-P energy: -63.344 tors. eta vs tors. theta energy: -136.119 Dist. restrs. and SS energy: 44.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1405.749225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.749225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.016585 (E_RNA) where: Base-Base interactions energy: -989.843 where: short stacking energy: -407.719 Base-Backbone interact. energy: -1.526 local terms energy: -458.647628 where: bonds (distance) C4'-P energy: -83.260 bonds (distance) P-C4' energy: -72.276 flat angles C4'-P-C4' energy: -103.178 flat angles P-C4'-P energy: -69.409 tors. eta vs tors. theta energy: -130.525 Dist. restrs. and SS energy: 44.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1374.103500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.103500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.766566 (E_RNA) where: Base-Base interactions energy: -956.393 where: short stacking energy: -389.475 Base-Backbone interact. energy: -2.817 local terms energy: -459.556108 where: bonds (distance) C4'-P energy: -82.048 bonds (distance) P-C4' energy: -91.431 flat angles C4'-P-C4' energy: -99.842 flat angles P-C4'-P energy: -67.326 tors. eta vs tors. theta energy: -118.910 Dist. restrs. and SS energy: 44.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1340.348560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.348560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.435743 (E_RNA) where: Base-Base interactions energy: -924.946 where: short stacking energy: -392.006 Base-Backbone interact. energy: 2.363 local terms energy: -458.852153 where: bonds (distance) C4'-P energy: -81.996 bonds (distance) P-C4' energy: -96.669 flat angles C4'-P-C4' energy: -94.688 flat angles P-C4'-P energy: -61.968 tors. eta vs tors. theta energy: -123.531 Dist. restrs. and SS energy: 41.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1335.154774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.154774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.728120 (E_RNA) where: Base-Base interactions energy: -945.533 where: short stacking energy: -394.323 Base-Backbone interact. energy: -2.916 local terms energy: -428.278273 where: bonds (distance) C4'-P energy: -72.004 bonds (distance) P-C4' energy: -82.846 flat angles C4'-P-C4' energy: -90.751 flat angles P-C4'-P energy: -71.544 tors. eta vs tors. theta energy: -111.133 Dist. restrs. and SS energy: 41.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1254.434752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.434752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.350307 (E_RNA) where: Base-Base interactions energy: -884.258 where: short stacking energy: -364.907 Base-Backbone interact. energy: 1.118 local terms energy: -416.209990 where: bonds (distance) C4'-P energy: -86.222 bonds (distance) P-C4' energy: -77.729 flat angles C4'-P-C4' energy: -83.141 flat angles P-C4'-P energy: -63.198 tors. eta vs tors. theta energy: -105.920 Dist. restrs. and SS energy: 44.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1194.602197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.602197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.829219 (E_RNA) where: Base-Base interactions energy: -845.386 where: short stacking energy: -359.925 Base-Backbone interact. energy: 0.707 local terms energy: -392.149358 where: bonds (distance) C4'-P energy: -71.336 bonds (distance) P-C4' energy: -73.689 flat angles C4'-P-C4' energy: -91.585 flat angles P-C4'-P energy: -56.526 tors. eta vs tors. theta energy: -99.013 Dist. restrs. and SS energy: 42.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1115.738506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.738506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.011294 (E_RNA) where: Base-Base interactions energy: -799.126 where: short stacking energy: -323.324 Base-Backbone interact. energy: -1.785 local terms energy: -358.101168 where: bonds (distance) C4'-P energy: -80.275 bonds (distance) P-C4' energy: -65.406 flat angles C4'-P-C4' energy: -74.026 flat angles P-C4'-P energy: -44.794 tors. eta vs tors. theta energy: -93.600 Dist. restrs. and SS energy: 43.273 (S_DIST_RNA) chem. 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: -986.863802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.863802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.927128 (E_RNA) where: Base-Base interactions energy: -698.332 where: short stacking energy: -276.767 Base-Backbone interact. energy: 1.405 local terms energy: -336.000346 where: bonds (distance) C4'-P energy: -77.773 bonds (distance) P-C4' energy: -67.159 flat angles C4'-P-C4' energy: -81.450 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -72.771 Dist. restrs. and SS energy: 46.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1492.450940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.450940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.550196 (E_RNA) where: Base-Base interactions energy: -1051.500 where: short stacking energy: -454.188 Base-Backbone interact. energy: -1.611 local terms energy: -483.439737 where: bonds (distance) C4'-P energy: -79.973 bonds (distance) P-C4' energy: -95.082 flat angles C4'-P-C4' energy: -111.664 flat angles P-C4'-P energy: -59.525 tors. eta vs tors. theta energy: -137.196 Dist. restrs. and SS energy: 44.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1495.070527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.070527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.490572 (E_RNA) where: Base-Base interactions energy: -1041.786 where: short stacking energy: -440.258 Base-Backbone interact. energy: -0.155 local terms energy: -494.549549 where: bonds (distance) C4'-P energy: -92.578 bonds (distance) P-C4' energy: -94.352 flat angles C4'-P-C4' energy: -99.126 flat angles P-C4'-P energy: -70.713 tors. eta vs tors. theta energy: -137.780 Dist. restrs. and SS energy: 41.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1452.828202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.828202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.446821 (E_RNA) where: Base-Base interactions energy: -1022.843 where: short stacking energy: -432.814 Base-Backbone interact. energy: -0.646 local terms energy: -473.957995 where: bonds (distance) C4'-P energy: -89.845 bonds (distance) P-C4' energy: -86.146 flat angles C4'-P-C4' energy: -101.713 flat angles P-C4'-P energy: -67.730 tors. eta vs tors. theta energy: -128.524 Dist. restrs. and SS energy: 44.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1374.830232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.830232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.665838 (E_RNA) where: Base-Base interactions energy: -964.002 where: short stacking energy: -402.893 Base-Backbone interact. energy: -0.738 local terms energy: -455.926174 where: bonds (distance) C4'-P energy: -76.325 bonds (distance) P-C4' energy: -92.110 flat angles C4'-P-C4' energy: -95.560 flat angles P-C4'-P energy: -66.111 tors. eta vs tors. theta energy: -125.820 Dist. restrs. and SS energy: 45.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1331.798762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.798762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.259885 (E_RNA) where: Base-Base interactions energy: -955.390 where: short stacking energy: -395.913 Base-Backbone interact. energy: -0.242 local terms energy: -424.628128 where: bonds (distance) C4'-P energy: -76.382 bonds (distance) P-C4' energy: -75.934 flat angles C4'-P-C4' energy: -89.135 flat angles P-C4'-P energy: -58.745 tors. eta vs tors. theta energy: -124.432 Dist. restrs. and SS energy: 48.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1300.914118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.914118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.586036 (E_RNA) where: Base-Base interactions energy: -939.498 where: short stacking energy: -403.958 Base-Backbone interact. energy: -1.845 local terms energy: -406.243687 where: bonds (distance) C4'-P energy: -72.488 bonds (distance) P-C4' energy: -68.628 flat angles C4'-P-C4' energy: -88.597 flat angles P-C4'-P energy: -58.028 tors. eta vs tors. theta energy: -118.503 Dist. restrs. and SS energy: 46.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1236.040882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.040882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.030094 (E_RNA) where: Base-Base interactions energy: -887.070 where: short stacking energy: -352.758 Base-Backbone interact. energy: 2.035 local terms energy: -394.994686 where: bonds (distance) C4'-P energy: -67.142 bonds (distance) P-C4' energy: -87.793 flat angles C4'-P-C4' energy: -85.217 flat angles P-C4'-P energy: -56.530 tors. eta vs tors. theta energy: -98.313 Dist. restrs. and SS energy: 43.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1210.607357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.607357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.311011 (E_RNA) where: Base-Base interactions energy: -853.018 where: short stacking energy: -368.223 Base-Backbone interact. energy: -0.037 local terms energy: -400.256765 where: bonds (distance) C4'-P energy: -74.964 bonds (distance) P-C4' energy: -77.137 flat angles C4'-P-C4' energy: -80.740 flat angles P-C4'-P energy: -57.947 tors. eta vs tors. theta energy: -109.469 Dist. restrs. and SS energy: 42.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1144.697251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.697251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.724634 (E_RNA) where: Base-Base interactions energy: -801.669 where: short stacking energy: -318.330 Base-Backbone interact. energy: -0.360 local terms energy: -386.695246 where: bonds (distance) C4'-P energy: -85.400 bonds (distance) P-C4' energy: -80.954 flat angles C4'-P-C4' energy: -74.419 flat angles P-C4'-P energy: -61.075 tors. eta vs tors. theta energy: -84.848 Dist. restrs. and SS energy: 44.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1030.687844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.687844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.650884 (E_RNA) where: Base-Base interactions energy: -737.290 where: short stacking energy: -298.063 Base-Backbone interact. energy: 8.747 local terms energy: -361.107616 where: bonds (distance) C4'-P energy: -79.042 bonds (distance) P-C4' energy: -75.331 flat angles C4'-P-C4' energy: -76.900 flat angles P-C4'-P energy: -43.720 tors. eta vs tors. theta energy: -86.115 Dist. restrs. and SS energy: 58.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1494.850397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.850397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.108761 (E_RNA) where: Base-Base interactions energy: -1015.275 where: short stacking energy: -436.148 Base-Backbone interact. energy: -3.040 local terms energy: -518.793489 where: bonds (distance) C4'-P energy: -91.592 bonds (distance) P-C4' energy: -104.811 flat angles C4'-P-C4' energy: -106.906 flat angles P-C4'-P energy: -79.543 tors. eta vs tors. theta energy: -135.942 Dist. restrs. and SS energy: 42.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1515.120233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.120233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.285482 (E_RNA) where: Base-Base interactions energy: -1039.554 where: short stacking energy: -448.084 Base-Backbone interact. energy: -1.424 local terms energy: -515.307493 where: bonds (distance) C4'-P energy: -87.178 bonds (distance) P-C4' energy: -101.416 flat angles C4'-P-C4' energy: -105.406 flat angles P-C4'-P energy: -76.288 tors. eta vs tors. theta energy: -145.020 Dist. restrs. and SS energy: 41.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1440.942437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.942437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.906860 (E_RNA) where: Base-Base interactions energy: -1014.061 where: short stacking energy: -420.268 Base-Backbone interact. energy: 1.888 local terms energy: -470.733715 where: bonds (distance) C4'-P energy: -95.401 bonds (distance) P-C4' energy: -77.245 flat angles C4'-P-C4' energy: -100.214 flat angles P-C4'-P energy: -68.092 tors. eta vs tors. theta energy: -129.782 Dist. restrs. and SS energy: 41.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1386.690041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.690041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.033265 (E_RNA) where: Base-Base interactions energy: -974.483 where: short stacking energy: -401.677 Base-Backbone interact. energy: -1.089 local terms energy: -453.461096 where: bonds (distance) C4'-P energy: -81.891 bonds (distance) P-C4' energy: -86.779 flat angles C4'-P-C4' energy: -88.569 flat angles P-C4'-P energy: -71.915 tors. eta vs tors. theta energy: -124.308 Dist. restrs. and SS energy: 42.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1344.568910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.568910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.081575 (E_RNA) where: Base-Base interactions energy: -961.542 where: short stacking energy: -407.834 Base-Backbone interact. energy: -2.367 local terms energy: -431.172305 where: bonds (distance) C4'-P energy: -68.720 bonds (distance) P-C4' energy: -78.282 flat angles C4'-P-C4' energy: -95.262 flat angles P-C4'-P energy: -67.912 tors. eta vs tors. theta energy: -120.996 Dist. restrs. and SS energy: 50.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1317.434597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.434597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.901344 (E_RNA) where: Base-Base interactions energy: -950.197 where: short stacking energy: -391.710 Base-Backbone interact. energy: 3.252 local terms energy: -414.956654 where: bonds (distance) C4'-P energy: -75.099 bonds (distance) P-C4' energy: -74.837 flat angles C4'-P-C4' energy: -87.233 flat angles P-C4'-P energy: -54.277 tors. eta vs tors. theta energy: -123.510 Dist. restrs. and SS energy: 44.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1257.841403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.841403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.071355 (E_RNA) where: Base-Base interactions energy: -897.493 where: short stacking energy: -370.474 Base-Backbone interact. energy: 0.657 local terms energy: -408.234632 where: bonds (distance) C4'-P energy: -55.282 bonds (distance) P-C4' energy: -75.296 flat angles C4'-P-C4' energy: -89.145 flat angles P-C4'-P energy: -68.730 tors. eta vs tors. theta energy: -119.782 Dist. restrs. and SS energy: 47.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1212.050279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.050279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.241530 (E_RNA) where: Base-Base interactions energy: -864.186 where: short stacking energy: -369.072 Base-Backbone interact. energy: -0.683 local terms energy: -390.372197 where: bonds (distance) C4'-P energy: -67.507 bonds (distance) P-C4' energy: -82.704 flat angles C4'-P-C4' energy: -69.359 flat angles P-C4'-P energy: -65.296 tors. eta vs tors. theta energy: -105.506 Dist. restrs. and SS energy: 43.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1110.222729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.222729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.377746 (E_RNA) where: Base-Base interactions energy: -773.536 where: short stacking energy: -317.627 Base-Backbone interact. energy: 1.042 local terms energy: -379.883947 where: bonds (distance) C4'-P energy: -80.860 bonds (distance) P-C4' energy: -82.503 flat angles C4'-P-C4' energy: -80.037 flat angles P-C4'-P energy: -41.798 tors. eta vs tors. theta energy: -94.686 Dist. restrs. and SS energy: 42.155 (S_DIST_RNA) chem. 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: -1014.713884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.713884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.889451 (E_RNA) where: Base-Base interactions energy: -738.978 where: short stacking energy: -288.351 Base-Backbone interact. energy: -0.022 local terms energy: -332.889074 where: bonds (distance) C4'-P energy: -69.184 bonds (distance) P-C4' energy: -63.444 flat angles C4'-P-C4' energy: -84.867 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -74.534 Dist. restrs. and SS energy: 57.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1493.127729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.127729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.518217 (E_RNA) where: Base-Base interactions energy: -1043.973 where: short stacking energy: -460.792 Base-Backbone interact. energy: -1.701 local terms energy: -487.844352 where: bonds (distance) C4'-P energy: -82.636 bonds (distance) P-C4' energy: -97.186 flat angles C4'-P-C4' energy: -103.859 flat angles P-C4'-P energy: -61.335 tors. eta vs tors. theta energy: -142.828 Dist. restrs. and SS energy: 40.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1476.682270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.682270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.158096 (E_RNA) where: Base-Base interactions energy: -1049.662 where: short stacking energy: -460.898 Base-Backbone interact. energy: 0.361 local terms energy: -468.857589 where: bonds (distance) C4'-P energy: -75.622 bonds (distance) P-C4' energy: -88.869 flat angles C4'-P-C4' energy: -98.994 flat angles P-C4'-P energy: -64.972 tors. eta vs tors. theta energy: -140.401 Dist. restrs. and SS energy: 41.476 (S_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: 204 Temperature: 1.000000 Total energy: -1437.268219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.268219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.121804 (E_RNA) where: Base-Base interactions energy: -1024.545 where: short stacking energy: -442.148 Base-Backbone interact. energy: -1.173 local terms energy: -455.403123 where: bonds (distance) C4'-P energy: -85.860 bonds (distance) P-C4' energy: -84.071 flat angles C4'-P-C4' energy: -87.241 flat angles P-C4'-P energy: -62.533 tors. eta vs tors. theta energy: -135.698 Dist. restrs. and SS energy: 43.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1394.609365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.609365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.914604 (E_RNA) where: Base-Base interactions energy: -965.706 where: short stacking energy: -393.971 Base-Backbone interact. energy: -0.797 local terms energy: -469.412080 where: bonds (distance) C4'-P energy: -90.484 bonds (distance) P-C4' energy: -93.235 flat angles C4'-P-C4' energy: -82.798 flat angles P-C4'-P energy: -74.532 tors. eta vs tors. theta energy: -128.363 Dist. restrs. and SS energy: 41.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1344.336426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.336426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.141062 (E_RNA) where: Base-Base interactions energy: -947.611 where: short stacking energy: -410.399 Base-Backbone interact. energy: -0.425 local terms energy: -443.105136 where: bonds (distance) C4'-P energy: -80.789 bonds (distance) P-C4' energy: -70.642 flat angles C4'-P-C4' energy: -98.156 flat angles P-C4'-P energy: -70.089 tors. eta vs tors. theta energy: -123.428 Dist. restrs. and SS energy: 46.805 (S_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: 204 Temperature: 1.150000 Total energy: -1296.804183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.804183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.290645 (E_RNA) where: Base-Base interactions energy: -930.926 where: short stacking energy: -390.395 Base-Backbone interact. energy: -0.927 local terms energy: -404.437339 where: bonds (distance) C4'-P energy: -68.610 bonds (distance) P-C4' energy: -88.126 flat angles C4'-P-C4' energy: -81.353 flat angles P-C4'-P energy: -49.654 tors. eta vs tors. theta energy: -116.694 Dist. restrs. and SS energy: 39.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1199.304430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.304430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.398153 (E_RNA) where: Base-Base interactions energy: -834.022 where: short stacking energy: -356.687 Base-Backbone interact. energy: -1.903 local terms energy: -409.473007 where: bonds (distance) C4'-P energy: -80.192 bonds (distance) P-C4' energy: -83.504 flat angles C4'-P-C4' energy: -82.711 flat angles P-C4'-P energy: -63.537 tors. eta vs tors. theta energy: -99.529 Dist. restrs. and SS energy: 46.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1193.080125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.080125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.113782 (E_RNA) where: Base-Base interactions energy: -847.832 where: short stacking energy: -335.993 Base-Backbone interact. energy: -1.446 local terms energy: -396.835571 where: bonds (distance) C4'-P energy: -64.513 bonds (distance) P-C4' energy: -79.710 flat angles C4'-P-C4' energy: -84.245 flat angles P-C4'-P energy: -59.260 tors. eta vs tors. theta energy: -109.108 Dist. restrs. and SS energy: 53.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1140.978550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.978550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.996644 (E_RNA) where: Base-Base interactions energy: -816.817 where: short stacking energy: -325.704 Base-Backbone interact. energy: -0.603 local terms energy: -370.576721 where: bonds (distance) C4'-P energy: -63.912 bonds (distance) P-C4' energy: -81.614 flat angles C4'-P-C4' energy: -77.314 flat angles P-C4'-P energy: -45.512 tors. eta vs tors. theta energy: -102.224 Dist. restrs. and SS energy: 47.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1114.248916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.248916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.510385 (E_RNA) where: Base-Base interactions energy: -824.615 where: short stacking energy: -330.349 Base-Backbone interact. energy: -0.168 local terms energy: -347.727025 where: bonds (distance) C4'-P energy: -65.015 bonds (distance) P-C4' energy: -64.125 flat angles C4'-P-C4' energy: -75.293 flat angles P-C4'-P energy: -52.996 tors. eta vs tors. theta energy: -90.299 Dist. restrs. and SS energy: 58.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1519.010706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.010706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.583649 (E_RNA) where: Base-Base interactions energy: -1072.853 where: short stacking energy: -474.211 Base-Backbone interact. energy: -2.054 local terms energy: -492.675861 where: bonds (distance) C4'-P energy: -87.056 bonds (distance) P-C4' energy: -90.674 flat angles C4'-P-C4' energy: -101.915 flat angles P-C4'-P energy: -69.177 tors. eta vs tors. theta energy: -143.853 Dist. restrs. and SS energy: 48.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1475.798907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.798907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.406893 (E_RNA) where: Base-Base interactions energy: -1039.143 where: short stacking energy: -433.455 Base-Backbone interact. energy: -1.254 local terms energy: -483.009729 where: bonds (distance) C4'-P energy: -90.525 bonds (distance) P-C4' energy: -82.925 flat angles C4'-P-C4' energy: -108.213 flat angles P-C4'-P energy: -69.257 tors. eta vs tors. theta energy: -132.090 Dist. restrs. and SS energy: 47.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1439.788510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.788510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.528140 (E_RNA) where: Base-Base interactions energy: -1029.266 where: short stacking energy: -437.780 Base-Backbone interact. energy: -1.564 local terms energy: -453.697867 where: bonds (distance) C4'-P energy: -81.249 bonds (distance) P-C4' energy: -84.753 flat angles C4'-P-C4' energy: -90.958 flat angles P-C4'-P energy: -64.208 tors. eta vs tors. theta energy: -132.530 Dist. restrs. and SS energy: 44.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1408.529121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.529121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.470302 (E_RNA) where: Base-Base interactions energy: -1015.850 where: short stacking energy: -435.411 Base-Backbone interact. energy: 0.479 local terms energy: -436.098449 where: bonds (distance) C4'-P energy: -71.086 bonds (distance) P-C4' energy: -79.702 flat angles C4'-P-C4' energy: -92.764 flat angles P-C4'-P energy: -65.217 tors. eta vs tors. theta energy: -127.331 Dist. restrs. and SS energy: 42.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1374.982142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.982142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.853384 (E_RNA) where: Base-Base interactions energy: -970.803 where: short stacking energy: -411.440 Base-Backbone interact. energy: -2.179 local terms energy: -451.870944 where: bonds (distance) C4'-P energy: -80.766 bonds (distance) P-C4' energy: -80.178 flat angles C4'-P-C4' energy: -97.280 flat angles P-C4'-P energy: -70.148 tors. eta vs tors. theta energy: -123.499 Dist. restrs. and SS energy: 49.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1333.959637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.959637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.043712 (E_RNA) where: Base-Base interactions energy: -945.240 where: short stacking energy: -402.872 Base-Backbone interact. energy: 0.063 local terms energy: -435.866367 where: bonds (distance) C4'-P energy: -87.328 bonds (distance) P-C4' energy: -72.392 flat angles C4'-P-C4' energy: -94.074 flat angles P-C4'-P energy: -52.937 tors. eta vs tors. theta energy: -129.136 Dist. restrs. and SS energy: 47.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1224.186923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.186923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.414824 (E_RNA) where: Base-Base interactions energy: -884.217 where: short stacking energy: -361.452 Base-Backbone interact. energy: -2.037 local terms energy: -382.160387 where: bonds (distance) C4'-P energy: -75.277 bonds (distance) P-C4' energy: -74.169 flat angles C4'-P-C4' energy: -76.615 flat angles P-C4'-P energy: -51.669 tors. eta vs tors. theta energy: -104.430 Dist. restrs. and SS energy: 44.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1197.404906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.404906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.361233 (E_RNA) where: Base-Base interactions energy: -854.374 where: short stacking energy: -375.502 Base-Backbone interact. energy: 1.762 local terms energy: -380.748688 where: bonds (distance) C4'-P energy: -66.805 bonds (distance) P-C4' energy: -63.684 flat angles C4'-P-C4' energy: -74.939 flat angles P-C4'-P energy: -63.625 tors. eta vs tors. theta energy: -111.697 Dist. restrs. and SS energy: 35.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1138.844462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.844462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.953152 (E_RNA) where: Base-Base interactions energy: -811.640 where: short stacking energy: -313.857 Base-Backbone interact. energy: 0.186 local terms energy: -369.498895 where: bonds (distance) C4'-P energy: -78.400 bonds (distance) P-C4' energy: -60.008 flat angles C4'-P-C4' energy: -78.649 flat angles P-C4'-P energy: -50.899 tors. eta vs tors. theta energy: -101.543 Dist. restrs. and SS energy: 42.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1061.510775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.510775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.101061 (E_RNA) where: Base-Base interactions energy: -756.783 where: short stacking energy: -297.092 Base-Backbone interact. energy: -2.434 local terms energy: -351.884118 where: bonds (distance) C4'-P energy: -70.510 bonds (distance) P-C4' energy: -61.827 flat angles C4'-P-C4' energy: -82.141 flat angles P-C4'-P energy: -49.618 tors. eta vs tors. theta energy: -87.788 Dist. restrs. and SS energy: 49.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1525.054021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.054021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.546917 (E_RNA) where: Base-Base interactions energy: -1060.913 where: short stacking energy: -462.278 Base-Backbone interact. energy: -2.368 local terms energy: -507.266108 where: bonds (distance) C4'-P energy: -85.666 bonds (distance) P-C4' energy: -99.022 flat angles C4'-P-C4' energy: -104.165 flat angles P-C4'-P energy: -70.484 tors. eta vs tors. theta energy: -147.928 Dist. restrs. and SS energy: 45.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1483.893297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.893297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.916480 (E_RNA) where: Base-Base interactions energy: -1036.627 where: short stacking energy: -434.393 Base-Backbone interact. energy: -0.745 local terms energy: -495.544623 where: bonds (distance) C4'-P energy: -95.286 bonds (distance) P-C4' energy: -83.807 flat angles C4'-P-C4' energy: -109.088 flat angles P-C4'-P energy: -68.100 tors. eta vs tors. theta energy: -139.264 Dist. restrs. and SS energy: 49.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1474.689989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.689989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.817179 (E_RNA) where: Base-Base interactions energy: -1038.162 where: short stacking energy: -461.096 Base-Backbone interact. energy: -0.860 local terms energy: -478.794864 where: bonds (distance) C4'-P energy: -83.165 bonds (distance) P-C4' energy: -96.191 flat angles C4'-P-C4' energy: -105.219 flat angles P-C4'-P energy: -62.389 tors. eta vs tors. theta energy: -131.830 Dist. restrs. and SS energy: 43.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1412.508664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.508664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.249702 (E_RNA) where: Base-Base interactions energy: -997.326 where: short stacking energy: -416.862 Base-Backbone interact. energy: 0.994 local terms energy: -463.918356 where: bonds (distance) C4'-P energy: -92.815 bonds (distance) P-C4' energy: -78.968 flat angles C4'-P-C4' energy: -101.548 flat angles P-C4'-P energy: -68.302 tors. eta vs tors. theta energy: -122.286 Dist. restrs. and SS energy: 47.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1361.301945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.301945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.178921 (E_RNA) where: Base-Base interactions energy: -944.311 where: short stacking energy: -410.647 Base-Backbone interact. energy: -4.581 local terms energy: -452.286848 where: bonds (distance) C4'-P energy: -73.339 bonds (distance) P-C4' energy: -83.871 flat angles C4'-P-C4' energy: -104.297 flat angles P-C4'-P energy: -65.437 tors. eta vs tors. theta energy: -125.344 Dist. restrs. and SS energy: 39.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1312.931982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.931982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.852986 (E_RNA) where: Base-Base interactions energy: -915.140 where: short stacking energy: -380.104 Base-Backbone interact. energy: -0.167 local terms energy: -441.545954 where: bonds (distance) C4'-P energy: -86.785 bonds (distance) P-C4' energy: -74.274 flat angles C4'-P-C4' energy: -89.294 flat angles P-C4'-P energy: -68.396 tors. eta vs tors. theta energy: -122.797 Dist. restrs. and SS energy: 43.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1271.834146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.834146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.995619 (E_RNA) where: Base-Base interactions energy: -909.760 where: short stacking energy: -398.407 Base-Backbone interact. energy: -1.714 local terms energy: -405.521772 where: bonds (distance) C4'-P energy: -70.713 bonds (distance) P-C4' energy: -59.913 flat angles C4'-P-C4' energy: -90.238 flat angles P-C4'-P energy: -69.356 tors. eta vs tors. theta energy: -115.302 Dist. restrs. and SS energy: 45.161 (S_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: 206 Temperature: 1.250000 Total energy: -1183.124671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.124671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.485549 (E_RNA) where: Base-Base interactions energy: -850.959 where: short stacking energy: -348.353 Base-Backbone interact. energy: 2.227 local terms energy: -382.753082 where: bonds (distance) C4'-P energy: -68.236 bonds (distance) P-C4' energy: -79.277 flat angles C4'-P-C4' energy: -80.164 flat angles P-C4'-P energy: -62.605 tors. eta vs tors. theta energy: -92.471 Dist. restrs. and SS energy: 48.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1145.864907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.864907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.131145 (E_RNA) where: Base-Base interactions energy: -798.426 where: short stacking energy: -313.668 Base-Backbone interact. energy: -3.489 local terms energy: -386.216491 where: bonds (distance) C4'-P energy: -74.034 bonds (distance) P-C4' energy: -78.172 flat angles C4'-P-C4' energy: -85.633 flat angles P-C4'-P energy: -59.561 tors. eta vs tors. theta energy: -88.816 Dist. restrs. and SS energy: 42.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1031.933654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.933654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.780974 (E_RNA) where: Base-Base interactions energy: -724.459 where: short stacking energy: -292.008 Base-Backbone interact. energy: -0.458 local terms energy: -364.864641 where: bonds (distance) C4'-P energy: -63.251 bonds (distance) P-C4' energy: -83.245 flat angles C4'-P-C4' energy: -88.007 flat angles P-C4'-P energy: -46.292 tors. eta vs tors. theta energy: -84.070 Dist. restrs. and SS energy: 57.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1538.511110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.511110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.645962 (E_RNA) where: Base-Base interactions energy: -1096.025 where: short stacking energy: -475.958 Base-Backbone interact. energy: -4.261 local terms energy: -483.359375 where: bonds (distance) C4'-P energy: -76.044 bonds (distance) P-C4' energy: -93.950 flat angles C4'-P-C4' energy: -108.461 flat angles P-C4'-P energy: -70.272 tors. eta vs tors. theta energy: -134.633 Dist. restrs. and SS energy: 45.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1470.885446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.885446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.439116 (E_RNA) where: Base-Base interactions energy: -1044.033 where: short stacking energy: -449.539 Base-Backbone interact. energy: -1.604 local terms energy: -468.801970 where: bonds (distance) C4'-P energy: -94.939 bonds (distance) P-C4' energy: -90.152 flat angles C4'-P-C4' energy: -88.427 flat angles P-C4'-P energy: -69.875 tors. eta vs tors. theta energy: -125.408 Dist. restrs. and SS energy: 43.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1445.787885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.787885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.461666 (E_RNA) where: Base-Base interactions energy: -1021.837 where: short stacking energy: -437.785 Base-Backbone interact. energy: -1.763 local terms energy: -466.861711 where: bonds (distance) C4'-P energy: -71.004 bonds (distance) P-C4' energy: -82.144 flat angles C4'-P-C4' energy: -105.998 flat angles P-C4'-P energy: -72.291 tors. eta vs tors. theta energy: -135.425 Dist. restrs. and SS energy: 44.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1402.517784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.517784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.198633 (E_RNA) where: Base-Base interactions energy: -988.423 where: short stacking energy: -426.022 Base-Backbone interact. energy: -1.645 local terms energy: -458.130125 where: bonds (distance) C4'-P energy: -73.890 bonds (distance) P-C4' energy: -85.273 flat angles C4'-P-C4' energy: -97.825 flat angles P-C4'-P energy: -72.799 tors. eta vs tors. theta energy: -128.343 Dist. restrs. and SS energy: 45.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1333.259476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.259476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.396655 (E_RNA) where: Base-Base interactions energy: -963.550 where: short stacking energy: -398.276 Base-Backbone interact. energy: -3.257 local terms energy: -409.589783 where: bonds (distance) C4'-P energy: -68.812 bonds (distance) P-C4' energy: -82.566 flat angles C4'-P-C4' energy: -100.059 flat angles P-C4'-P energy: -51.624 tors. eta vs tors. theta energy: -106.529 Dist. restrs. and SS energy: 43.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1273.411718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.411718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.734100 (E_RNA) where: Base-Base interactions energy: -896.789 where: short stacking energy: -373.070 Base-Backbone interact. energy: 3.993 local terms energy: -427.938452 where: bonds (distance) C4'-P energy: -83.159 bonds (distance) P-C4' energy: -83.987 flat angles C4'-P-C4' energy: -90.667 flat angles P-C4'-P energy: -65.007 tors. eta vs tors. theta energy: -105.119 Dist. restrs. and SS energy: 47.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1272.958468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.958468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.606502 (E_RNA) where: Base-Base interactions energy: -897.271 where: short stacking energy: -388.538 Base-Backbone interact. energy: 0.078 local terms energy: -420.413252 where: bonds (distance) C4'-P energy: -66.625 bonds (distance) P-C4' energy: -78.485 flat angles C4'-P-C4' energy: -86.307 flat angles P-C4'-P energy: -65.850 tors. eta vs tors. theta energy: -123.147 Dist. restrs. and SS energy: 44.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1210.842200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.842200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.499671 (E_RNA) where: Base-Base interactions energy: -848.383 where: short stacking energy: -348.813 Base-Backbone interact. energy: -1.621 local terms energy: -398.496038 where: bonds (distance) C4'-P energy: -78.289 bonds (distance) P-C4' energy: -61.861 flat angles C4'-P-C4' energy: -95.622 flat angles P-C4'-P energy: -52.194 tors. eta vs tors. theta energy: -110.530 Dist. restrs. and SS energy: 37.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1139.389480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.389480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.627337 (E_RNA) where: Base-Base interactions energy: -796.962 where: short stacking energy: -327.652 Base-Backbone interact. energy: -2.107 local terms energy: -382.558317 where: bonds (distance) C4'-P energy: -85.761 bonds (distance) P-C4' energy: -69.902 flat angles C4'-P-C4' energy: -80.064 flat angles P-C4'-P energy: -55.583 tors. eta vs tors. theta energy: -91.248 Dist. restrs. and SS energy: 42.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1111.389107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.389107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.615286 (E_RNA) where: Base-Base interactions energy: -802.653 where: short stacking energy: -323.238 Base-Backbone interact. energy: -1.688 local terms energy: -357.274438 where: bonds (distance) C4'-P energy: -70.041 bonds (distance) P-C4' energy: -64.287 flat angles C4'-P-C4' energy: -81.656 flat angles P-C4'-P energy: -46.497 tors. eta vs tors. theta energy: -94.794 Dist. restrs. and SS energy: 50.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1522.945338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.945338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.402117 (E_RNA) where: Base-Base interactions energy: -1037.768 where: short stacking energy: -459.901 Base-Backbone interact. energy: -3.707 local terms energy: -524.927233 where: bonds (distance) C4'-P energy: -93.191 bonds (distance) P-C4' energy: -104.518 flat angles C4'-P-C4' energy: -115.413 flat angles P-C4'-P energy: -72.296 tors. eta vs tors. theta energy: -139.510 Dist. restrs. and SS energy: 43.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1489.399834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.399834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.666118 (E_RNA) where: Base-Base interactions energy: -1028.469 where: short stacking energy: -425.338 Base-Backbone interact. energy: 0.261 local terms energy: -506.457983 where: bonds (distance) C4'-P energy: -92.969 bonds (distance) P-C4' energy: -97.283 flat angles C4'-P-C4' energy: -108.544 flat angles P-C4'-P energy: -76.088 tors. eta vs tors. theta energy: -131.574 Dist. restrs. and SS energy: 45.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1447.085947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.085947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.780378 (E_RNA) where: Base-Base interactions energy: -1007.192 where: short stacking energy: -436.227 Base-Backbone interact. energy: -1.020 local terms energy: -482.568371 where: bonds (distance) C4'-P energy: -81.757 bonds (distance) P-C4' energy: -91.109 flat angles C4'-P-C4' energy: -98.436 flat angles P-C4'-P energy: -72.392 tors. eta vs tors. theta energy: -138.875 Dist. restrs. and SS energy: 43.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1398.527075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.527075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.852291 (E_RNA) where: Base-Base interactions energy: -974.657 where: short stacking energy: -409.809 Base-Backbone interact. energy: -2.287 local terms energy: -465.908009 where: bonds (distance) C4'-P energy: -83.594 bonds (distance) P-C4' energy: -74.812 flat angles C4'-P-C4' energy: -108.184 flat angles P-C4'-P energy: -68.687 tors. eta vs tors. theta energy: -130.631 Dist. restrs. and SS energy: 44.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1326.276871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.276871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.604382 (E_RNA) where: Base-Base interactions energy: -949.548 where: short stacking energy: -396.364 Base-Backbone interact. energy: 2.923 local terms energy: -425.979752 where: bonds (distance) C4'-P energy: -83.099 bonds (distance) P-C4' energy: -77.216 flat angles C4'-P-C4' energy: -94.606 flat angles P-C4'-P energy: -62.970 tors. eta vs tors. theta energy: -108.088 Dist. restrs. and SS energy: 46.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1293.325538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.325538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.817956 (E_RNA) where: Base-Base interactions energy: -909.450 where: short stacking energy: -374.184 Base-Backbone interact. energy: -4.195 local terms energy: -424.172200 where: bonds (distance) C4'-P energy: -97.996 bonds (distance) P-C4' energy: -75.790 flat angles C4'-P-C4' energy: -83.289 flat angles P-C4'-P energy: -51.713 tors. eta vs tors. theta energy: -115.384 Dist. restrs. and SS energy: 44.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1267.151626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.151626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.919421 (E_RNA) where: Base-Base interactions energy: -902.360 where: short stacking energy: -385.895 Base-Backbone interact. energy: -0.906 local terms energy: -405.653096 where: bonds (distance) C4'-P energy: -68.755 bonds (distance) P-C4' energy: -73.136 flat angles C4'-P-C4' energy: -99.695 flat angles P-C4'-P energy: -47.661 tors. eta vs tors. theta energy: -116.406 Dist. restrs. and SS energy: 41.768 (S_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: 208 Temperature: 1.250000 Total energy: -1220.631214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.631214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.441792 (E_RNA) where: Base-Base interactions energy: -876.643 where: short stacking energy: -369.443 Base-Backbone interact. energy: 1.790 local terms energy: -390.589565 where: bonds (distance) C4'-P energy: -68.043 bonds (distance) P-C4' energy: -74.042 flat angles C4'-P-C4' energy: -88.096 flat angles P-C4'-P energy: -49.917 tors. eta vs tors. theta energy: -110.491 Dist. restrs. and SS energy: 44.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1118.180518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.180518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.836250 (E_RNA) where: Base-Base interactions energy: -791.953 where: short stacking energy: -312.931 Base-Backbone interact. energy: 3.613 local terms energy: -379.495860 where: bonds (distance) C4'-P energy: -77.730 bonds (distance) P-C4' energy: -71.554 flat angles C4'-P-C4' energy: -89.507 flat angles P-C4'-P energy: -51.486 tors. eta vs tors. theta energy: -89.220 Dist. restrs. and SS energy: 49.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1077.671517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.671517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.653148 (E_RNA) where: Base-Base interactions energy: -765.386 where: short stacking energy: -308.455 Base-Backbone interact. energy: 5.008 local terms energy: -364.275700 where: bonds (distance) C4'-P energy: -72.288 bonds (distance) P-C4' energy: -67.997 flat angles C4'-P-C4' energy: -88.356 flat angles P-C4'-P energy: -48.739 tors. eta vs tors. theta energy: -86.896 Dist. restrs. and SS energy: 46.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1504.919885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.919885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.931214 (E_RNA) where: Base-Base interactions energy: -1054.267 where: short stacking energy: -451.117 Base-Backbone interact. energy: -3.492 local terms energy: -492.172544 where: bonds (distance) C4'-P energy: -85.801 bonds (distance) P-C4' energy: -84.819 flat angles C4'-P-C4' energy: -110.696 flat angles P-C4'-P energy: -68.661 tors. eta vs tors. theta energy: -142.196 Dist. restrs. and SS energy: 45.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1504.053769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.053769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.236009 (E_RNA) where: Base-Base interactions energy: -1056.747 where: short stacking energy: -441.019 Base-Backbone interact. energy: -2.681 local terms energy: -487.807447 where: bonds (distance) C4'-P energy: -90.427 bonds (distance) P-C4' energy: -86.591 flat angles C4'-P-C4' energy: -95.026 flat angles P-C4'-P energy: -76.119 tors. eta vs tors. theta energy: -139.644 Dist. restrs. and SS energy: 43.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1417.264569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.264569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.779948 (E_RNA) where: Base-Base interactions energy: -1017.507 where: short stacking energy: -435.923 Base-Backbone interact. energy: -1.398 local terms energy: -445.874695 where: bonds (distance) C4'-P energy: -70.532 bonds (distance) P-C4' energy: -81.488 flat angles C4'-P-C4' energy: -90.125 flat angles P-C4'-P energy: -66.909 tors. eta vs tors. theta energy: -136.821 Dist. restrs. and SS energy: 47.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1405.327185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.327185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.183251 (E_RNA) where: Base-Base interactions energy: -989.575 where: short stacking energy: -430.732 Base-Backbone interact. energy: -2.447 local terms energy: -459.161635 where: bonds (distance) C4'-P energy: -91.143 bonds (distance) P-C4' energy: -73.281 flat angles C4'-P-C4' energy: -94.542 flat angles P-C4'-P energy: -63.704 tors. eta vs tors. theta energy: -136.492 Dist. restrs. and SS energy: 45.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1333.498451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.498451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.271422 (E_RNA) where: Base-Base interactions energy: -936.554 where: short stacking energy: -395.980 Base-Backbone interact. energy: -1.494 local terms energy: -435.223355 where: bonds (distance) C4'-P energy: -76.480 bonds (distance) P-C4' energy: -78.033 flat angles C4'-P-C4' energy: -98.947 flat angles P-C4'-P energy: -55.736 tors. eta vs tors. theta energy: -126.027 Dist. restrs. and SS energy: 39.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1337.549326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.549326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.828455 (E_RNA) where: Base-Base interactions energy: -932.526 where: short stacking energy: -387.365 Base-Backbone interact. energy: -1.793 local terms energy: -449.509496 where: bonds (distance) C4'-P energy: -80.050 bonds (distance) P-C4' energy: -79.779 flat angles C4'-P-C4' energy: -97.364 flat angles P-C4'-P energy: -66.991 tors. eta vs tors. theta energy: -125.326 Dist. restrs. and SS energy: 46.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1271.612375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.612375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.648324 (E_RNA) where: Base-Base interactions energy: -892.874 where: short stacking energy: -375.921 Base-Backbone interact. energy: -0.332 local terms energy: -418.442442 where: bonds (distance) C4'-P energy: -67.816 bonds (distance) P-C4' energy: -70.486 flat angles C4'-P-C4' energy: -92.038 flat angles P-C4'-P energy: -64.380 tors. eta vs tors. theta energy: -123.722 Dist. restrs. and SS energy: 40.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1206.893159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.893159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.272276 (E_RNA) where: Base-Base interactions energy: -845.858 where: short stacking energy: -353.078 Base-Backbone interact. energy: 2.885 local terms energy: -412.299758 where: bonds (distance) C4'-P energy: -75.672 bonds (distance) P-C4' energy: -84.362 flat angles C4'-P-C4' energy: -89.173 flat angles P-C4'-P energy: -55.470 tors. eta vs tors. theta energy: -107.623 Dist. restrs. and SS energy: 48.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1061.079911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.079911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.603809 (E_RNA) where: Base-Base interactions energy: -787.731 where: short stacking energy: -310.231 Base-Backbone interact. energy: 1.623 local terms energy: -336.496133 where: bonds (distance) C4'-P energy: -60.819 bonds (distance) P-C4' energy: -72.588 flat angles C4'-P-C4' energy: -78.515 flat angles P-C4'-P energy: -38.211 tors. eta vs tors. theta energy: -86.365 Dist. restrs. and SS energy: 61.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1020.331834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.331834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.217285 (E_RNA) where: Base-Base interactions energy: -715.008 where: short stacking energy: -290.341 Base-Backbone interact. energy: -0.449 local terms energy: -346.759513 where: bonds (distance) C4'-P energy: -87.056 bonds (distance) P-C4' energy: -68.875 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -47.991 tors. eta vs tors. theta energy: -96.843 Dist. restrs. and SS energy: 41.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1496.771480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.771480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.376428 (E_RNA) where: Base-Base interactions energy: -1050.068 where: short stacking energy: -457.503 Base-Backbone interact. energy: -3.781 local terms energy: -487.527181 where: bonds (distance) C4'-P energy: -90.630 bonds (distance) P-C4' energy: -85.178 flat angles C4'-P-C4' energy: -103.043 flat angles P-C4'-P energy: -67.926 tors. eta vs tors. theta energy: -140.750 Dist. restrs. and SS energy: 44.605 (S_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: 210 Temperature: 0.950000 Total energy: -1502.657559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.657559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.519736 (E_RNA) where: Base-Base interactions energy: -1042.871 where: short stacking energy: -458.630 Base-Backbone interact. energy: -0.385 local terms energy: -499.263406 where: bonds (distance) C4'-P energy: -92.296 bonds (distance) P-C4' energy: -87.778 flat angles C4'-P-C4' energy: -108.778 flat angles P-C4'-P energy: -62.463 tors. eta vs tors. theta energy: -147.947 Dist. restrs. and SS energy: 39.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1421.048214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.048214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.025464 (E_RNA) where: Base-Base interactions energy: -993.739 where: short stacking energy: -414.327 Base-Backbone interact. energy: -1.742 local terms energy: -473.543896 where: bonds (distance) C4'-P energy: -92.113 bonds (distance) P-C4' energy: -88.480 flat angles C4'-P-C4' energy: -98.535 flat angles P-C4'-P energy: -66.585 tors. eta vs tors. theta energy: -127.832 Dist. restrs. and SS energy: 47.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1379.157224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.157224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.033278 (E_RNA) where: Base-Base interactions energy: -978.329 where: short stacking energy: -421.753 Base-Backbone interact. energy: -1.628 local terms energy: -441.075840 where: bonds (distance) C4'-P energy: -79.899 bonds (distance) P-C4' energy: -78.888 flat angles C4'-P-C4' energy: -90.131 flat angles P-C4'-P energy: -63.912 tors. eta vs tors. theta energy: -128.245 Dist. restrs. and SS energy: 41.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1335.482985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.482985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.928312 (E_RNA) where: Base-Base interactions energy: -923.725 where: short stacking energy: -391.395 Base-Backbone interact. energy: 1.033 local terms energy: -458.236925 where: bonds (distance) C4'-P energy: -83.786 bonds (distance) P-C4' energy: -83.846 flat angles C4'-P-C4' energy: -100.812 flat angles P-C4'-P energy: -68.053 tors. eta vs tors. theta energy: -121.741 Dist. restrs. and SS energy: 45.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1303.996195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.996195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.799159 (E_RNA) where: Base-Base interactions energy: -912.079 where: short stacking energy: -394.770 Base-Backbone interact. energy: -0.940 local terms energy: -437.779836 where: bonds (distance) C4'-P energy: -84.689 bonds (distance) P-C4' energy: -87.388 flat angles C4'-P-C4' energy: -93.858 flat angles P-C4'-P energy: -53.150 tors. eta vs tors. theta energy: -118.694 Dist. restrs. and SS energy: 46.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1249.766326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.766326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.192679 (E_RNA) where: Base-Base interactions energy: -891.501 where: short stacking energy: -365.677 Base-Backbone interact. energy: -0.737 local terms energy: -398.954675 where: bonds (distance) C4'-P energy: -77.288 bonds (distance) P-C4' energy: -75.983 flat angles C4'-P-C4' energy: -81.451 flat angles P-C4'-P energy: -63.418 tors. eta vs tors. theta energy: -100.814 Dist. restrs. and SS energy: 41.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1226.622818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.622818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.325446 (E_RNA) where: Base-Base interactions energy: -876.652 where: short stacking energy: -362.365 Base-Backbone interact. energy: 0.702 local terms energy: -395.374950 where: bonds (distance) C4'-P energy: -64.108 bonds (distance) P-C4' energy: -71.513 flat angles C4'-P-C4' energy: -95.509 flat angles P-C4'-P energy: -57.022 tors. eta vs tors. theta energy: -107.224 Dist. restrs. and SS energy: 44.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1050.237147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.237147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.278155 (E_RNA) where: Base-Base interactions energy: -739.081 where: short stacking energy: -310.932 Base-Backbone interact. energy: -0.694 local terms energy: -361.502961 where: bonds (distance) C4'-P energy: -71.063 bonds (distance) P-C4' energy: -72.706 flat angles C4'-P-C4' energy: -83.458 flat angles P-C4'-P energy: -50.342 tors. eta vs tors. theta energy: -83.934 Dist. restrs. and SS energy: 51.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -979.854502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.854502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.492897 (E_RNA) where: Base-Base interactions energy: -688.560 where: short stacking energy: -288.129 Base-Backbone interact. energy: -1.501 local terms energy: -326.431854 where: bonds (distance) C4'-P energy: -68.710 bonds (distance) P-C4' energy: -70.976 flat angles C4'-P-C4' energy: -76.163 flat angles P-C4'-P energy: -37.255 tors. eta vs tors. theta energy: -73.328 Dist. restrs. and SS energy: 36.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1493.985558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.985558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.778608 (E_RNA) where: Base-Base interactions energy: -1039.458 where: short stacking energy: -459.887 Base-Backbone interact. energy: -0.755 local terms energy: -495.565801 where: bonds (distance) C4'-P energy: -84.277 bonds (distance) P-C4' energy: -95.943 flat angles C4'-P-C4' energy: -110.369 flat angles P-C4'-P energy: -67.644 tors. eta vs tors. theta energy: -137.333 Dist. restrs. and SS energy: 41.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1504.325127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.325127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.364751 (E_RNA) where: Base-Base interactions energy: -1045.346 where: short stacking energy: -463.111 Base-Backbone interact. energy: -2.569 local terms energy: -496.450291 where: bonds (distance) C4'-P energy: -92.824 bonds (distance) P-C4' energy: -83.611 flat angles C4'-P-C4' energy: -107.825 flat angles P-C4'-P energy: -66.760 tors. eta vs tors. theta energy: -145.430 Dist. restrs. and SS energy: 40.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1428.557374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.557374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.422933 (E_RNA) where: Base-Base interactions energy: -1018.808 where: short stacking energy: -431.355 Base-Backbone interact. energy: -1.718 local terms energy: -454.896935 where: bonds (distance) C4'-P energy: -88.311 bonds (distance) P-C4' energy: -83.083 flat angles C4'-P-C4' energy: -98.008 flat angles P-C4'-P energy: -60.821 tors. eta vs tors. theta energy: -124.675 Dist. restrs. and SS energy: 46.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1392.756819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.756819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.983676 (E_RNA) where: Base-Base interactions energy: -971.144 where: short stacking energy: -411.561 Base-Backbone interact. energy: -1.751 local terms energy: -461.088461 where: bonds (distance) C4'-P energy: -76.688 bonds (distance) P-C4' energy: -96.847 flat angles C4'-P-C4' energy: -97.063 flat angles P-C4'-P energy: -65.288 tors. eta vs tors. theta energy: -125.203 Dist. restrs. and SS energy: 41.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1360.605205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.605205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.145192 (E_RNA) where: Base-Base interactions energy: -960.030 where: short stacking energy: -413.972 Base-Backbone interact. energy: 2.818 local terms energy: -448.933564 where: bonds (distance) C4'-P energy: -75.434 bonds (distance) P-C4' energy: -71.356 flat angles C4'-P-C4' energy: -100.799 flat angles P-C4'-P energy: -70.861 tors. eta vs tors. theta energy: -130.483 Dist. restrs. and SS energy: 45.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1321.763334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.763334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.139235 (E_RNA) where: Base-Base interactions energy: -934.170 where: short stacking energy: -396.561 Base-Backbone interact. energy: 0.160 local terms energy: -434.129395 where: bonds (distance) C4'-P energy: -79.082 bonds (distance) P-C4' energy: -79.172 flat angles C4'-P-C4' energy: -82.917 flat angles P-C4'-P energy: -68.154 tors. eta vs tors. theta energy: -124.805 Dist. restrs. and SS energy: 46.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1241.275349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.275349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.905306 (E_RNA) where: Base-Base interactions energy: -889.007 where: short stacking energy: -360.341 Base-Backbone interact. energy: -2.512 local terms energy: -394.386111 where: bonds (distance) C4'-P energy: -68.586 bonds (distance) P-C4' energy: -80.124 flat angles C4'-P-C4' energy: -84.659 flat angles P-C4'-P energy: -57.848 tors. eta vs tors. theta energy: -103.169 Dist. restrs. and SS energy: 44.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1215.452347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.452347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.463890 (E_RNA) where: Base-Base interactions energy: -879.659 where: short stacking energy: -371.023 Base-Backbone interact. energy: -0.717 local terms energy: -378.087651 where: bonds (distance) C4'-P energy: -64.781 bonds (distance) P-C4' energy: -74.571 flat angles C4'-P-C4' energy: -75.324 flat angles P-C4'-P energy: -42.626 tors. eta vs tors. theta energy: -120.786 Dist. restrs. and SS energy: 43.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -999.753303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.753303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.987457 (E_RNA) where: Base-Base interactions energy: -713.173 where: short stacking energy: -255.193 Base-Backbone interact. energy: -1.594 local terms energy: -332.220026 where: bonds (distance) C4'-P energy: -81.626 bonds (distance) P-C4' energy: -66.861 flat angles C4'-P-C4' energy: -71.103 flat angles P-C4'-P energy: -44.298 tors. eta vs tors. theta energy: -68.331 Dist. restrs. and SS energy: 47.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1035.139084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.139084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.671255 (E_RNA) where: Base-Base interactions energy: -743.690 where: short stacking energy: -307.544 Base-Backbone interact. energy: 8.516 local terms energy: -340.497643 where: bonds (distance) C4'-P energy: -72.192 bonds (distance) P-C4' energy: -72.769 flat angles C4'-P-C4' energy: -67.381 flat angles P-C4'-P energy: -44.385 tors. eta vs tors. theta energy: -83.770 Dist. restrs. and SS energy: 40.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1507.313297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.313297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.711414 (E_RNA) where: Base-Base interactions energy: -1066.255 where: short stacking energy: -463.329 Base-Backbone interact. energy: -1.568 local terms energy: -480.888693 where: bonds (distance) C4'-P energy: -82.561 bonds (distance) P-C4' energy: -84.747 flat angles C4'-P-C4' energy: -99.057 flat angles P-C4'-P energy: -73.058 tors. eta vs tors. theta energy: -141.466 Dist. restrs. and SS energy: 41.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1479.272166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.272166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.853163 (E_RNA) where: Base-Base interactions energy: -1030.204 where: short stacking energy: -441.019 Base-Backbone interact. energy: -1.701 local terms energy: -492.947749 where: bonds (distance) C4'-P energy: -98.725 bonds (distance) P-C4' energy: -80.922 flat angles C4'-P-C4' energy: -105.318 flat angles P-C4'-P energy: -72.840 tors. eta vs tors. theta energy: -135.142 Dist. restrs. and SS energy: 45.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1439.431402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.431402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.581851 (E_RNA) where: Base-Base interactions energy: -999.430 where: short stacking energy: -436.429 Base-Backbone interact. energy: -4.408 local terms energy: -476.743799 where: bonds (distance) C4'-P energy: -90.882 bonds (distance) P-C4' energy: -89.979 flat angles C4'-P-C4' energy: -93.612 flat angles P-C4'-P energy: -64.130 tors. eta vs tors. theta energy: -138.142 Dist. restrs. and SS energy: 41.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1417.270122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.270122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.944292 (E_RNA) where: Base-Base interactions energy: -978.182 where: short stacking energy: -452.357 Base-Backbone interact. energy: 0.399 local terms energy: -487.161363 where: bonds (distance) C4'-P energy: -87.379 bonds (distance) P-C4' energy: -96.137 flat angles C4'-P-C4' energy: -105.962 flat angles P-C4'-P energy: -65.149 tors. eta vs tors. theta energy: -132.534 Dist. restrs. and SS energy: 47.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1343.820951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.820951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.073540 (E_RNA) where: Base-Base interactions energy: -931.984 where: short stacking energy: -393.997 Base-Backbone interact. energy: 3.985 local terms energy: -460.073967 where: bonds (distance) C4'-P energy: -83.876 bonds (distance) P-C4' energy: -88.634 flat angles C4'-P-C4' energy: -102.952 flat angles P-C4'-P energy: -72.243 tors. eta vs tors. theta energy: -112.370 Dist. restrs. and SS energy: 44.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1324.989390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.989390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.751593 (E_RNA) where: Base-Base interactions energy: -941.272 where: short stacking energy: -386.769 Base-Backbone interact. energy: -2.464 local terms energy: -428.014895 where: bonds (distance) C4'-P energy: -70.069 bonds (distance) P-C4' energy: -82.748 flat angles C4'-P-C4' energy: -94.799 flat angles P-C4'-P energy: -58.458 tors. eta vs tors. theta energy: -121.940 Dist. restrs. and SS energy: 46.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1239.982562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.982562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.299223 (E_RNA) where: Base-Base interactions energy: -883.267 where: short stacking energy: -371.621 Base-Backbone interact. energy: -2.751 local terms energy: -397.282013 where: bonds (distance) C4'-P energy: -73.401 bonds (distance) P-C4' energy: -75.422 flat angles C4'-P-C4' energy: -88.287 flat angles P-C4'-P energy: -51.339 tors. eta vs tors. theta energy: -108.833 Dist. restrs. and SS energy: 43.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1184.605793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.605793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.508020 (E_RNA) where: Base-Base interactions energy: -846.189 where: short stacking energy: -340.068 Base-Backbone interact. energy: 1.210 local terms energy: -384.529960 where: bonds (distance) C4'-P energy: -72.649 bonds (distance) P-C4' energy: -84.964 flat angles C4'-P-C4' energy: -86.406 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -104.979 Dist. restrs. and SS energy: 44.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1087.702129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.702129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.967714 (E_RNA) where: Base-Base interactions energy: -785.751 where: short stacking energy: -321.833 Base-Backbone interact. energy: 0.716 local terms energy: -349.932003 where: bonds (distance) C4'-P energy: -72.665 bonds (distance) P-C4' energy: -76.663 flat angles C4'-P-C4' energy: -69.583 flat angles P-C4'-P energy: -49.944 tors. eta vs tors. theta energy: -81.076 Dist. restrs. and SS energy: 47.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1004.791228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.791228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.719986 (E_RNA) where: Base-Base interactions energy: -704.460 where: short stacking energy: -279.793 Base-Backbone interact. energy: -0.551 local terms energy: -354.709491 where: bonds (distance) C4'-P energy: -75.412 bonds (distance) P-C4' energy: -73.884 flat angles C4'-P-C4' energy: -81.587 flat angles P-C4'-P energy: -43.756 tors. eta vs tors. theta energy: -80.070 Dist. restrs. and SS energy: 54.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1509.898903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.898903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.618308 (E_RNA) where: Base-Base interactions energy: -1051.255 where: short stacking energy: -468.378 Base-Backbone interact. energy: -2.767 local terms energy: -495.595542 where: bonds (distance) C4'-P energy: -83.795 bonds (distance) P-C4' energy: -88.499 flat angles C4'-P-C4' energy: -106.226 flat angles P-C4'-P energy: -74.323 tors. eta vs tors. theta energy: -142.753 Dist. restrs. and SS energy: 39.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1484.481191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.481191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.105219 (E_RNA) where: Base-Base interactions energy: -1049.586 where: short stacking energy: -453.519 Base-Backbone interact. energy: 0.123 local terms energy: -478.641920 where: bonds (distance) C4'-P energy: -73.595 bonds (distance) P-C4' energy: -94.537 flat angles C4'-P-C4' energy: -96.439 flat angles P-C4'-P energy: -69.263 tors. eta vs tors. theta energy: -144.808 Dist. restrs. and SS energy: 43.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1420.723570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.723570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.778042 (E_RNA) where: Base-Base interactions energy: -1012.088 where: short stacking energy: -402.638 Base-Backbone interact. energy: -2.811 local terms energy: -450.879282 where: bonds (distance) C4'-P energy: -82.056 bonds (distance) P-C4' energy: -85.030 flat angles C4'-P-C4' energy: -94.224 flat angles P-C4'-P energy: -65.257 tors. eta vs tors. theta energy: -124.313 Dist. restrs. and SS energy: 45.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1358.941741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.941741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.132577 (E_RNA) where: Base-Base interactions energy: -966.432 where: short stacking energy: -406.039 Base-Backbone interact. energy: -1.775 local terms energy: -434.926137 where: bonds (distance) C4'-P energy: -84.182 bonds (distance) P-C4' energy: -76.763 flat angles C4'-P-C4' energy: -102.232 flat angles P-C4'-P energy: -53.845 tors. eta vs tors. theta energy: -117.905 Dist. restrs. and SS energy: 44.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1382.169441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.169441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.456713 (E_RNA) where: Base-Base interactions energy: -969.758 where: short stacking energy: -422.699 Base-Backbone interact. energy: -1.437 local terms energy: -453.261762 where: bonds (distance) C4'-P energy: -78.529 bonds (distance) P-C4' energy: -82.378 flat angles C4'-P-C4' energy: -100.231 flat angles P-C4'-P energy: -64.308 tors. eta vs tors. theta energy: -127.816 Dist. restrs. and SS energy: 42.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1315.827382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.827382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.008712 (E_RNA) where: Base-Base interactions energy: -933.042 where: short stacking energy: -398.055 Base-Backbone interact. energy: -0.894 local terms energy: -425.073288 where: bonds (distance) C4'-P energy: -72.213 bonds (distance) P-C4' energy: -76.121 flat angles C4'-P-C4' energy: -95.027 flat angles P-C4'-P energy: -61.471 tors. eta vs tors. theta energy: -120.242 Dist. restrs. and SS energy: 43.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1247.010032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.010032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.457462 (E_RNA) where: Base-Base interactions energy: -887.399 where: short stacking energy: -359.243 Base-Backbone interact. energy: -0.097 local terms energy: -405.960644 where: bonds (distance) C4'-P energy: -70.541 bonds (distance) P-C4' energy: -85.251 flat angles C4'-P-C4' energy: -92.382 flat angles P-C4'-P energy: -58.044 tors. eta vs tors. theta energy: -99.744 Dist. restrs. and SS energy: 46.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1180.171887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.171887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.007990 (E_RNA) where: Base-Base interactions energy: -857.974 where: short stacking energy: -349.747 Base-Backbone interact. energy: -2.464 local terms energy: -367.569828 where: bonds (distance) C4'-P energy: -52.780 bonds (distance) P-C4' energy: -84.046 flat angles C4'-P-C4' energy: -85.954 flat angles P-C4'-P energy: -47.029 tors. eta vs tors. theta energy: -97.760 Dist. restrs. and SS energy: 47.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1088.620104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.620104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.017298 (E_RNA) where: Base-Base interactions energy: -766.915 where: short stacking energy: -310.499 Base-Backbone interact. energy: 1.024 local terms energy: -371.126132 where: bonds (distance) C4'-P energy: -73.372 bonds (distance) P-C4' energy: -79.785 flat angles C4'-P-C4' energy: -87.370 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -94.885 Dist. restrs. and SS energy: 48.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -986.853332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.853332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.073115 (E_RNA) where: Base-Base interactions energy: -696.684 where: short stacking energy: -272.650 Base-Backbone interact. energy: -1.720 local terms energy: -336.669539 where: bonds (distance) C4'-P energy: -77.407 bonds (distance) P-C4' energy: -64.948 flat angles C4'-P-C4' energy: -87.596 flat angles P-C4'-P energy: -41.193 tors. eta vs tors. theta energy: -65.526 Dist. restrs. and SS energy: 48.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1501.758762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.758762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.185603 (E_RNA) where: Base-Base interactions energy: -1047.387 where: short stacking energy: -447.331 Base-Backbone interact. energy: -3.838 local terms energy: -495.960736 where: bonds (distance) C4'-P energy: -81.622 bonds (distance) P-C4' energy: -86.641 flat angles C4'-P-C4' energy: -108.974 flat angles P-C4'-P energy: -71.500 tors. eta vs tors. theta energy: -147.224 Dist. restrs. and SS energy: 45.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1481.653731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.653731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.649214 (E_RNA) where: Base-Base interactions energy: -1023.706 where: short stacking energy: -463.938 Base-Backbone interact. energy: -0.904 local terms energy: -495.038995 where: bonds (distance) C4'-P energy: -92.559 bonds (distance) P-C4' energy: -87.674 flat angles C4'-P-C4' energy: -104.540 flat angles P-C4'-P energy: -65.367 tors. eta vs tors. theta energy: -144.899 Dist. restrs. and SS energy: 37.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1432.893760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.893760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.935123 (E_RNA) where: Base-Base interactions energy: -996.476 where: short stacking energy: -417.807 Base-Backbone interact. energy: 0.533 local terms energy: -482.992274 where: bonds (distance) C4'-P energy: -92.909 bonds (distance) P-C4' energy: -86.926 flat angles C4'-P-C4' energy: -107.024 flat angles P-C4'-P energy: -70.136 tors. eta vs tors. theta energy: -125.997 Dist. restrs. and SS energy: 46.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1381.350857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.350857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.149912 (E_RNA) where: Base-Base interactions energy: -987.983 where: short stacking energy: -430.813 Base-Backbone interact. energy: -2.288 local terms energy: -433.879058 where: bonds (distance) C4'-P energy: -75.650 bonds (distance) P-C4' energy: -82.196 flat angles C4'-P-C4' energy: -89.740 flat angles P-C4'-P energy: -54.553 tors. eta vs tors. theta energy: -131.741 Dist. restrs. and SS energy: 42.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1361.808553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.808553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.949929 (E_RNA) where: Base-Base interactions energy: -954.850 where: short stacking energy: -416.895 Base-Backbone interact. energy: 1.533 local terms energy: -449.632946 where: bonds (distance) C4'-P energy: -94.966 bonds (distance) P-C4' energy: -72.402 flat angles C4'-P-C4' energy: -96.878 flat angles P-C4'-P energy: -66.284 tors. eta vs tors. theta energy: -119.103 Dist. restrs. and SS energy: 41.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1349.204296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.204296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.835401 (E_RNA) where: Base-Base interactions energy: -956.883 where: short stacking energy: -389.343 Base-Backbone interact. energy: -0.783 local terms energy: -433.169515 where: bonds (distance) C4'-P energy: -76.071 bonds (distance) P-C4' energy: -80.992 flat angles C4'-P-C4' energy: -92.237 flat angles P-C4'-P energy: -60.101 tors. eta vs tors. theta energy: -123.769 Dist. restrs. and SS energy: 41.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1238.687420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.687420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.212327 (E_RNA) where: Base-Base interactions energy: -868.656 where: short stacking energy: -360.649 Base-Backbone interact. energy: 2.777 local terms energy: -415.333492 where: bonds (distance) C4'-P energy: -75.433 bonds (distance) P-C4' energy: -75.504 flat angles C4'-P-C4' energy: -98.402 flat angles P-C4'-P energy: -59.597 tors. eta vs tors. theta energy: -106.397 Dist. restrs. and SS energy: 42.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1256.067944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.067944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.341460 (E_RNA) where: Base-Base interactions energy: -915.747 where: short stacking energy: -386.829 Base-Backbone interact. energy: -1.993 local terms energy: -384.601862 where: bonds (distance) C4'-P energy: -71.467 bonds (distance) P-C4' energy: -52.702 flat angles C4'-P-C4' energy: -88.301 flat angles P-C4'-P energy: -57.246 tors. eta vs tors. theta energy: -114.886 Dist. restrs. and SS energy: 46.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1127.930159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.930159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.673462 (E_RNA) where: Base-Base interactions energy: -797.321 where: short stacking energy: -317.457 Base-Backbone interact. energy: -1.347 local terms energy: -380.004920 where: bonds (distance) C4'-P energy: -74.701 bonds (distance) P-C4' energy: -77.964 flat angles C4'-P-C4' energy: -79.003 flat angles P-C4'-P energy: -56.798 tors. eta vs tors. theta energy: -91.537 Dist. restrs. and SS energy: 50.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -967.065160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.065160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.179712 (E_RNA) where: Base-Base interactions energy: -685.259 where: short stacking energy: -272.204 Base-Backbone interact. energy: 1.497 local terms energy: -344.417556 where: bonds (distance) C4'-P energy: -63.303 bonds (distance) P-C4' energy: -76.699 flat angles C4'-P-C4' energy: -88.768 flat angles P-C4'-P energy: -48.021 tors. eta vs tors. theta energy: -67.627 Dist. restrs. and SS energy: 61.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1530.129974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.129974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.760911 (E_RNA) where: Base-Base interactions energy: -1065.377 where: short stacking energy: -441.568 Base-Backbone interact. energy: -1.883 local terms energy: -508.500847 where: bonds (distance) C4'-P energy: -90.172 bonds (distance) P-C4' energy: -95.349 flat angles C4'-P-C4' energy: -105.052 flat angles P-C4'-P energy: -78.643 tors. eta vs tors. theta energy: -139.285 Dist. restrs. and SS energy: 45.631 (S_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: 215 Temperature: 0.950000 Total energy: -1475.613601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.613601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.161203 (E_RNA) where: Base-Base interactions energy: -1039.508 where: short stacking energy: -442.943 Base-Backbone interact. energy: -1.510 local terms energy: -479.142671 where: bonds (distance) C4'-P energy: -90.333 bonds (distance) P-C4' energy: -79.411 flat angles C4'-P-C4' energy: -101.537 flat angles P-C4'-P energy: -72.934 tors. eta vs tors. theta energy: -134.928 Dist. restrs. and SS energy: 44.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1459.969414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.969414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.192707 (E_RNA) where: Base-Base interactions energy: -1017.354 where: short stacking energy: -450.917 Base-Backbone interact. energy: -1.079 local terms energy: -480.759845 where: bonds (distance) C4'-P energy: -88.280 bonds (distance) P-C4' energy: -92.127 flat angles C4'-P-C4' energy: -96.304 flat angles P-C4'-P energy: -76.857 tors. eta vs tors. theta energy: -127.193 Dist. restrs. and SS energy: 39.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1392.611789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.611789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.769403 (E_RNA) where: Base-Base interactions energy: -974.225 where: short stacking energy: -420.944 Base-Backbone interact. energy: -1.071 local terms energy: -456.472713 where: bonds (distance) C4'-P energy: -77.527 bonds (distance) P-C4' energy: -73.568 flat angles C4'-P-C4' energy: -98.537 flat angles P-C4'-P energy: -73.981 tors. eta vs tors. theta energy: -132.859 Dist. restrs. and SS energy: 39.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1351.859366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.859366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.646319 (E_RNA) where: Base-Base interactions energy: -959.152 where: short stacking energy: -405.697 Base-Backbone interact. energy: -1.389 local terms energy: -437.105263 where: bonds (distance) C4'-P energy: -81.220 bonds (distance) P-C4' energy: -66.526 flat angles C4'-P-C4' energy: -89.994 flat angles P-C4'-P energy: -66.970 tors. eta vs tors. theta energy: -132.395 Dist. restrs. and SS energy: 45.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1327.166965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.166965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.969249 (E_RNA) where: Base-Base interactions energy: -936.294 where: short stacking energy: -392.445 Base-Backbone interact. energy: -0.575 local terms energy: -431.100107 where: bonds (distance) C4'-P energy: -77.567 bonds (distance) P-C4' energy: -82.618 flat angles C4'-P-C4' energy: -98.959 flat angles P-C4'-P energy: -54.142 tors. eta vs tors. theta energy: -117.815 Dist. restrs. and SS energy: 40.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1275.302710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.302710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.530790 (E_RNA) where: Base-Base interactions energy: -902.279 where: short stacking energy: -380.567 Base-Backbone interact. energy: -1.806 local terms energy: -420.445239 where: bonds (distance) C4'-P energy: -71.901 bonds (distance) P-C4' energy: -69.962 flat angles C4'-P-C4' energy: -92.048 flat angles P-C4'-P energy: -68.580 tors. eta vs tors. theta energy: -117.955 Dist. restrs. and SS energy: 49.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1188.528035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.528035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.278150 (E_RNA) where: Base-Base interactions energy: -842.094 where: short stacking energy: -354.539 Base-Backbone interact. energy: -3.424 local terms energy: -385.759740 where: bonds (distance) C4'-P energy: -78.325 bonds (distance) P-C4' energy: -71.473 flat angles C4'-P-C4' energy: -80.665 flat angles P-C4'-P energy: -54.334 tors. eta vs tors. theta energy: -100.963 Dist. restrs. and SS energy: 42.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1128.463546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.463546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.415068 (E_RNA) where: Base-Base interactions energy: -800.869 where: short stacking energy: -328.035 Base-Backbone interact. energy: 1.898 local terms energy: -379.444758 where: bonds (distance) C4'-P energy: -78.345 bonds (distance) P-C4' energy: -66.133 flat angles C4'-P-C4' energy: -94.270 flat angles P-C4'-P energy: -45.733 tors. eta vs tors. theta energy: -94.963 Dist. restrs. and SS energy: 49.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -992.861876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.861876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.351620 (E_RNA) where: Base-Base interactions energy: -700.791 where: short stacking energy: -291.711 Base-Backbone interact. energy: -2.337 local terms energy: -351.224040 where: bonds (distance) C4'-P energy: -84.932 bonds (distance) P-C4' energy: -73.594 flat angles C4'-P-C4' energy: -78.169 flat angles P-C4'-P energy: -37.408 tors. eta vs tors. theta energy: -77.121 Dist. restrs. and SS energy: 61.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1538.831144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.831144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.714805 (E_RNA) where: Base-Base interactions energy: -1071.306 where: short stacking energy: -446.728 Base-Backbone interact. energy: -2.642 local terms energy: -507.766927 where: bonds (distance) C4'-P energy: -94.358 bonds (distance) P-C4' energy: -95.647 flat angles C4'-P-C4' energy: -103.801 flat angles P-C4'-P energy: -74.080 tors. eta vs tors. theta energy: -139.881 Dist. restrs. and SS energy: 42.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1461.486994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.486994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.792076 (E_RNA) where: Base-Base interactions energy: -1021.312 where: short stacking energy: -435.595 Base-Backbone interact. energy: -1.552 local terms energy: -485.928287 where: bonds (distance) C4'-P energy: -91.142 bonds (distance) P-C4' energy: -92.535 flat angles C4'-P-C4' energy: -98.579 flat angles P-C4'-P energy: -74.110 tors. eta vs tors. theta energy: -129.563 Dist. restrs. and SS energy: 47.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1436.311816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.311816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.355380 (E_RNA) where: Base-Base interactions energy: -1007.804 where: short stacking energy: -435.976 Base-Backbone interact. energy: -2.068 local terms energy: -467.483237 where: bonds (distance) C4'-P energy: -94.201 bonds (distance) P-C4' energy: -78.144 flat angles C4'-P-C4' energy: -106.739 flat angles P-C4'-P energy: -56.739 tors. eta vs tors. theta energy: -131.661 Dist. restrs. and SS energy: 41.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1369.669432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.669432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.757186 (E_RNA) where: Base-Base interactions energy: -969.952 where: short stacking energy: -406.308 Base-Backbone interact. energy: -0.712 local terms energy: -444.093965 where: bonds (distance) C4'-P energy: -78.880 bonds (distance) P-C4' energy: -84.724 flat angles C4'-P-C4' energy: -91.244 flat angles P-C4'-P energy: -64.246 tors. eta vs tors. theta energy: -125.000 Dist. restrs. and SS energy: 45.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1346.995743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.995743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.598175 (E_RNA) where: Base-Base interactions energy: -945.493 where: short stacking energy: -394.293 Base-Backbone interact. energy: -3.399 local terms energy: -440.706133 where: bonds (distance) C4'-P energy: -83.701 bonds (distance) P-C4' energy: -76.016 flat angles C4'-P-C4' energy: -94.361 flat angles P-C4'-P energy: -64.759 tors. eta vs tors. theta energy: -121.869 Dist. restrs. and SS energy: 42.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1300.970704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.970704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.241479 (E_RNA) where: Base-Base interactions energy: -910.856 where: short stacking energy: -373.839 Base-Backbone interact. energy: -1.934 local terms energy: -430.450993 where: bonds (distance) C4'-P energy: -83.075 bonds (distance) P-C4' energy: -86.059 flat angles C4'-P-C4' energy: -81.501 flat angles P-C4'-P energy: -53.550 tors. eta vs tors. theta energy: -126.266 Dist. restrs. and SS energy: 42.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1239.246687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.246687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.921851 (E_RNA) where: Base-Base interactions energy: -888.013 where: short stacking energy: -387.791 Base-Backbone interact. energy: -1.866 local terms energy: -394.042209 where: bonds (distance) C4'-P energy: -72.483 bonds (distance) P-C4' energy: -58.249 flat angles C4'-P-C4' energy: -98.639 flat angles P-C4'-P energy: -56.771 tors. eta vs tors. theta energy: -107.900 Dist. restrs. and SS energy: 44.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1243.446376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.446376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.792382 (E_RNA) where: Base-Base interactions energy: -867.913 where: short stacking energy: -374.453 Base-Backbone interact. energy: -0.176 local terms energy: -425.703207 where: bonds (distance) C4'-P energy: -81.334 bonds (distance) P-C4' energy: -73.322 flat angles C4'-P-C4' energy: -100.176 flat angles P-C4'-P energy: -58.411 tors. eta vs tors. theta energy: -112.460 Dist. restrs. and SS energy: 50.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1123.243783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.243783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.852665 (E_RNA) where: Base-Base interactions energy: -850.031 where: short stacking energy: -369.455 Base-Backbone interact. energy: 0.127 local terms energy: -319.948441 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -66.204 flat angles C4'-P-C4' energy: -75.255 flat angles P-C4'-P energy: -41.684 tors. eta vs tors. theta energy: -92.943 Dist. restrs. and SS energy: 46.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -964.550753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.550753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.425388 (E_RNA) where: Base-Base interactions energy: -687.193 where: short stacking energy: -269.165 Base-Backbone interact. energy: 2.892 local terms energy: -326.124320 where: bonds (distance) C4'-P energy: -73.754 bonds (distance) P-C4' energy: -67.295 flat angles C4'-P-C4' energy: -68.308 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -78.053 Dist. restrs. and SS energy: 45.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1527.834187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.834187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.570451 (E_RNA) where: Base-Base interactions energy: -1074.802 where: short stacking energy: -446.882 Base-Backbone interact. energy: -2.583 local terms energy: -497.185419 where: bonds (distance) C4'-P energy: -89.347 bonds (distance) P-C4' energy: -89.991 flat angles C4'-P-C4' energy: -106.967 flat angles P-C4'-P energy: -71.409 tors. eta vs tors. theta energy: -139.472 Dist. restrs. and SS energy: 46.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1485.478263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.478263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.796113 (E_RNA) where: Base-Base interactions energy: -1071.906 where: short stacking energy: -462.374 Base-Backbone interact. energy: -2.304 local terms energy: -453.586215 where: bonds (distance) C4'-P energy: -82.728 bonds (distance) P-C4' energy: -75.741 flat angles C4'-P-C4' energy: -97.141 flat angles P-C4'-P energy: -59.206 tors. eta vs tors. theta energy: -138.770 Dist. restrs. and SS energy: 42.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1438.883039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.883039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.498622 (E_RNA) where: Base-Base interactions energy: -1006.629 where: short stacking energy: -437.284 Base-Backbone interact. energy: -3.013 local terms energy: -476.855910 where: bonds (distance) C4'-P energy: -72.119 bonds (distance) P-C4' energy: -106.038 flat angles C4'-P-C4' energy: -101.594 flat angles P-C4'-P energy: -67.329 tors. eta vs tors. theta energy: -129.775 Dist. restrs. and SS energy: 47.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1379.723572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.723572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.475141 (E_RNA) where: Base-Base interactions energy: -962.584 where: short stacking energy: -396.175 Base-Backbone interact. energy: -2.746 local terms energy: -455.145204 where: bonds (distance) C4'-P energy: -82.858 bonds (distance) P-C4' energy: -80.035 flat angles C4'-P-C4' energy: -95.742 flat angles P-C4'-P energy: -73.289 tors. eta vs tors. theta energy: -123.222 Dist. restrs. and SS energy: 40.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1339.481909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.481909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.746747 (E_RNA) where: Base-Base interactions energy: -961.795 where: short stacking energy: -413.939 Base-Backbone interact. energy: -1.324 local terms energy: -422.627249 where: bonds (distance) C4'-P energy: -63.644 bonds (distance) P-C4' energy: -78.936 flat angles C4'-P-C4' energy: -94.777 flat angles P-C4'-P energy: -67.115 tors. eta vs tors. theta energy: -118.156 Dist. restrs. and SS energy: 46.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1332.837183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.837183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.301368 (E_RNA) where: Base-Base interactions energy: -934.143 where: short stacking energy: -402.357 Base-Backbone interact. energy: -1.850 local terms energy: -438.308661 where: bonds (distance) C4'-P energy: -60.913 bonds (distance) P-C4' energy: -81.259 flat angles C4'-P-C4' energy: -98.762 flat angles P-C4'-P energy: -64.067 tors. eta vs tors. theta energy: -133.307 Dist. restrs. and SS energy: 41.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1265.429738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.429738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.822065 (E_RNA) where: Base-Base interactions energy: -902.354 where: short stacking energy: -357.464 Base-Backbone interact. energy: -0.454 local terms energy: -411.014326 where: bonds (distance) C4'-P energy: -76.226 bonds (distance) P-C4' energy: -79.964 flat angles C4'-P-C4' energy: -84.055 flat angles P-C4'-P energy: -61.118 tors. eta vs tors. theta energy: -109.651 Dist. restrs. and SS energy: 48.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1167.034429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.034429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.223212 (E_RNA) where: Base-Base interactions energy: -825.129 where: short stacking energy: -349.417 Base-Backbone interact. energy: -0.459 local terms energy: -398.635234 where: bonds (distance) C4'-P energy: -67.732 bonds (distance) P-C4' energy: -86.747 flat angles C4'-P-C4' energy: -79.236 flat angles P-C4'-P energy: -57.686 tors. eta vs tors. theta energy: -107.235 Dist. restrs. and SS energy: 57.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1142.341745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.341745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.922564 (E_RNA) where: Base-Base interactions energy: -826.154 where: short stacking energy: -324.111 Base-Backbone interact. energy: -1.499 local terms energy: -359.269571 where: bonds (distance) C4'-P energy: -64.034 bonds (distance) P-C4' energy: -71.607 flat angles C4'-P-C4' energy: -84.760 flat angles P-C4'-P energy: -45.275 tors. eta vs tors. theta energy: -93.593 Dist. restrs. and SS energy: 44.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1042.857053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.857053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.403875 (E_RNA) where: Base-Base interactions energy: -750.735 where: short stacking energy: -299.275 Base-Backbone interact. energy: -1.514 local terms energy: -350.154917 where: bonds (distance) C4'-P energy: -81.856 bonds (distance) P-C4' energy: -77.792 flat angles C4'-P-C4' energy: -64.252 flat angles P-C4'-P energy: -45.210 tors. eta vs tors. theta energy: -81.045 Dist. restrs. and SS energy: 59.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1510.143092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.143092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.772243 (E_RNA) where: Base-Base interactions energy: -1056.398 where: short stacking energy: -475.001 Base-Backbone interact. energy: -3.643 local terms energy: -498.731307 where: bonds (distance) C4'-P energy: -74.228 bonds (distance) P-C4' energy: -93.202 flat angles C4'-P-C4' energy: -113.100 flat angles P-C4'-P energy: -74.273 tors. eta vs tors. theta energy: -143.928 Dist. restrs. and SS energy: 48.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1500.505561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.505561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.727831 (E_RNA) where: Base-Base interactions energy: -1055.462 where: short stacking energy: -457.023 Base-Backbone interact. energy: 3.706 local terms energy: -496.971965 where: bonds (distance) C4'-P energy: -83.598 bonds (distance) P-C4' energy: -89.631 flat angles C4'-P-C4' energy: -104.137 flat angles P-C4'-P energy: -74.650 tors. eta vs tors. theta energy: -144.956 Dist. restrs. and SS energy: 48.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1443.268805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.268805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.746165 (E_RNA) where: Base-Base interactions energy: -996.946 where: short stacking energy: -418.483 Base-Backbone interact. energy: 0.008 local terms energy: -487.808388 where: bonds (distance) C4'-P energy: -86.327 bonds (distance) P-C4' energy: -102.154 flat angles C4'-P-C4' energy: -99.122 flat angles P-C4'-P energy: -63.802 tors. eta vs tors. theta energy: -136.404 Dist. restrs. and SS energy: 41.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1393.058174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.058174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.388009 (E_RNA) where: Base-Base interactions energy: -989.551 where: short stacking energy: -435.829 Base-Backbone interact. energy: 1.110 local terms energy: -450.946851 where: bonds (distance) C4'-P energy: -84.327 bonds (distance) P-C4' energy: -86.844 flat angles C4'-P-C4' energy: -91.177 flat angles P-C4'-P energy: -59.679 tors. eta vs tors. theta energy: -128.920 Dist. restrs. and SS energy: 46.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1351.089677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.089677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.257971 (E_RNA) where: Base-Base interactions energy: -956.317 where: short stacking energy: -401.850 Base-Backbone interact. energy: -1.678 local terms energy: -442.263111 where: bonds (distance) C4'-P energy: -81.256 bonds (distance) P-C4' energy: -76.598 flat angles C4'-P-C4' energy: -95.730 flat angles P-C4'-P energy: -59.890 tors. eta vs tors. theta energy: -128.789 Dist. restrs. and SS energy: 49.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1308.217176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.217176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.706576 (E_RNA) where: Base-Base interactions energy: -917.352 where: short stacking energy: -390.440 Base-Backbone interact. energy: -0.332 local terms energy: -433.022222 where: bonds (distance) C4'-P energy: -88.603 bonds (distance) P-C4' energy: -69.869 flat angles C4'-P-C4' energy: -92.386 flat angles P-C4'-P energy: -61.231 tors. eta vs tors. theta energy: -120.933 Dist. restrs. and SS energy: 42.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1242.632077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.632077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.256486 (E_RNA) where: Base-Base interactions energy: -876.555 where: short stacking energy: -381.215 Base-Backbone interact. energy: -2.103 local terms energy: -411.599288 where: bonds (distance) C4'-P energy: -65.134 bonds (distance) P-C4' energy: -71.569 flat angles C4'-P-C4' energy: -99.411 flat angles P-C4'-P energy: -57.756 tors. eta vs tors. theta energy: -117.729 Dist. restrs. and SS energy: 47.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1157.395842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.395842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.576068 (E_RNA) where: Base-Base interactions energy: -824.267 where: short stacking energy: -332.990 Base-Backbone interact. energy: -3.158 local terms energy: -378.150933 where: bonds (distance) C4'-P energy: -70.820 bonds (distance) P-C4' energy: -74.456 flat angles C4'-P-C4' energy: -85.535 flat angles P-C4'-P energy: -55.953 tors. eta vs tors. theta energy: -91.388 Dist. restrs. and SS energy: 48.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1140.771811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.771811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.678778 (E_RNA) where: Base-Base interactions energy: -825.517 where: short stacking energy: -321.717 Base-Backbone interact. energy: -1.844 local terms energy: -362.317501 where: bonds (distance) C4'-P energy: -68.140 bonds (distance) P-C4' energy: -69.622 flat angles C4'-P-C4' energy: -80.495 flat angles P-C4'-P energy: -50.307 tors. eta vs tors. theta energy: -93.753 Dist. restrs. and SS energy: 48.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -952.528348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.528348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.986195 (E_RNA) where: Base-Base interactions energy: -704.286 where: short stacking energy: -278.487 Base-Backbone interact. energy: -0.207 local terms energy: -323.493029 where: bonds (distance) C4'-P energy: -61.279 bonds (distance) P-C4' energy: -74.410 flat angles C4'-P-C4' energy: -73.906 flat angles P-C4'-P energy: -42.380 tors. eta vs tors. theta energy: -71.518 Dist. restrs. and SS energy: 75.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1506.086315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.086315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.709891 (E_RNA) where: Base-Base interactions energy: -1048.951 where: short stacking energy: -450.210 Base-Backbone interact. energy: -0.638 local terms energy: -498.120731 where: bonds (distance) C4'-P energy: -94.348 bonds (distance) P-C4' energy: -89.336 flat angles C4'-P-C4' energy: -105.399 flat angles P-C4'-P energy: -68.318 tors. eta vs tors. theta energy: -140.721 Dist. restrs. and SS energy: 41.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1520.720296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.720296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.630169 (E_RNA) where: Base-Base interactions energy: -1076.852 where: short stacking energy: -442.400 Base-Backbone interact. energy: -0.062 local terms energy: -493.715644 where: bonds (distance) C4'-P energy: -90.452 bonds (distance) P-C4' energy: -94.996 flat angles C4'-P-C4' energy: -96.185 flat angles P-C4'-P energy: -78.528 tors. eta vs tors. theta energy: -133.554 Dist. restrs. and SS energy: 49.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1426.862536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.862536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.560364 (E_RNA) where: Base-Base interactions energy: -1008.982 where: short stacking energy: -423.520 Base-Backbone interact. energy: -3.055 local terms energy: -457.523384 where: bonds (distance) C4'-P energy: -82.987 bonds (distance) P-C4' energy: -79.614 flat angles C4'-P-C4' energy: -100.986 flat angles P-C4'-P energy: -69.199 tors. eta vs tors. theta energy: -124.738 Dist. restrs. and SS energy: 42.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1383.284769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.284769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.473182 (E_RNA) where: Base-Base interactions energy: -979.504 where: short stacking energy: -419.196 Base-Backbone interact. energy: -0.559 local terms energy: -446.409975 where: bonds (distance) C4'-P energy: -84.779 bonds (distance) P-C4' energy: -87.181 flat angles C4'-P-C4' energy: -91.754 flat angles P-C4'-P energy: -59.823 tors. eta vs tors. theta energy: -122.873 Dist. restrs. and SS energy: 43.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1327.308464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.308464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.604542 (E_RNA) where: Base-Base interactions energy: -923.858 where: short stacking energy: -393.077 Base-Backbone interact. energy: -1.302 local terms energy: -454.444576 where: bonds (distance) C4'-P energy: -87.055 bonds (distance) P-C4' energy: -85.621 flat angles C4'-P-C4' energy: -100.396 flat angles P-C4'-P energy: -60.916 tors. eta vs tors. theta energy: -120.457 Dist. restrs. and SS energy: 52.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1348.461606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.461606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.544594 (E_RNA) where: Base-Base interactions energy: -955.130 where: short stacking energy: -395.259 Base-Backbone interact. energy: -2.056 local terms energy: -437.358202 where: bonds (distance) C4'-P energy: -79.984 bonds (distance) P-C4' energy: -81.422 flat angles C4'-P-C4' energy: -94.294 flat angles P-C4'-P energy: -58.131 tors. eta vs tors. theta energy: -123.527 Dist. restrs. and SS energy: 46.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1255.100401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.100401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.467056 (E_RNA) where: Base-Base interactions energy: -885.224 where: short stacking energy: -377.776 Base-Backbone interact. energy: -0.754 local terms energy: -411.488828 where: bonds (distance) C4'-P energy: -77.509 bonds (distance) P-C4' energy: -63.236 flat angles C4'-P-C4' energy: -93.581 flat angles P-C4'-P energy: -56.424 tors. eta vs tors. theta energy: -120.739 Dist. restrs. and SS energy: 42.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1129.211915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.211915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.567945 (E_RNA) where: Base-Base interactions energy: -796.372 where: short stacking energy: -336.695 Base-Backbone interact. energy: 1.805 local terms energy: -379.000682 where: bonds (distance) C4'-P energy: -68.567 bonds (distance) P-C4' energy: -82.272 flat angles C4'-P-C4' energy: -82.025 flat angles P-C4'-P energy: -45.977 tors. eta vs tors. theta energy: -100.160 Dist. restrs. and SS energy: 44.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1095.731125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.731125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.961175 (E_RNA) where: Base-Base interactions energy: -789.081 where: short stacking energy: -303.768 Base-Backbone interact. energy: -1.870 local terms energy: -351.009666 where: bonds (distance) C4'-P energy: -74.306 bonds (distance) P-C4' energy: -61.864 flat angles C4'-P-C4' energy: -69.916 flat angles P-C4'-P energy: -55.385 tors. eta vs tors. theta energy: -89.538 Dist. restrs. and SS energy: 46.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -989.159654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.159654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.063907 (E_RNA) where: Base-Base interactions energy: -707.796 where: short stacking energy: -292.117 Base-Backbone interact. energy: -2.296 local terms energy: -346.971420 where: bonds (distance) C4'-P energy: -62.332 bonds (distance) P-C4' energy: -71.565 flat angles C4'-P-C4' energy: -82.344 flat angles P-C4'-P energy: -49.885 tors. eta vs tors. theta energy: -80.845 Dist. restrs. and SS energy: 67.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1535.536433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.536433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.419158 (E_RNA) where: Base-Base interactions energy: -1087.210 where: short stacking energy: -452.418 Base-Backbone interact. energy: -3.484 local terms energy: -489.725369 where: bonds (distance) C4'-P energy: -76.417 bonds (distance) P-C4' energy: -91.235 flat angles C4'-P-C4' energy: -106.495 flat angles P-C4'-P energy: -81.790 tors. eta vs tors. theta energy: -133.789 Dist. restrs. and SS energy: 44.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1466.256645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.256645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.709418 (E_RNA) where: Base-Base interactions energy: -1037.195 where: short stacking energy: -439.354 Base-Backbone interact. energy: -2.922 local terms energy: -468.592138 where: bonds (distance) C4'-P energy: -74.470 bonds (distance) P-C4' energy: -94.103 flat angles C4'-P-C4' energy: -93.701 flat angles P-C4'-P energy: -72.336 tors. eta vs tors. theta energy: -133.983 Dist. restrs. and SS energy: 42.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1398.769845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.769845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.025684 (E_RNA) where: Base-Base interactions energy: -980.556 where: short stacking energy: -429.033 Base-Backbone interact. energy: 4.287 local terms energy: -469.756175 where: bonds (distance) C4'-P energy: -82.750 bonds (distance) P-C4' energy: -84.252 flat angles C4'-P-C4' energy: -97.945 flat angles P-C4'-P energy: -70.719 tors. eta vs tors. theta energy: -134.092 Dist. restrs. and SS energy: 47.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1411.332273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.332273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.332112 (E_RNA) where: Base-Base interactions energy: -990.945 where: short stacking energy: -418.407 Base-Backbone interact. energy: -0.270 local terms energy: -466.117636 where: bonds (distance) C4'-P energy: -79.526 bonds (distance) P-C4' energy: -94.604 flat angles C4'-P-C4' energy: -98.544 flat angles P-C4'-P energy: -70.492 tors. eta vs tors. theta energy: -122.951 Dist. restrs. and SS energy: 46.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1369.566967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.566967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.699689 (E_RNA) where: Base-Base interactions energy: -959.993 where: short stacking energy: -424.925 Base-Backbone interact. energy: -0.752 local terms energy: -457.955345 where: bonds (distance) C4'-P energy: -82.642 bonds (distance) P-C4' energy: -85.036 flat angles C4'-P-C4' energy: -93.838 flat angles P-C4'-P energy: -68.328 tors. eta vs tors. theta energy: -128.112 Dist. restrs. and SS energy: 49.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1307.462378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.462378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.484203 (E_RNA) where: Base-Base interactions energy: -916.155 where: short stacking energy: -374.923 Base-Backbone interact. energy: -0.620 local terms energy: -432.708832 where: bonds (distance) C4'-P energy: -77.498 bonds (distance) P-C4' energy: -74.096 flat angles C4'-P-C4' energy: -99.648 flat angles P-C4'-P energy: -59.096 tors. eta vs tors. theta energy: -122.371 Dist. restrs. and SS energy: 42.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1203.020771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.020771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.590597 (E_RNA) where: Base-Base interactions energy: -848.080 where: short stacking energy: -356.128 Base-Backbone interact. energy: -1.013 local terms energy: -401.497508 where: bonds (distance) C4'-P energy: -67.686 bonds (distance) P-C4' energy: -86.168 flat angles C4'-P-C4' energy: -87.617 flat angles P-C4'-P energy: -48.766 tors. eta vs tors. theta energy: -111.261 Dist. restrs. and SS energy: 47.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1109.947077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.947077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.543237 (E_RNA) where: Base-Base interactions energy: -786.504 where: short stacking energy: -319.758 Base-Backbone interact. energy: 4.570 local terms energy: -368.609253 where: bonds (distance) C4'-P energy: -76.328 bonds (distance) P-C4' energy: -89.017 flat angles C4'-P-C4' energy: -78.570 flat angles P-C4'-P energy: -42.445 tors. eta vs tors. theta energy: -82.249 Dist. restrs. and SS energy: 40.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1160.402387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.402387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.776424 (E_RNA) where: Base-Base interactions energy: -832.648 where: short stacking energy: -337.540 Base-Backbone interact. energy: -3.647 local terms energy: -375.481644 where: bonds (distance) C4'-P energy: -77.738 bonds (distance) P-C4' energy: -67.638 flat angles C4'-P-C4' energy: -76.229 flat angles P-C4'-P energy: -62.237 tors. eta vs tors. theta energy: -91.639 Dist. restrs. and SS energy: 51.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1025.284922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.284922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.685780 (E_RNA) where: Base-Base interactions energy: -760.623 where: short stacking energy: -305.877 Base-Backbone interact. energy: -0.619 local terms energy: -318.443280 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -61.469 flat angles C4'-P-C4' energy: -73.291 flat angles P-C4'-P energy: -53.841 tors. eta vs tors. theta energy: -81.763 Dist. restrs. and SS energy: 54.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1544.467441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.467441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.725158 (E_RNA) where: Base-Base interactions energy: -1101.046 where: short stacking energy: -442.355 Base-Backbone interact. energy: -3.895 local terms energy: -486.784742 where: bonds (distance) C4'-P energy: -90.271 bonds (distance) P-C4' energy: -94.271 flat angles C4'-P-C4' energy: -103.883 flat angles P-C4'-P energy: -68.849 tors. eta vs tors. theta energy: -129.511 Dist. restrs. and SS energy: 47.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1453.863126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.863126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.010591 (E_RNA) where: Base-Base interactions energy: -1009.346 where: short stacking energy: -436.593 Base-Backbone interact. energy: -3.580 local terms energy: -489.083715 where: bonds (distance) C4'-P energy: -86.258 bonds (distance) P-C4' energy: -90.419 flat angles C4'-P-C4' energy: -100.210 flat angles P-C4'-P energy: -80.609 tors. eta vs tors. theta energy: -131.588 Dist. restrs. and SS energy: 48.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1413.986577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.986577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.114067 (E_RNA) where: Base-Base interactions energy: -997.633 where: short stacking energy: -417.979 Base-Backbone interact. energy: -1.969 local terms energy: -456.511696 where: bonds (distance) C4'-P energy: -80.532 bonds (distance) P-C4' energy: -77.622 flat angles C4'-P-C4' energy: -100.031 flat angles P-C4'-P energy: -67.440 tors. eta vs tors. theta energy: -130.886 Dist. restrs. and SS energy: 42.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1385.973355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.973355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.801332 (E_RNA) where: Base-Base interactions energy: -965.730 where: short stacking energy: -424.976 Base-Backbone interact. energy: -3.406 local terms energy: -459.664748 where: bonds (distance) C4'-P energy: -94.517 bonds (distance) P-C4' energy: -77.373 flat angles C4'-P-C4' energy: -100.346 flat angles P-C4'-P energy: -55.428 tors. eta vs tors. theta energy: -132.001 Dist. restrs. and SS energy: 42.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1367.531247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.531247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.930710 (E_RNA) where: Base-Base interactions energy: -965.859 where: short stacking energy: -405.832 Base-Backbone interact. energy: -1.827 local terms energy: -448.244845 where: bonds (distance) C4'-P energy: -72.341 bonds (distance) P-C4' energy: -86.836 flat angles C4'-P-C4' energy: -100.776 flat angles P-C4'-P energy: -59.889 tors. eta vs tors. theta energy: -128.403 Dist. restrs. and SS energy: 48.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1284.421016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.421016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.977210 (E_RNA) where: Base-Base interactions energy: -901.115 where: short stacking energy: -385.351 Base-Backbone interact. energy: -1.412 local terms energy: -427.449767 where: bonds (distance) C4'-P energy: -75.853 bonds (distance) P-C4' energy: -65.268 flat angles C4'-P-C4' energy: -93.877 flat angles P-C4'-P energy: -71.032 tors. eta vs tors. theta energy: -121.421 Dist. restrs. and SS energy: 45.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1223.949445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.949445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.829750 (E_RNA) where: Base-Base interactions energy: -860.089 where: short stacking energy: -359.768 Base-Backbone interact. energy: -1.068 local terms energy: -406.673066 where: bonds (distance) C4'-P energy: -82.483 bonds (distance) P-C4' energy: -82.904 flat angles C4'-P-C4' energy: -91.461 flat angles P-C4'-P energy: -49.636 tors. eta vs tors. theta energy: -100.188 Dist. restrs. and SS energy: 43.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1173.209087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.209087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.850926 (E_RNA) where: Base-Base interactions energy: -847.402 where: short stacking energy: -350.068 Base-Backbone interact. energy: -0.551 local terms energy: -372.897109 where: bonds (distance) C4'-P energy: -83.920 bonds (distance) P-C4' energy: -70.860 flat angles C4'-P-C4' energy: -77.780 flat angles P-C4'-P energy: -46.266 tors. eta vs tors. theta energy: -94.071 Dist. restrs. and SS energy: 47.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1078.161610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.161610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.929776 (E_RNA) where: Base-Base interactions energy: -748.005 where: short stacking energy: -295.579 Base-Backbone interact. energy: -2.012 local terms energy: -374.912965 where: bonds (distance) C4'-P energy: -73.064 bonds (distance) P-C4' energy: -77.945 flat angles C4'-P-C4' energy: -87.902 flat angles P-C4'-P energy: -62.451 tors. eta vs tors. theta energy: -73.552 Dist. restrs. and SS energy: 46.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1023.670671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.670671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.188728 (E_RNA) where: Base-Base interactions energy: -716.030 where: short stacking energy: -300.399 Base-Backbone interact. energy: 1.303 local terms energy: -366.461069 where: bonds (distance) C4'-P energy: -69.169 bonds (distance) P-C4' energy: -76.609 flat angles C4'-P-C4' energy: -87.289 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -93.189 Dist. restrs. and SS energy: 57.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1539.555066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.555066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.033876 (E_RNA) where: Base-Base interactions energy: -1096.636 where: short stacking energy: -432.488 Base-Backbone interact. energy: -1.953 local terms energy: -486.445042 where: bonds (distance) C4'-P energy: -100.109 bonds (distance) P-C4' energy: -89.224 flat angles C4'-P-C4' energy: -105.870 flat angles P-C4'-P energy: -62.007 tors. eta vs tors. theta energy: -129.236 Dist. restrs. and SS energy: 45.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1472.058724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.058724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.266320 (E_RNA) where: Base-Base interactions energy: -1024.488 where: short stacking energy: -449.315 Base-Backbone interact. energy: -0.407 local terms energy: -490.371131 where: bonds (distance) C4'-P energy: -93.417 bonds (distance) P-C4' energy: -76.730 flat angles C4'-P-C4' energy: -109.899 flat angles P-C4'-P energy: -66.795 tors. eta vs tors. theta energy: -143.529 Dist. restrs. and SS energy: 43.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1435.663753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.663753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.147260 (E_RNA) where: Base-Base interactions energy: -998.456 where: short stacking energy: -427.505 Base-Backbone interact. energy: -1.513 local terms energy: -477.178458 where: bonds (distance) C4'-P energy: -87.565 bonds (distance) P-C4' energy: -91.628 flat angles C4'-P-C4' energy: -101.872 flat angles P-C4'-P energy: -53.776 tors. eta vs tors. theta energy: -142.337 Dist. restrs. and SS energy: 41.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1398.600960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.600960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.239599 (E_RNA) where: Base-Base interactions energy: -961.355 where: short stacking energy: -429.144 Base-Backbone interact. energy: -0.403 local terms energy: -479.481377 where: bonds (distance) C4'-P energy: -90.507 bonds (distance) P-C4' energy: -91.896 flat angles C4'-P-C4' energy: -91.477 flat angles P-C4'-P energy: -76.896 tors. eta vs tors. theta energy: -128.705 Dist. restrs. and SS energy: 42.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1331.491116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.491116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.489034 (E_RNA) where: Base-Base interactions energy: -933.540 where: short stacking energy: -384.548 Base-Backbone interact. energy: 4.086 local terms energy: -442.035218 where: bonds (distance) C4'-P energy: -78.960 bonds (distance) P-C4' energy: -85.171 flat angles C4'-P-C4' energy: -85.977 flat angles P-C4'-P energy: -68.958 tors. eta vs tors. theta energy: -122.968 Dist. restrs. and SS energy: 39.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1351.189952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.189952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.381986 (E_RNA) where: Base-Base interactions energy: -953.474 where: short stacking energy: -399.081 Base-Backbone interact. energy: -2.194 local terms energy: -436.713580 where: bonds (distance) C4'-P energy: -69.150 bonds (distance) P-C4' energy: -79.096 flat angles C4'-P-C4' energy: -87.560 flat angles P-C4'-P energy: -67.053 tors. eta vs tors. theta energy: -133.856 Dist. restrs. and SS energy: 41.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1216.036513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.036513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.556335 (E_RNA) where: Base-Base interactions energy: -837.300 where: short stacking energy: -349.037 Base-Backbone interact. energy: -2.522 local terms energy: -418.734675 where: bonds (distance) C4'-P energy: -72.465 bonds (distance) P-C4' energy: -73.273 flat angles C4'-P-C4' energy: -100.816 flat angles P-C4'-P energy: -64.999 tors. eta vs tors. theta energy: -107.182 Dist. restrs. and SS energy: 42.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1175.537517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.537517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.475278 (E_RNA) where: Base-Base interactions energy: -833.134 where: short stacking energy: -349.220 Base-Backbone interact. energy: -1.297 local terms energy: -390.043800 where: bonds (distance) C4'-P energy: -65.032 bonds (distance) P-C4' energy: -77.579 flat angles C4'-P-C4' energy: -91.966 flat angles P-C4'-P energy: -61.875 tors. eta vs tors. theta energy: -93.591 Dist. restrs. and SS energy: 48.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1108.318542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.318542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.440858 (E_RNA) where: Base-Base interactions energy: -769.866 where: short stacking energy: -325.015 Base-Backbone interact. energy: -1.675 local terms energy: -380.900003 where: bonds (distance) C4'-P energy: -77.719 bonds (distance) P-C4' energy: -65.269 flat angles C4'-P-C4' energy: -83.073 flat angles P-C4'-P energy: -56.988 tors. eta vs tors. theta energy: -97.851 Dist. restrs. and SS energy: 44.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1023.437077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.437077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.963062 (E_RNA) where: Base-Base interactions energy: -705.623 where: short stacking energy: -290.968 Base-Backbone interact. energy: -0.652 local terms energy: -360.687561 where: bonds (distance) C4'-P energy: -67.515 bonds (distance) P-C4' energy: -79.405 flat angles C4'-P-C4' energy: -74.377 flat angles P-C4'-P energy: -55.083 tors. eta vs tors. theta energy: -84.308 Dist. restrs. and SS energy: 43.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1527.386319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.386319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.810467 (E_RNA) where: Base-Base interactions energy: -1098.837 where: short stacking energy: -432.188 Base-Backbone interact. energy: -1.524 local terms energy: -470.449982 where: bonds (distance) C4'-P energy: -94.626 bonds (distance) P-C4' energy: -83.863 flat angles C4'-P-C4' energy: -98.241 flat angles P-C4'-P energy: -71.304 tors. eta vs tors. theta energy: -122.417 Dist. restrs. and SS energy: 43.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1489.837075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.837075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.095757 (E_RNA) where: Base-Base interactions energy: -1043.718 where: short stacking energy: -465.393 Base-Backbone interact. energy: 1.432 local terms energy: -494.809731 where: bonds (distance) C4'-P energy: -94.751 bonds (distance) P-C4' energy: -89.987 flat angles C4'-P-C4' energy: -105.338 flat angles P-C4'-P energy: -61.553 tors. eta vs tors. theta energy: -143.181 Dist. restrs. and SS energy: 47.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1466.108403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.108403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.128631 (E_RNA) where: Base-Base interactions energy: -1017.175 where: short stacking energy: -455.541 Base-Backbone interact. energy: -0.104 local terms energy: -490.849374 where: bonds (distance) C4'-P energy: -84.282 bonds (distance) P-C4' energy: -94.361 flat angles C4'-P-C4' energy: -101.650 flat angles P-C4'-P energy: -59.471 tors. eta vs tors. theta energy: -151.084 Dist. restrs. and SS energy: 42.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1378.354368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.354368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.059734 (E_RNA) where: Base-Base interactions energy: -982.494 where: short stacking energy: -430.217 Base-Backbone interact. energy: -0.645 local terms energy: -441.920257 where: bonds (distance) C4'-P energy: -79.500 bonds (distance) P-C4' energy: -78.625 flat angles C4'-P-C4' energy: -92.220 flat angles P-C4'-P energy: -74.138 tors. eta vs tors. theta energy: -117.437 Dist. restrs. and SS energy: 46.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1357.045476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.045476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.775520 (E_RNA) where: Base-Base interactions energy: -940.297 where: short stacking energy: -419.248 Base-Backbone interact. energy: -2.250 local terms energy: -456.228952 where: bonds (distance) C4'-P energy: -97.239 bonds (distance) P-C4' energy: -76.808 flat angles C4'-P-C4' energy: -95.722 flat angles P-C4'-P energy: -66.468 tors. eta vs tors. theta energy: -119.993 Dist. restrs. and SS energy: 41.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1345.894681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.894681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.460508 (E_RNA) where: Base-Base interactions energy: -955.892 where: short stacking energy: -406.498 Base-Backbone interact. energy: -0.985 local terms energy: -431.583235 where: bonds (distance) C4'-P energy: -76.851 bonds (distance) P-C4' energy: -85.067 flat angles C4'-P-C4' energy: -92.894 flat angles P-C4'-P energy: -47.565 tors. eta vs tors. theta energy: -129.206 Dist. restrs. and SS energy: 42.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1235.308936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.308936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.955313 (E_RNA) where: Base-Base interactions energy: -873.006 where: short stacking energy: -371.394 Base-Backbone interact. energy: -0.219 local terms energy: -402.730701 where: bonds (distance) C4'-P energy: -62.569 bonds (distance) P-C4' energy: -77.935 flat angles C4'-P-C4' energy: -89.640 flat angles P-C4'-P energy: -60.219 tors. eta vs tors. theta energy: -112.368 Dist. restrs. and SS energy: 40.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1152.286754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.286754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.148155 (E_RNA) where: Base-Base interactions energy: -835.043 where: short stacking energy: -336.854 Base-Backbone interact. energy: -2.106 local terms energy: -355.999115 where: bonds (distance) C4'-P energy: -59.423 bonds (distance) P-C4' energy: -68.643 flat angles C4'-P-C4' energy: -81.858 flat angles P-C4'-P energy: -53.577 tors. eta vs tors. theta energy: -92.498 Dist. restrs. and SS energy: 40.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1119.972599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.972599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.494162 (E_RNA) where: Base-Base interactions energy: -814.922 where: short stacking energy: -323.064 Base-Backbone interact. energy: -2.194 local terms energy: -349.378774 where: bonds (distance) C4'-P energy: -79.267 bonds (distance) P-C4' energy: -66.542 flat angles C4'-P-C4' energy: -70.705 flat angles P-C4'-P energy: -44.898 tors. eta vs tors. theta energy: -87.967 Dist. restrs. and SS energy: 46.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1039.496157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.496157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.267919 (E_RNA) where: Base-Base interactions energy: -744.244 where: short stacking energy: -305.532 Base-Backbone interact. energy: -2.375 local terms energy: -349.649061 where: bonds (distance) C4'-P energy: -58.590 bonds (distance) P-C4' energy: -74.123 flat angles C4'-P-C4' energy: -75.265 flat angles P-C4'-P energy: -53.859 tors. eta vs tors. theta energy: -87.811 Dist. restrs. and SS energy: 56.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1516.821192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.821192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.094400 (E_RNA) where: Base-Base interactions energy: -1087.854 where: short stacking energy: -452.387 Base-Backbone interact. energy: -0.772 local terms energy: -473.468566 where: bonds (distance) C4'-P energy: -101.455 bonds (distance) P-C4' energy: -85.424 flat angles C4'-P-C4' energy: -94.358 flat angles P-C4'-P energy: -69.742 tors. eta vs tors. theta energy: -122.489 Dist. restrs. and SS energy: 45.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1488.485398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.485398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.337772 (E_RNA) where: Base-Base interactions energy: -1044.886 where: short stacking energy: -462.164 Base-Backbone interact. energy: -1.271 local terms energy: -488.181159 where: bonds (distance) C4'-P energy: -75.670 bonds (distance) P-C4' energy: -97.204 flat angles C4'-P-C4' energy: -102.287 flat angles P-C4'-P energy: -63.444 tors. eta vs tors. theta energy: -149.576 Dist. restrs. and SS energy: 45.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1442.046730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.046730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.975838 (E_RNA) where: Base-Base interactions energy: -1032.028 where: short stacking energy: -444.760 Base-Backbone interact. energy: 0.380 local terms energy: -458.327641 where: bonds (distance) C4'-P energy: -75.818 bonds (distance) P-C4' energy: -71.559 flat angles C4'-P-C4' energy: -106.522 flat angles P-C4'-P energy: -71.482 tors. eta vs tors. theta energy: -132.946 Dist. restrs. and SS energy: 47.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1373.832662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.832662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.802726 (E_RNA) where: Base-Base interactions energy: -968.902 where: short stacking energy: -409.203 Base-Backbone interact. energy: 0.076 local terms energy: -444.976755 where: bonds (distance) C4'-P energy: -78.469 bonds (distance) P-C4' energy: -85.529 flat angles C4'-P-C4' energy: -93.873 flat angles P-C4'-P energy: -68.940 tors. eta vs tors. theta energy: -118.166 Dist. restrs. and SS energy: 39.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1343.635859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.635859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.133231 (E_RNA) where: Base-Base interactions energy: -953.840 where: short stacking energy: -395.672 Base-Backbone interact. energy: -2.355 local terms energy: -428.938347 where: bonds (distance) C4'-P energy: -85.398 bonds (distance) P-C4' energy: -77.164 flat angles C4'-P-C4' energy: -89.052 flat angles P-C4'-P energy: -58.943 tors. eta vs tors. theta energy: -118.381 Dist. restrs. and SS energy: 41.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1332.313243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.313243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.342323 (E_RNA) where: Base-Base interactions energy: -931.376 where: short stacking energy: -398.782 Base-Backbone interact. energy: -0.738 local terms energy: -449.228650 where: bonds (distance) C4'-P energy: -89.756 bonds (distance) P-C4' energy: -92.972 flat angles C4'-P-C4' energy: -87.311 flat angles P-C4'-P energy: -49.208 tors. eta vs tors. theta energy: -129.982 Dist. restrs. and SS energy: 49.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1249.357245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.357245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.718528 (E_RNA) where: Base-Base interactions energy: -889.872 where: short stacking energy: -362.689 Base-Backbone interact. energy: -0.168 local terms energy: -406.678730 where: bonds (distance) C4'-P energy: -79.217 bonds (distance) P-C4' energy: -87.105 flat angles C4'-P-C4' energy: -91.563 flat angles P-C4'-P energy: -48.054 tors. eta vs tors. theta energy: -100.739 Dist. restrs. and SS energy: 47.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1140.471619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.471619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.645409 (E_RNA) where: Base-Base interactions energy: -830.837 where: short stacking energy: -349.439 Base-Backbone interact. energy: 3.808 local terms energy: -353.615841 where: bonds (distance) C4'-P energy: -75.256 bonds (distance) P-C4' energy: -68.661 flat angles C4'-P-C4' energy: -71.265 flat angles P-C4'-P energy: -42.122 tors. eta vs tors. theta energy: -96.313 Dist. restrs. and SS energy: 40.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1076.629744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.629744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.936883 (E_RNA) where: Base-Base interactions energy: -763.105 where: short stacking energy: -312.351 Base-Backbone interact. energy: -1.773 local terms energy: -362.059609 where: bonds (distance) C4'-P energy: -75.253 bonds (distance) P-C4' energy: -77.785 flat angles C4'-P-C4' energy: -73.694 flat angles P-C4'-P energy: -44.478 tors. eta vs tors. theta energy: -90.849 Dist. restrs. and SS energy: 50.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1015.943858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.943858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.622874 (E_RNA) where: Base-Base interactions energy: -745.358 where: short stacking energy: -292.939 Base-Backbone interact. energy: 4.640 local terms energy: -328.904835 where: bonds (distance) C4'-P energy: -58.738 bonds (distance) P-C4' energy: -59.105 flat angles C4'-P-C4' energy: -81.875 flat angles P-C4'-P energy: -51.483 tors. eta vs tors. theta energy: -77.703 Dist. restrs. and SS energy: 53.679 (S_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: 225 Temperature: 0.900000 Total energy: -1517.119891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.119891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.661619 (E_RNA) where: Base-Base interactions energy: -1066.596 where: short stacking energy: -454.955 Base-Backbone interact. energy: -1.256 local terms energy: -497.809548 where: bonds (distance) C4'-P energy: -89.946 bonds (distance) P-C4' energy: -89.852 flat angles C4'-P-C4' energy: -113.989 flat angles P-C4'-P energy: -66.890 tors. eta vs tors. theta energy: -137.132 Dist. restrs. and SS energy: 48.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1486.825939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.825939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.446830 (E_RNA) where: Base-Base interactions energy: -1035.585 where: short stacking energy: -454.530 Base-Backbone interact. energy: -0.624 local terms energy: -497.238629 where: bonds (distance) C4'-P energy: -89.162 bonds (distance) P-C4' energy: -98.326 flat angles C4'-P-C4' energy: -99.378 flat angles P-C4'-P energy: -66.871 tors. eta vs tors. theta energy: -143.502 Dist. restrs. and SS energy: 46.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1427.476062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.476062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.870753 (E_RNA) where: Base-Base interactions energy: -1017.675 where: short stacking energy: -426.723 Base-Backbone interact. energy: 0.166 local terms energy: -454.362525 where: bonds (distance) C4'-P energy: -75.842 bonds (distance) P-C4' energy: -84.050 flat angles C4'-P-C4' energy: -104.521 flat angles P-C4'-P energy: -56.463 tors. eta vs tors. theta energy: -133.486 Dist. restrs. and SS energy: 44.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1418.741300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.741300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.884081 (E_RNA) where: Base-Base interactions energy: -986.674 where: short stacking energy: -417.211 Base-Backbone interact. energy: -2.278 local terms energy: -473.932303 where: bonds (distance) C4'-P energy: -84.285 bonds (distance) P-C4' energy: -92.994 flat angles C4'-P-C4' energy: -98.569 flat angles P-C4'-P energy: -75.621 tors. eta vs tors. theta energy: -122.462 Dist. restrs. and SS energy: 44.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1318.192095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.192095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.531312 (E_RNA) where: Base-Base interactions energy: -923.902 where: short stacking energy: -386.798 Base-Backbone interact. energy: 3.113 local terms energy: -441.741790 where: bonds (distance) C4'-P energy: -85.412 bonds (distance) P-C4' energy: -81.047 flat angles C4'-P-C4' energy: -91.755 flat angles P-C4'-P energy: -64.153 tors. eta vs tors. theta energy: -119.375 Dist. restrs. and SS energy: 44.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1312.357708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.357708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.566558 (E_RNA) where: Base-Base interactions energy: -929.060 where: short stacking energy: -404.495 Base-Backbone interact. energy: -0.400 local terms energy: -430.106087 where: bonds (distance) C4'-P energy: -81.215 bonds (distance) P-C4' energy: -79.592 flat angles C4'-P-C4' energy: -86.070 flat angles P-C4'-P energy: -57.054 tors. eta vs tors. theta energy: -126.175 Dist. restrs. and SS energy: 47.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1273.842910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.842910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.182318 (E_RNA) where: Base-Base interactions energy: -901.155 where: short stacking energy: -393.086 Base-Backbone interact. energy: -2.860 local terms energy: -416.166885 where: bonds (distance) C4'-P energy: -59.434 bonds (distance) P-C4' energy: -76.021 flat angles C4'-P-C4' energy: -96.806 flat angles P-C4'-P energy: -67.706 tors. eta vs tors. theta energy: -116.200 Dist. restrs. and SS energy: 46.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1182.174995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.174995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.100050 (E_RNA) where: Base-Base interactions energy: -816.513 where: short stacking energy: -343.890 Base-Backbone interact. energy: 1.306 local terms energy: -404.892796 where: bonds (distance) C4'-P energy: -77.496 bonds (distance) P-C4' energy: -70.828 flat angles C4'-P-C4' energy: -80.414 flat angles P-C4'-P energy: -63.449 tors. eta vs tors. theta energy: -112.706 Dist. restrs. and SS energy: 37.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1106.500780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.500780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.452108 (E_RNA) where: Base-Base interactions energy: -785.434 where: short stacking energy: -332.568 Base-Backbone interact. energy: -0.164 local terms energy: -366.854147 where: bonds (distance) C4'-P energy: -64.148 bonds (distance) P-C4' energy: -75.543 flat angles C4'-P-C4' energy: -89.740 flat angles P-C4'-P energy: -42.845 tors. eta vs tors. theta energy: -94.578 Dist. restrs. and SS energy: 45.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -973.837836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.837836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.029995 (E_RNA) where: Base-Base interactions energy: -701.137 where: short stacking energy: -297.965 Base-Backbone interact. energy: -0.543 local terms energy: -312.350676 where: bonds (distance) C4'-P energy: -65.879 bonds (distance) P-C4' energy: -60.998 flat angles C4'-P-C4' energy: -73.444 flat angles P-C4'-P energy: -42.539 tors. eta vs tors. theta energy: -69.491 Dist. restrs. and SS energy: 40.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1530.677673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.677673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.847823 (E_RNA) where: Base-Base interactions energy: -1077.282 where: short stacking energy: -450.379 Base-Backbone interact. energy: -0.599 local terms energy: -500.966970 where: bonds (distance) C4'-P energy: -96.782 bonds (distance) P-C4' energy: -96.540 flat angles C4'-P-C4' energy: -104.618 flat angles P-C4'-P energy: -71.713 tors. eta vs tors. theta energy: -131.314 Dist. restrs. and SS energy: 48.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1488.098815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.098815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.264936 (E_RNA) where: Base-Base interactions energy: -1034.517 where: short stacking energy: -451.617 Base-Backbone interact. energy: -1.526 local terms energy: -499.222534 where: bonds (distance) C4'-P energy: -84.584 bonds (distance) P-C4' energy: -97.969 flat angles C4'-P-C4' energy: -103.162 flat angles P-C4'-P energy: -83.432 tors. eta vs tors. theta energy: -130.075 Dist. restrs. and SS energy: 47.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1444.466864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.466864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.143471 (E_RNA) where: Base-Base interactions energy: -1024.618 where: short stacking energy: -442.819 Base-Backbone interact. energy: -0.910 local terms energy: -465.615424 where: bonds (distance) C4'-P energy: -71.952 bonds (distance) P-C4' energy: -87.099 flat angles C4'-P-C4' energy: -104.021 flat angles P-C4'-P energy: -61.904 tors. eta vs tors. theta energy: -140.639 Dist. restrs. and SS energy: 46.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1404.150760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.150760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.747420 (E_RNA) where: Base-Base interactions energy: -991.874 where: short stacking energy: -436.725 Base-Backbone interact. energy: 0.429 local terms energy: -457.302903 where: bonds (distance) C4'-P energy: -81.924 bonds (distance) P-C4' energy: -82.137 flat angles C4'-P-C4' energy: -96.299 flat angles P-C4'-P energy: -68.560 tors. eta vs tors. theta energy: -128.383 Dist. restrs. and SS energy: 44.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1336.067142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.067142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.202941 (E_RNA) where: Base-Base interactions energy: -940.767 where: short stacking energy: -396.952 Base-Backbone interact. energy: -0.853 local terms energy: -435.582903 where: bonds (distance) C4'-P energy: -81.370 bonds (distance) P-C4' energy: -78.636 flat angles C4'-P-C4' energy: -91.661 flat angles P-C4'-P energy: -66.438 tors. eta vs tors. theta energy: -117.479 Dist. restrs. and SS energy: 41.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1334.970200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.970200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.818598 (E_RNA) where: Base-Base interactions energy: -949.387 where: short stacking energy: -395.362 Base-Backbone interact. energy: -0.602 local terms energy: -427.829300 where: bonds (distance) C4'-P energy: -83.531 bonds (distance) P-C4' energy: -70.995 flat angles C4'-P-C4' energy: -90.258 flat angles P-C4'-P energy: -61.400 tors. eta vs tors. theta energy: -121.646 Dist. restrs. and SS energy: 42.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1263.526721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.526721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.065874 (E_RNA) where: Base-Base interactions energy: -909.716 where: short stacking energy: -382.799 Base-Backbone interact. energy: 1.166 local terms energy: -397.515306 where: bonds (distance) C4'-P energy: -57.441 bonds (distance) P-C4' energy: -85.701 flat angles C4'-P-C4' energy: -79.958 flat angles P-C4'-P energy: -55.387 tors. eta vs tors. theta energy: -119.028 Dist. restrs. and SS energy: 42.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1142.284193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.284193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.801622 (E_RNA) where: Base-Base interactions energy: -811.784 where: short stacking energy: -334.083 Base-Backbone interact. energy: -0.479 local terms energy: -370.537916 where: bonds (distance) C4'-P energy: -74.642 bonds (distance) P-C4' energy: -75.183 flat angles C4'-P-C4' energy: -82.141 flat angles P-C4'-P energy: -39.820 tors. eta vs tors. theta energy: -98.753 Dist. restrs. and SS energy: 40.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1134.645360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.645360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.342778 (E_RNA) where: Base-Base interactions energy: -821.417 where: short stacking energy: -321.354 Base-Backbone interact. energy: -1.750 local terms energy: -361.176085 where: bonds (distance) C4'-P energy: -61.210 bonds (distance) P-C4' energy: -71.520 flat angles C4'-P-C4' energy: -76.196 flat angles P-C4'-P energy: -52.501 tors. eta vs tors. theta energy: -99.749 Dist. restrs. and SS energy: 49.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -994.736877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.736877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.904654 (E_RNA) where: Base-Base interactions energy: -684.540 where: short stacking energy: -285.550 Base-Backbone interact. energy: 2.117 local terms energy: -366.482254 where: bonds (distance) C4'-P energy: -70.905 bonds (distance) P-C4' energy: -74.141 flat angles C4'-P-C4' energy: -80.512 flat angles P-C4'-P energy: -54.953 tors. eta vs tors. theta energy: -85.970 Dist. restrs. and SS energy: 54.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1539.380814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.380814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.271538 (E_RNA) where: Base-Base interactions energy: -1084.640 where: short stacking energy: -453.013 Base-Backbone interact. energy: 1.433 local terms energy: -504.064468 where: bonds (distance) C4'-P energy: -92.155 bonds (distance) P-C4' energy: -91.035 flat angles C4'-P-C4' energy: -101.891 flat angles P-C4'-P energy: -80.542 tors. eta vs tors. theta energy: -138.442 Dist. restrs. and SS energy: 47.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1469.411876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.411876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.813474 (E_RNA) where: Base-Base interactions energy: -1033.955 where: short stacking energy: -443.570 Base-Backbone interact. energy: -0.192 local terms energy: -477.666849 where: bonds (distance) C4'-P energy: -81.007 bonds (distance) P-C4' energy: -85.011 flat angles C4'-P-C4' energy: -106.096 flat angles P-C4'-P energy: -68.383 tors. eta vs tors. theta energy: -137.169 Dist. restrs. and SS energy: 42.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1431.354674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.354674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.463242 (E_RNA) where: Base-Base interactions energy: -992.779 where: short stacking energy: -426.116 Base-Backbone interact. energy: -0.554 local terms energy: -482.130162 where: bonds (distance) C4'-P energy: -94.267 bonds (distance) P-C4' energy: -96.152 flat angles C4'-P-C4' energy: -99.409 flat angles P-C4'-P energy: -69.499 tors. eta vs tors. theta energy: -122.803 Dist. restrs. and SS energy: 44.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1397.729515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.729515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.509876 (E_RNA) where: Base-Base interactions energy: -967.827 where: short stacking energy: -407.513 Base-Backbone interact. energy: -2.595 local terms energy: -471.088006 where: bonds (distance) C4'-P energy: -90.553 bonds (distance) P-C4' energy: -91.974 flat angles C4'-P-C4' energy: -100.373 flat angles P-C4'-P energy: -57.628 tors. eta vs tors. theta energy: -130.561 Dist. restrs. and SS energy: 43.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1349.371808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.371808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.301949 (E_RNA) where: Base-Base interactions energy: -944.200 where: short stacking energy: -392.533 Base-Backbone interact. energy: -0.889 local terms energy: -445.212464 where: bonds (distance) C4'-P energy: -87.159 bonds (distance) P-C4' energy: -80.145 flat angles C4'-P-C4' energy: -85.088 flat angles P-C4'-P energy: -73.408 tors. eta vs tors. theta energy: -119.413 Dist. restrs. and SS energy: 40.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1335.792880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.792880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.574639 (E_RNA) where: Base-Base interactions energy: -936.810 where: short stacking energy: -383.643 Base-Backbone interact. energy: -0.618 local terms energy: -438.147359 where: bonds (distance) C4'-P energy: -76.223 bonds (distance) P-C4' energy: -82.530 flat angles C4'-P-C4' energy: -94.011 flat angles P-C4'-P energy: -62.960 tors. eta vs tors. theta energy: -122.423 Dist. restrs. and SS energy: 39.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1273.056707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.056707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.957646 (E_RNA) where: Base-Base interactions energy: -916.752 where: short stacking energy: -384.740 Base-Backbone interact. energy: -2.603 local terms energy: -395.602771 where: bonds (distance) C4'-P energy: -74.854 bonds (distance) P-C4' energy: -78.686 flat angles C4'-P-C4' energy: -89.451 flat angles P-C4'-P energy: -48.270 tors. eta vs tors. theta energy: -104.343 Dist. restrs. and SS energy: 41.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1159.896414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.896414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.868103 (E_RNA) where: Base-Base interactions energy: -840.237 where: short stacking energy: -367.191 Base-Backbone interact. energy: 0.710 local terms energy: -363.340641 where: bonds (distance) C4'-P energy: -61.912 bonds (distance) P-C4' energy: -53.994 flat angles C4'-P-C4' energy: -87.702 flat angles P-C4'-P energy: -56.601 tors. eta vs tors. theta energy: -103.132 Dist. restrs. and SS energy: 42.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1181.000691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.000691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.044942 (E_RNA) where: Base-Base interactions energy: -851.259 where: short stacking energy: -332.520 Base-Backbone interact. energy: -1.923 local terms energy: -371.863573 where: bonds (distance) C4'-P energy: -77.577 bonds (distance) P-C4' energy: -65.924 flat angles C4'-P-C4' energy: -70.371 flat angles P-C4'-P energy: -56.460 tors. eta vs tors. theta energy: -101.531 Dist. restrs. and SS energy: 44.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -962.186361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.186361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.658230 (E_RNA) where: Base-Base interactions energy: -695.316 where: short stacking energy: -277.844 Base-Backbone interact. energy: -1.671 local terms energy: -317.671297 where: bonds (distance) C4'-P energy: -50.695 bonds (distance) P-C4' energy: -81.124 flat angles C4'-P-C4' energy: -66.514 flat angles P-C4'-P energy: -49.985 tors. eta vs tors. theta energy: -69.352 Dist. restrs. and SS energy: 52.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1542.865844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.865844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.859677 (E_RNA) where: Base-Base interactions energy: -1090.604 where: short stacking energy: -441.896 Base-Backbone interact. energy: 0.858 local terms energy: -498.113588 where: bonds (distance) C4'-P energy: -84.598 bonds (distance) P-C4' energy: -97.126 flat angles C4'-P-C4' energy: -105.249 flat angles P-C4'-P energy: -75.220 tors. eta vs tors. theta energy: -135.921 Dist. restrs. and SS energy: 44.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1487.461365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.461365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.980108 (E_RNA) where: Base-Base interactions energy: -1047.731 where: short stacking energy: -458.356 Base-Backbone interact. energy: -1.444 local terms energy: -483.804848 where: bonds (distance) C4'-P energy: -87.496 bonds (distance) P-C4' energy: -84.634 flat angles C4'-P-C4' energy: -101.565 flat angles P-C4'-P energy: -68.087 tors. eta vs tors. theta energy: -142.023 Dist. restrs. and SS energy: 45.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1406.154204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.154204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.717997 (E_RNA) where: Base-Base interactions energy: -983.995 where: short stacking energy: -426.339 Base-Backbone interact. energy: -1.947 local terms energy: -464.776391 where: bonds (distance) C4'-P energy: -89.084 bonds (distance) P-C4' energy: -79.167 flat angles C4'-P-C4' energy: -104.669 flat angles P-C4'-P energy: -64.977 tors. eta vs tors. theta energy: -126.879 Dist. restrs. and SS energy: 44.564 (S_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: 228 Temperature: 1.050000 Total energy: -1431.773142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.773142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.618453 (E_RNA) where: Base-Base interactions energy: -997.064 where: short stacking energy: -436.546 Base-Backbone interact. energy: -0.220 local terms energy: -480.334693 where: bonds (distance) C4'-P energy: -93.142 bonds (distance) P-C4' energy: -86.788 flat angles C4'-P-C4' energy: -99.129 flat angles P-C4'-P energy: -58.234 tors. eta vs tors. theta energy: -143.041 Dist. restrs. and SS energy: 45.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1332.693022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.693022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.221485 (E_RNA) where: Base-Base interactions energy: -921.836 where: short stacking energy: -400.764 Base-Backbone interact. energy: -2.877 local terms energy: -449.508285 where: bonds (distance) C4'-P energy: -81.364 bonds (distance) P-C4' energy: -84.819 flat angles C4'-P-C4' energy: -105.554 flat angles P-C4'-P energy: -52.115 tors. eta vs tors. theta energy: -125.657 Dist. restrs. and SS energy: 41.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1318.965955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.965955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.685981 (E_RNA) where: Base-Base interactions energy: -917.716 where: short stacking energy: -384.973 Base-Backbone interact. energy: -0.749 local terms energy: -442.220915 where: bonds (distance) C4'-P energy: -82.171 bonds (distance) P-C4' energy: -80.711 flat angles C4'-P-C4' energy: -94.212 flat angles P-C4'-P energy: -59.060 tors. eta vs tors. theta energy: -126.066 Dist. restrs. and SS energy: 41.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1267.626728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.626728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.079193 (E_RNA) where: Base-Base interactions energy: -905.795 where: short stacking energy: -368.233 Base-Backbone interact. energy: 8.902 local terms energy: -411.186494 where: bonds (distance) C4'-P energy: -65.590 bonds (distance) P-C4' energy: -78.747 flat angles C4'-P-C4' energy: -92.320 flat angles P-C4'-P energy: -56.567 tors. eta vs tors. theta energy: -117.962 Dist. restrs. and SS energy: 40.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1143.096422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.096422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.282274 (E_RNA) where: Base-Base interactions energy: -822.475 where: short stacking energy: -321.362 Base-Backbone interact. energy: -2.393 local terms energy: -359.413830 where: bonds (distance) C4'-P energy: -77.503 bonds (distance) P-C4' energy: -74.592 flat angles C4'-P-C4' energy: -76.038 flat angles P-C4'-P energy: -42.738 tors. eta vs tors. theta energy: -88.542 Dist. restrs. and SS energy: 41.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1154.261046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.261046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.467732 (E_RNA) where: Base-Base interactions energy: -816.805 where: short stacking energy: -326.417 Base-Backbone interact. energy: -3.585 local terms energy: -377.078258 where: bonds (distance) C4'-P energy: -57.022 bonds (distance) P-C4' energy: -73.555 flat angles C4'-P-C4' energy: -85.384 flat angles P-C4'-P energy: -59.970 tors. eta vs tors. theta energy: -101.147 Dist. restrs. and SS energy: 43.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1048.019781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.019781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.180579 (E_RNA) where: Base-Base interactions energy: -751.251 where: short stacking energy: -314.633 Base-Backbone interact. energy: 0.133 local terms energy: -346.062948 where: bonds (distance) C4'-P energy: -63.944 bonds (distance) P-C4' energy: -70.061 flat angles C4'-P-C4' energy: -73.820 flat angles P-C4'-P energy: -47.438 tors. eta vs tors. theta energy: -90.800 Dist. restrs. and SS energy: 49.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1536.392427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.392427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.091976 (E_RNA) where: Base-Base interactions energy: -1088.508 where: short stacking energy: -457.595 Base-Backbone interact. energy: -2.587 local terms energy: -490.997268 where: bonds (distance) C4'-P energy: -79.254 bonds (distance) P-C4' energy: -91.754 flat angles C4'-P-C4' energy: -106.714 flat angles P-C4'-P energy: -75.370 tors. eta vs tors. theta energy: -137.906 Dist. restrs. and SS energy: 45.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1465.270684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.270684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.151709 (E_RNA) where: Base-Base interactions energy: -1010.893 where: short stacking energy: -435.684 Base-Backbone interact. energy: -2.351 local terms energy: -493.907943 where: bonds (distance) C4'-P energy: -86.298 bonds (distance) P-C4' energy: -101.531 flat angles C4'-P-C4' energy: -108.050 flat angles P-C4'-P energy: -65.531 tors. eta vs tors. theta energy: -132.499 Dist. restrs. and SS energy: 41.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1429.488152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.488152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.289891 (E_RNA) where: Base-Base interactions energy: -998.084 where: short stacking energy: -416.637 Base-Backbone interact. energy: 1.410 local terms energy: -474.615706 where: bonds (distance) C4'-P energy: -89.115 bonds (distance) P-C4' energy: -92.892 flat angles C4'-P-C4' energy: -100.487 flat angles P-C4'-P energy: -61.768 tors. eta vs tors. theta energy: -130.355 Dist. restrs. and SS energy: 41.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1416.291905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.291905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.322651 (E_RNA) where: Base-Base interactions energy: -978.624 where: short stacking energy: -436.894 Base-Backbone interact. energy: 0.003 local terms energy: -481.701845 where: bonds (distance) C4'-P energy: -84.547 bonds (distance) P-C4' energy: -80.096 flat angles C4'-P-C4' energy: -107.462 flat angles P-C4'-P energy: -67.338 tors. eta vs tors. theta energy: -142.259 Dist. restrs. and SS energy: 44.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1335.482872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.482872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.335812 (E_RNA) where: Base-Base interactions energy: -910.955 where: short stacking energy: -397.961 Base-Backbone interact. energy: -1.731 local terms energy: -468.649752 where: bonds (distance) C4'-P energy: -83.405 bonds (distance) P-C4' energy: -94.825 flat angles C4'-P-C4' energy: -94.651 flat angles P-C4'-P energy: -77.423 tors. eta vs tors. theta energy: -118.345 Dist. restrs. and SS energy: 45.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1309.202961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.202961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.985168 (E_RNA) where: Base-Base interactions energy: -919.819 where: short stacking energy: -375.097 Base-Backbone interact. energy: -1.028 local terms energy: -427.138121 where: bonds (distance) C4'-P energy: -83.434 bonds (distance) P-C4' energy: -74.412 flat angles C4'-P-C4' energy: -86.786 flat angles P-C4'-P energy: -68.968 tors. eta vs tors. theta energy: -113.538 Dist. restrs. and SS energy: 38.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1277.934625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.934625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.628363 (E_RNA) where: Base-Base interactions energy: -882.172 where: short stacking energy: -387.556 Base-Backbone interact. energy: -1.145 local terms energy: -437.310991 where: bonds (distance) C4'-P energy: -82.169 bonds (distance) P-C4' energy: -92.692 flat angles C4'-P-C4' energy: -87.613 flat angles P-C4'-P energy: -50.426 tors. eta vs tors. theta energy: -124.411 Dist. restrs. and SS energy: 42.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1191.380106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.380106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.002257 (E_RNA) where: Base-Base interactions energy: -847.564 where: short stacking energy: -338.806 Base-Backbone interact. energy: 0.186 local terms energy: -381.624310 where: bonds (distance) C4'-P energy: -77.484 bonds (distance) P-C4' energy: -68.677 flat angles C4'-P-C4' energy: -76.551 flat angles P-C4'-P energy: -51.957 tors. eta vs tors. theta energy: -106.954 Dist. restrs. and SS energy: 37.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1121.865726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.865726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.751626 (E_RNA) where: Base-Base interactions energy: -788.927 where: short stacking energy: -336.315 Base-Backbone interact. energy: 0.144 local terms energy: -378.968562 where: bonds (distance) C4'-P energy: -81.789 bonds (distance) P-C4' energy: -63.998 flat angles C4'-P-C4' energy: -87.469 flat angles P-C4'-P energy: -45.509 tors. eta vs tors. theta energy: -100.204 Dist. restrs. and SS energy: 45.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1031.900160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.900160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.413000 (E_RNA) where: Base-Base interactions energy: -744.606 where: short stacking energy: -311.475 Base-Backbone interact. energy: -1.400 local terms energy: -330.406464 where: bonds (distance) C4'-P energy: -61.024 bonds (distance) P-C4' energy: -72.982 flat angles C4'-P-C4' energy: -71.732 flat angles P-C4'-P energy: -43.398 tors. eta vs tors. theta energy: -81.270 Dist. restrs. and SS energy: 44.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1558.892472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.892472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.622221 (E_RNA) where: Base-Base interactions energy: -1101.118 where: short stacking energy: -445.531 Base-Backbone interact. energy: -2.673 local terms energy: -502.830999 where: bonds (distance) C4'-P energy: -81.761 bonds (distance) P-C4' energy: -92.614 flat angles C4'-P-C4' energy: -110.001 flat angles P-C4'-P energy: -83.149 tors. eta vs tors. theta energy: -135.306 Dist. restrs. and SS energy: 47.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1479.850764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.850764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.686803 (E_RNA) where: Base-Base interactions energy: -1023.037 where: short stacking energy: -449.248 Base-Backbone interact. energy: 0.209 local terms energy: -501.858351 where: bonds (distance) C4'-P energy: -91.192 bonds (distance) P-C4' energy: -88.241 flat angles C4'-P-C4' energy: -101.427 flat angles P-C4'-P energy: -63.982 tors. eta vs tors. theta energy: -157.016 Dist. restrs. and SS energy: 44.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1412.265934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.265934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.648526 (E_RNA) where: Base-Base interactions energy: -980.972 where: short stacking energy: -412.505 Base-Backbone interact. energy: 1.121 local terms energy: -475.796809 where: bonds (distance) C4'-P energy: -87.858 bonds (distance) P-C4' energy: -92.687 flat angles C4'-P-C4' energy: -99.279 flat angles P-C4'-P energy: -64.262 tors. eta vs tors. theta energy: -131.710 Dist. restrs. and SS energy: 43.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1389.659903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.659903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.502595 (E_RNA) where: Base-Base interactions energy: -974.302 where: short stacking energy: -392.378 Base-Backbone interact. energy: -3.527 local terms energy: -454.673632 where: bonds (distance) C4'-P energy: -82.187 bonds (distance) P-C4' energy: -82.694 flat angles C4'-P-C4' energy: -101.837 flat angles P-C4'-P energy: -71.007 tors. eta vs tors. theta energy: -116.948 Dist. restrs. and SS energy: 42.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1335.072679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.072679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.714203 (E_RNA) where: Base-Base interactions energy: -942.504 where: short stacking energy: -404.963 Base-Backbone interact. energy: 3.108 local terms energy: -443.317654 where: bonds (distance) C4'-P energy: -75.434 bonds (distance) P-C4' energy: -86.684 flat angles C4'-P-C4' energy: -100.124 flat angles P-C4'-P energy: -64.670 tors. eta vs tors. theta energy: -116.405 Dist. restrs. and SS energy: 47.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1287.697712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.697712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.289603 (E_RNA) where: Base-Base interactions energy: -894.021 where: short stacking energy: -383.760 Base-Backbone interact. energy: -6.642 local terms energy: -426.626595 where: bonds (distance) C4'-P energy: -90.945 bonds (distance) P-C4' energy: -66.627 flat angles C4'-P-C4' energy: -98.374 flat angles P-C4'-P energy: -56.337 tors. eta vs tors. theta energy: -114.343 Dist. restrs. and SS energy: 39.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1287.659005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.659005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.090345 (E_RNA) where: Base-Base interactions energy: -923.514 where: short stacking energy: -376.530 Base-Backbone interact. energy: 3.027 local terms energy: -407.603349 where: bonds (distance) C4'-P energy: -70.097 bonds (distance) P-C4' energy: -78.103 flat angles C4'-P-C4' energy: -81.622 flat angles P-C4'-P energy: -60.151 tors. eta vs tors. theta energy: -117.631 Dist. restrs. and SS energy: 40.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1195.778742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.778742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.352792 (E_RNA) where: Base-Base interactions energy: -870.012 where: short stacking energy: -354.860 Base-Backbone interact. energy: -2.313 local terms energy: -365.027972 where: bonds (distance) C4'-P energy: -69.777 bonds (distance) P-C4' energy: -72.658 flat angles C4'-P-C4' energy: -85.694 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -103.757 Dist. restrs. and SS energy: 41.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1087.143732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.143732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.629458 (E_RNA) where: Base-Base interactions energy: -757.538 where: short stacking energy: -303.541 Base-Backbone interact. energy: -2.754 local terms energy: -376.337643 where: bonds (distance) C4'-P energy: -83.447 bonds (distance) P-C4' energy: -72.832 flat angles C4'-P-C4' energy: -77.508 flat angles P-C4'-P energy: -54.964 tors. eta vs tors. theta energy: -87.586 Dist. restrs. and SS energy: 49.486 (S_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: 230 Temperature: 1.350000 Total energy: -1052.373655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.373655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.783456 (E_RNA) where: Base-Base interactions energy: -724.872 where: short stacking energy: -297.764 Base-Backbone interact. energy: -2.384 local terms energy: -365.527067 where: bonds (distance) C4'-P energy: -76.268 bonds (distance) P-C4' energy: -78.367 flat angles C4'-P-C4' energy: -74.710 flat angles P-C4'-P energy: -46.502 tors. eta vs tors. theta energy: -89.679 Dist. restrs. and SS energy: 40.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1547.123607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.123607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.904098 (E_RNA) where: Base-Base interactions energy: -1091.959 where: short stacking energy: -437.183 Base-Backbone interact. energy: -2.699 local terms energy: -501.246208 where: bonds (distance) C4'-P energy: -83.938 bonds (distance) P-C4' energy: -99.884 flat angles C4'-P-C4' energy: -105.674 flat angles P-C4'-P energy: -77.257 tors. eta vs tors. theta energy: -134.493 Dist. restrs. and SS energy: 48.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1472.407024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.407024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.651616 (E_RNA) where: Base-Base interactions energy: -1039.712 where: short stacking energy: -434.315 Base-Backbone interact. energy: -2.477 local terms energy: -475.462402 where: bonds (distance) C4'-P energy: -93.546 bonds (distance) P-C4' energy: -77.041 flat angles C4'-P-C4' energy: -97.090 flat angles P-C4'-P energy: -75.621 tors. eta vs tors. theta energy: -132.165 Dist. restrs. and SS energy: 45.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1443.355778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.355778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.967490 (E_RNA) where: Base-Base interactions energy: -995.480 where: short stacking energy: -424.713 Base-Backbone interact. energy: -3.247 local terms energy: -490.240303 where: bonds (distance) C4'-P energy: -95.320 bonds (distance) P-C4' energy: -86.108 flat angles C4'-P-C4' energy: -103.399 flat angles P-C4'-P energy: -70.787 tors. eta vs tors. theta energy: -134.626 Dist. restrs. and SS energy: 45.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1397.646461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.646461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.609766 (E_RNA) where: Base-Base interactions energy: -981.649 where: short stacking energy: -422.119 Base-Backbone interact. energy: 2.362 local terms energy: -463.322692 where: bonds (distance) C4'-P energy: -94.598 bonds (distance) P-C4' energy: -77.868 flat angles C4'-P-C4' energy: -95.349 flat angles P-C4'-P energy: -64.989 tors. eta vs tors. theta energy: -130.519 Dist. restrs. and SS energy: 44.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1322.001290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.001290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.618151 (E_RNA) where: Base-Base interactions energy: -931.176 where: short stacking energy: -384.733 Base-Backbone interact. energy: -2.880 local terms energy: -429.562335 where: bonds (distance) C4'-P energy: -86.308 bonds (distance) P-C4' energy: -83.612 flat angles C4'-P-C4' energy: -85.062 flat angles P-C4'-P energy: -59.421 tors. eta vs tors. theta energy: -115.159 Dist. restrs. and SS energy: 41.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1329.290190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.290190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.954852 (E_RNA) where: Base-Base interactions energy: -930.622 where: short stacking energy: -393.081 Base-Backbone interact. energy: 0.250 local terms energy: -440.583555 where: bonds (distance) C4'-P energy: -87.085 bonds (distance) P-C4' energy: -84.803 flat angles C4'-P-C4' energy: -92.803 flat angles P-C4'-P energy: -44.941 tors. eta vs tors. theta energy: -130.951 Dist. restrs. and SS energy: 41.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1265.955507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.955507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.537988 (E_RNA) where: Base-Base interactions energy: -886.263 where: short stacking energy: -393.179 Base-Backbone interact. energy: -0.912 local terms energy: -416.363237 where: bonds (distance) C4'-P energy: -90.852 bonds (distance) P-C4' energy: -62.921 flat angles C4'-P-C4' energy: -78.418 flat angles P-C4'-P energy: -61.898 tors. eta vs tors. theta energy: -122.274 Dist. restrs. and SS energy: 37.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1209.270607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.270607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.077764 (E_RNA) where: Base-Base interactions energy: -860.812 where: short stacking energy: -373.131 Base-Backbone interact. energy: 1.434 local terms energy: -393.699888 where: bonds (distance) C4'-P energy: -64.107 bonds (distance) P-C4' energy: -79.527 flat angles C4'-P-C4' energy: -85.066 flat angles P-C4'-P energy: -56.127 tors. eta vs tors. theta energy: -108.874 Dist. restrs. and SS energy: 43.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1018.346494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.346494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.406415 (E_RNA) where: Base-Base interactions energy: -729.652 where: short stacking energy: -306.618 Base-Backbone interact. energy: -0.710 local terms energy: -341.044713 where: bonds (distance) C4'-P energy: -68.702 bonds (distance) P-C4' energy: -71.334 flat angles C4'-P-C4' energy: -71.189 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -90.512 Dist. restrs. and SS energy: 53.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -996.154317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.154317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.609289 (E_RNA) where: Base-Base interactions energy: -710.138 where: short stacking energy: -281.938 Base-Backbone interact. energy: 1.322 local terms energy: -328.793725 where: bonds (distance) C4'-P energy: -55.614 bonds (distance) P-C4' energy: -73.314 flat angles C4'-P-C4' energy: -73.189 flat angles P-C4'-P energy: -42.272 tors. eta vs tors. theta energy: -84.405 Dist. restrs. and SS energy: 41.455 (S_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: -1538.785338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.785338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.542065 (E_RNA) where: Base-Base interactions energy: -1079.253 where: short stacking energy: -438.034 Base-Backbone interact. energy: -3.652 local terms energy: -501.636201 where: bonds (distance) C4'-P energy: -86.579 bonds (distance) P-C4' energy: -93.081 flat angles C4'-P-C4' energy: -108.352 flat angles P-C4'-P energy: -76.331 tors. eta vs tors. theta energy: -137.293 Dist. restrs. and SS energy: 45.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1490.806966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.806966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.124044 (E_RNA) where: Base-Base interactions energy: -1051.753 where: short stacking energy: -439.501 Base-Backbone interact. energy: 2.423 local terms energy: -484.793775 where: bonds (distance) C4'-P energy: -83.907 bonds (distance) P-C4' energy: -94.064 flat angles C4'-P-C4' energy: -106.728 flat angles P-C4'-P energy: -60.569 tors. eta vs tors. theta energy: -139.526 Dist. restrs. and SS energy: 43.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1443.205287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.205287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.649631 (E_RNA) where: Base-Base interactions energy: -1004.993 where: short stacking energy: -431.510 Base-Backbone interact. energy: -3.034 local terms energy: -478.623319 where: bonds (distance) C4'-P energy: -84.816 bonds (distance) P-C4' energy: -89.993 flat angles C4'-P-C4' energy: -95.646 flat angles P-C4'-P energy: -68.340 tors. eta vs tors. theta energy: -139.828 Dist. restrs. and SS energy: 43.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1393.144777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.144777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.847345 (E_RNA) where: Base-Base interactions energy: -977.321 where: short stacking energy: -421.122 Base-Backbone interact. energy: -2.587 local terms energy: -457.939623 where: bonds (distance) C4'-P energy: -83.178 bonds (distance) P-C4' energy: -95.936 flat angles C4'-P-C4' energy: -94.518 flat angles P-C4'-P energy: -58.849 tors. eta vs tors. theta energy: -125.458 Dist. restrs. and SS energy: 44.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1348.040249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.040249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.094924 (E_RNA) where: Base-Base interactions energy: -948.654 where: short stacking energy: -403.973 Base-Backbone interact. energy: -1.556 local terms energy: -438.884674 where: bonds (distance) C4'-P energy: -63.739 bonds (distance) P-C4' energy: -86.998 flat angles C4'-P-C4' energy: -100.191 flat angles P-C4'-P energy: -73.027 tors. eta vs tors. theta energy: -114.929 Dist. restrs. and SS energy: 41.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1326.373478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.373478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.162798 (E_RNA) where: Base-Base interactions energy: -932.728 where: short stacking energy: -390.656 Base-Backbone interact. energy: -3.140 local terms energy: -431.295074 where: bonds (distance) C4'-P energy: -83.304 bonds (distance) P-C4' energy: -65.966 flat angles C4'-P-C4' energy: -90.432 flat angles P-C4'-P energy: -67.579 tors. eta vs tors. theta energy: -124.014 Dist. restrs. and SS energy: 40.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1233.264550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.264550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.540111 (E_RNA) where: Base-Base interactions energy: -847.343 where: short stacking energy: -371.697 Base-Backbone interact. energy: 0.979 local terms energy: -429.176221 where: bonds (distance) C4'-P energy: -78.773 bonds (distance) P-C4' energy: -73.390 flat angles C4'-P-C4' energy: -90.171 flat angles P-C4'-P energy: -61.919 tors. eta vs tors. theta energy: -124.924 Dist. restrs. and SS energy: 42.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1178.803156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.803156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.909923 (E_RNA) where: Base-Base interactions energy: -833.642 where: short stacking energy: -349.649 Base-Backbone interact. energy: -1.113 local terms energy: -390.154885 where: bonds (distance) C4'-P energy: -76.481 bonds (distance) P-C4' energy: -78.577 flat angles C4'-P-C4' energy: -82.669 flat angles P-C4'-P energy: -47.235 tors. eta vs tors. theta energy: -105.192 Dist. restrs. and SS energy: 46.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1089.852155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.852155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.276072 (E_RNA) where: Base-Base interactions energy: -790.297 where: short stacking energy: -303.995 Base-Backbone interact. energy: 1.848 local terms energy: -351.826994 where: bonds (distance) C4'-P energy: -55.528 bonds (distance) P-C4' energy: -68.991 flat angles C4'-P-C4' energy: -87.464 flat angles P-C4'-P energy: -41.147 tors. eta vs tors. theta energy: -98.697 Dist. restrs. and SS energy: 50.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1014.758060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.758060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.766982 (E_RNA) where: Base-Base interactions energy: -717.422 where: short stacking energy: -297.189 Base-Backbone interact. energy: -2.062 local terms energy: -337.283011 where: bonds (distance) C4'-P energy: -75.008 bonds (distance) P-C4' energy: -61.020 flat angles C4'-P-C4' energy: -77.928 flat angles P-C4'-P energy: -48.926 tors. eta vs tors. theta energy: -74.401 Dist. restrs. and SS energy: 42.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1558.697467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.697467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.406029 (E_RNA) where: Base-Base interactions energy: -1106.216 where: short stacking energy: -447.830 Base-Backbone interact. energy: -3.068 local terms energy: -495.121800 where: bonds (distance) C4'-P energy: -84.977 bonds (distance) P-C4' energy: -95.869 flat angles C4'-P-C4' energy: -107.790 flat angles P-C4'-P energy: -68.942 tors. eta vs tors. theta energy: -137.543 Dist. restrs. and SS energy: 45.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1466.753587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.753587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.056706 (E_RNA) where: Base-Base interactions energy: -1021.874 where: short stacking energy: -408.527 Base-Backbone interact. energy: 1.364 local terms energy: -493.546838 where: bonds (distance) C4'-P energy: -75.877 bonds (distance) P-C4' energy: -94.996 flat angles C4'-P-C4' energy: -100.528 flat angles P-C4'-P energy: -77.630 tors. eta vs tors. theta energy: -144.516 Dist. restrs. and SS energy: 47.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1435.804742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.804742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.441354 (E_RNA) where: Base-Base interactions energy: -999.522 where: short stacking energy: -449.543 Base-Backbone interact. energy: -1.971 local terms energy: -476.947753 where: bonds (distance) C4'-P energy: -73.845 bonds (distance) P-C4' energy: -91.761 flat angles C4'-P-C4' energy: -99.377 flat angles P-C4'-P energy: -72.094 tors. eta vs tors. theta energy: -139.871 Dist. restrs. and SS energy: 42.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1357.960732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.960732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.337517 (E_RNA) where: Base-Base interactions energy: -934.052 where: short stacking energy: -398.708 Base-Backbone interact. energy: -2.436 local terms energy: -463.849867 where: bonds (distance) C4'-P energy: -84.464 bonds (distance) P-C4' energy: -86.981 flat angles C4'-P-C4' energy: -100.050 flat angles P-C4'-P energy: -68.745 tors. eta vs tors. theta energy: -123.610 Dist. restrs. and SS energy: 42.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1373.762450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.762450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.771685 (E_RNA) where: Base-Base interactions energy: -961.540 where: short stacking energy: -419.257 Base-Backbone interact. energy: 2.531 local terms energy: -457.763426 where: bonds (distance) C4'-P energy: -80.696 bonds (distance) P-C4' energy: -86.585 flat angles C4'-P-C4' energy: -97.317 flat angles P-C4'-P energy: -57.666 tors. eta vs tors. theta energy: -135.499 Dist. restrs. and SS energy: 43.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1331.567635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.567635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.086827 (E_RNA) where: Base-Base interactions energy: -935.337 where: short stacking energy: -402.906 Base-Backbone interact. energy: -0.219 local terms energy: -445.531528 where: bonds (distance) C4'-P energy: -84.210 bonds (distance) P-C4' energy: -85.210 flat angles C4'-P-C4' energy: -96.553 flat angles P-C4'-P energy: -51.109 tors. eta vs tors. theta energy: -128.450 Dist. restrs. and SS energy: 49.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1246.797400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.797400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.708720 (E_RNA) where: Base-Base interactions energy: -890.994 where: short stacking energy: -356.891 Base-Backbone interact. energy: 2.271 local terms energy: -399.985562 where: bonds (distance) C4'-P energy: -70.525 bonds (distance) P-C4' energy: -81.225 flat angles C4'-P-C4' energy: -86.473 flat angles P-C4'-P energy: -57.881 tors. eta vs tors. theta energy: -103.881 Dist. restrs. and SS energy: 41.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1167.210619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.210619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.938359 (E_RNA) where: Base-Base interactions energy: -846.741 where: short stacking energy: -358.354 Base-Backbone interact. energy: -2.183 local terms energy: -366.014159 where: bonds (distance) C4'-P energy: -56.456 bonds (distance) P-C4' energy: -66.016 flat angles C4'-P-C4' energy: -84.886 flat angles P-C4'-P energy: -62.051 tors. eta vs tors. theta energy: -96.606 Dist. restrs. and SS energy: 47.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1128.873000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.873000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.611824 (E_RNA) where: Base-Base interactions energy: -842.247 where: short stacking energy: -361.136 Base-Backbone interact. energy: -0.696 local terms energy: -341.668474 where: bonds (distance) C4'-P energy: -65.386 bonds (distance) P-C4' energy: -63.100 flat angles C4'-P-C4' energy: -70.299 flat angles P-C4'-P energy: -48.646 tors. eta vs tors. theta energy: -94.238 Dist. restrs. and SS energy: 55.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -972.998706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.998706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.795105 (E_RNA) where: Base-Base interactions energy: -676.517 where: short stacking energy: -291.656 Base-Backbone interact. energy: 1.367 local terms energy: -336.645244 where: bonds (distance) C4'-P energy: -62.810 bonds (distance) P-C4' energy: -80.654 flat angles C4'-P-C4' energy: -71.361 flat angles P-C4'-P energy: -40.459 tors. eta vs tors. theta energy: -81.362 Dist. restrs. and SS energy: 38.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1557.562490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.562490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.462143 (E_RNA) where: Base-Base interactions energy: -1104.573 where: short stacking energy: -464.511 Base-Backbone interact. energy: -3.893 local terms energy: -496.996679 where: bonds (distance) C4'-P energy: -85.739 bonds (distance) P-C4' energy: -91.902 flat angles C4'-P-C4' energy: -106.948 flat angles P-C4'-P energy: -77.031 tors. eta vs tors. theta energy: -135.378 Dist. restrs. and SS energy: 47.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1493.196298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.196298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.619651 (E_RNA) where: Base-Base interactions energy: -1033.594 where: short stacking energy: -446.111 Base-Backbone interact. energy: -2.566 local terms energy: -502.459942 where: bonds (distance) C4'-P energy: -81.652 bonds (distance) P-C4' energy: -92.957 flat angles C4'-P-C4' energy: -116.311 flat angles P-C4'-P energy: -72.808 tors. eta vs tors. theta energy: -138.732 Dist. restrs. and SS energy: 45.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1445.902527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.902527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.392171 (E_RNA) where: Base-Base interactions energy: -1008.408 where: short stacking energy: -433.381 Base-Backbone interact. energy: -1.534 local terms energy: -478.450444 where: bonds (distance) C4'-P energy: -83.697 bonds (distance) P-C4' energy: -85.218 flat angles C4'-P-C4' energy: -104.163 flat angles P-C4'-P energy: -71.213 tors. eta vs tors. theta energy: -134.159 Dist. restrs. and SS energy: 42.490 (S_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: 234 Temperature: 1.050000 Total energy: -1369.283656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.283656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.949773 (E_RNA) where: Base-Base interactions energy: -960.335 where: short stacking energy: -400.117 Base-Backbone interact. energy: -1.538 local terms energy: -450.076447 where: bonds (distance) C4'-P energy: -84.096 bonds (distance) P-C4' energy: -76.426 flat angles C4'-P-C4' energy: -94.180 flat angles P-C4'-P energy: -70.729 tors. eta vs tors. theta energy: -124.645 Dist. restrs. and SS energy: 42.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1371.996187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.996187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.999249 (E_RNA) where: Base-Base interactions energy: -976.655 where: short stacking energy: -410.205 Base-Backbone interact. energy: -0.756 local terms energy: -440.588103 where: bonds (distance) C4'-P energy: -83.351 bonds (distance) P-C4' energy: -81.004 flat angles C4'-P-C4' energy: -92.674 flat angles P-C4'-P energy: -61.367 tors. eta vs tors. theta energy: -122.192 Dist. restrs. and SS energy: 46.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1342.795371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.795371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.967533 (E_RNA) where: Base-Base interactions energy: -951.729 where: short stacking energy: -412.879 Base-Backbone interact. energy: -2.744 local terms energy: -432.495433 where: bonds (distance) C4'-P energy: -66.636 bonds (distance) P-C4' energy: -83.289 flat angles C4'-P-C4' energy: -90.575 flat angles P-C4'-P energy: -66.547 tors. eta vs tors. theta energy: -125.449 Dist. restrs. and SS energy: 44.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1265.689121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.689121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.207667 (E_RNA) where: Base-Base interactions energy: -882.952 where: short stacking energy: -356.874 Base-Backbone interact. energy: -1.882 local terms energy: -417.373718 where: bonds (distance) C4'-P energy: -74.210 bonds (distance) P-C4' energy: -83.499 flat angles C4'-P-C4' energy: -86.144 flat angles P-C4'-P energy: -65.553 tors. eta vs tors. theta energy: -107.968 Dist. restrs. and SS energy: 36.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1169.524555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.524555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.561740 (E_RNA) where: Base-Base interactions energy: -831.873 where: short stacking energy: -326.817 Base-Backbone interact. energy: 2.362 local terms energy: -380.050436 where: bonds (distance) C4'-P energy: -82.064 bonds (distance) P-C4' energy: -59.283 flat angles C4'-P-C4' energy: -89.344 flat angles P-C4'-P energy: -54.343 tors. eta vs tors. theta energy: -95.016 Dist. restrs. and SS energy: 40.037 (S_DIST_RNA) chem. 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: -1125.583569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.583569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.984355 (E_RNA) where: Base-Base interactions energy: -811.760 where: short stacking energy: -325.294 Base-Backbone interact. energy: -2.251 local terms energy: -358.973450 where: bonds (distance) C4'-P energy: -65.079 bonds (distance) P-C4' energy: -62.353 flat angles C4'-P-C4' energy: -82.440 flat angles P-C4'-P energy: -48.903 tors. eta vs tors. theta energy: -100.199 Dist. restrs. and SS energy: 47.401 (S_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: 234 Temperature: 1.350000 Total energy: -963.455887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.455887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.231479 (E_RNA) where: Base-Base interactions energy: -689.051 where: short stacking energy: -286.860 Base-Backbone interact. energy: -1.045 local terms energy: -315.135268 where: bonds (distance) C4'-P energy: -51.199 bonds (distance) P-C4' energy: -67.388 flat angles C4'-P-C4' energy: -70.444 flat angles P-C4'-P energy: -45.224 tors. eta vs tors. theta energy: -80.880 Dist. restrs. and SS energy: 41.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1532.373690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.373690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.423662 (E_RNA) where: Base-Base interactions energy: -1085.181 where: short stacking energy: -440.307 Base-Backbone interact. energy: -1.624 local terms energy: -496.618912 where: bonds (distance) C4'-P energy: -76.585 bonds (distance) P-C4' energy: -101.232 flat angles C4'-P-C4' energy: -111.105 flat angles P-C4'-P energy: -75.608 tors. eta vs tors. theta energy: -132.088 Dist. restrs. and SS energy: 51.050 (S_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: 235 Temperature: 0.950000 Total energy: -1485.249151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.249151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.112812 (E_RNA) where: Base-Base interactions energy: -1035.498 where: short stacking energy: -442.790 Base-Backbone interact. energy: -3.519 local terms energy: -491.095580 where: bonds (distance) C4'-P energy: -90.325 bonds (distance) P-C4' energy: -94.341 flat angles C4'-P-C4' energy: -97.655 flat angles P-C4'-P energy: -70.670 tors. eta vs tors. theta energy: -138.104 Dist. restrs. and SS energy: 44.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1440.870171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.870171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.067357 (E_RNA) where: Base-Base interactions energy: -997.184 where: short stacking energy: -411.032 Base-Backbone interact. energy: -1.233 local terms energy: -488.650898 where: bonds (distance) C4'-P energy: -70.340 bonds (distance) P-C4' energy: -99.002 flat angles C4'-P-C4' energy: -112.291 flat angles P-C4'-P energy: -71.598 tors. eta vs tors. theta energy: -135.420 Dist. restrs. and SS energy: 46.197 (S_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: 235 Temperature: 1.050000 Total energy: -1385.994819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.994819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.878908 (E_RNA) where: Base-Base interactions energy: -990.030 where: short stacking energy: -414.696 Base-Backbone interact. energy: -1.974 local terms energy: -432.874963 where: bonds (distance) C4'-P energy: -79.764 bonds (distance) P-C4' energy: -89.105 flat angles C4'-P-C4' energy: -81.259 flat angles P-C4'-P energy: -58.945 tors. eta vs tors. theta energy: -123.802 Dist. restrs. and SS energy: 38.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1349.328925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.328925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.876024 (E_RNA) where: Base-Base interactions energy: -956.649 where: short stacking energy: -402.969 Base-Backbone interact. energy: 0.471 local terms energy: -434.698619 where: bonds (distance) C4'-P energy: -65.803 bonds (distance) P-C4' energy: -90.680 flat angles C4'-P-C4' energy: -97.449 flat angles P-C4'-P energy: -60.438 tors. eta vs tors. theta energy: -120.328 Dist. restrs. and SS energy: 41.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1331.967590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.967590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.215300 (E_RNA) where: Base-Base interactions energy: -935.004 where: short stacking energy: -398.194 Base-Backbone interact. energy: -2.116 local terms energy: -441.095256 where: bonds (distance) C4'-P energy: -76.013 bonds (distance) P-C4' energy: -76.926 flat angles C4'-P-C4' energy: -102.723 flat angles P-C4'-P energy: -66.187 tors. eta vs tors. theta energy: -119.246 Dist. restrs. and SS energy: 46.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1267.044827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.044827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.230762 (E_RNA) where: Base-Base interactions energy: -893.081 where: short stacking energy: -371.575 Base-Backbone interact. energy: -0.964 local terms energy: -413.185756 where: bonds (distance) C4'-P energy: -82.504 bonds (distance) P-C4' energy: -71.388 flat angles C4'-P-C4' energy: -89.234 flat angles P-C4'-P energy: -64.003 tors. eta vs tors. theta energy: -106.057 Dist. restrs. and SS energy: 40.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1166.733601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.733601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.343973 (E_RNA) where: Base-Base interactions energy: -821.289 where: short stacking energy: -321.192 Base-Backbone interact. energy: -1.234 local terms energy: -384.820687 where: bonds (distance) C4'-P energy: -79.263 bonds (distance) P-C4' energy: -80.100 flat angles C4'-P-C4' energy: -86.926 flat angles P-C4'-P energy: -56.329 tors. eta vs tors. theta energy: -82.203 Dist. restrs. and SS energy: 40.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1154.373283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.373283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.712802 (E_RNA) where: Base-Base interactions energy: -820.688 where: short stacking energy: -334.015 Base-Backbone interact. energy: -0.132 local terms energy: -383.893557 where: bonds (distance) C4'-P energy: -68.682 bonds (distance) P-C4' energy: -82.481 flat angles C4'-P-C4' energy: -74.873 flat angles P-C4'-P energy: -56.075 tors. eta vs tors. theta energy: -101.783 Dist. restrs. and SS energy: 50.340 (S_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: 235 Temperature: 1.350000 Total energy: -1026.084344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.084344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.424171 (E_RNA) where: Base-Base interactions energy: -710.700 where: short stacking energy: -288.512 Base-Backbone interact. energy: -1.318 local terms energy: -355.406374 where: bonds (distance) C4'-P energy: -74.285 bonds (distance) P-C4' energy: -77.228 flat angles C4'-P-C4' energy: -71.510 flat angles P-C4'-P energy: -48.795 tors. eta vs tors. theta energy: -83.588 Dist. restrs. and SS energy: 41.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1528.897495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.897495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.346890 (E_RNA) where: Base-Base interactions energy: -1085.037 where: short stacking energy: -437.843 Base-Backbone interact. energy: 1.250 local terms energy: -494.559269 where: bonds (distance) C4'-P energy: -91.895 bonds (distance) P-C4' energy: -85.423 flat angles C4'-P-C4' energy: -108.238 flat angles P-C4'-P energy: -75.101 tors. eta vs tors. theta energy: -133.902 Dist. restrs. and SS energy: 49.449 (S_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: 236 Temperature: 0.950000 Total energy: -1469.937794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.937794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.074455 (E_RNA) where: Base-Base interactions energy: -1039.751 where: short stacking energy: -452.276 Base-Backbone interact. energy: -2.794 local terms energy: -473.529574 where: bonds (distance) C4'-P energy: -78.449 bonds (distance) P-C4' energy: -80.995 flat angles C4'-P-C4' energy: -100.952 flat angles P-C4'-P energy: -78.980 tors. eta vs tors. theta energy: -134.153 Dist. restrs. and SS energy: 46.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1410.337405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.337405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.845005 (E_RNA) where: Base-Base interactions energy: -958.399 where: short stacking energy: -413.472 Base-Backbone interact. energy: -1.723 local terms energy: -495.723120 where: bonds (distance) C4'-P energy: -91.719 bonds (distance) P-C4' energy: -86.194 flat angles C4'-P-C4' energy: -103.107 flat angles P-C4'-P energy: -80.189 tors. eta vs tors. theta energy: -134.515 Dist. restrs. and SS energy: 45.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1404.612562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.612562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.782884 (E_RNA) where: Base-Base interactions energy: -975.088 where: short stacking energy: -402.356 Base-Backbone interact. energy: -2.821 local terms energy: -471.873452 where: bonds (distance) C4'-P energy: -95.658 bonds (distance) P-C4' energy: -78.751 flat angles C4'-P-C4' energy: -100.020 flat angles P-C4'-P energy: -76.064 tors. eta vs tors. theta energy: -121.381 Dist. restrs. and SS energy: 45.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1369.678602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.678602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.838678 (E_RNA) where: Base-Base interactions energy: -960.293 where: short stacking energy: -410.431 Base-Backbone interact. energy: -2.064 local terms energy: -455.481734 where: bonds (distance) C4'-P energy: -76.086 bonds (distance) P-C4' energy: -87.332 flat angles C4'-P-C4' energy: -107.435 flat angles P-C4'-P energy: -57.331 tors. eta vs tors. theta energy: -127.299 Dist. restrs. and SS energy: 48.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1326.361303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.361303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.148822 (E_RNA) where: Base-Base interactions energy: -930.897 where: short stacking energy: -392.007 Base-Backbone interact. energy: -0.594 local terms energy: -442.658464 where: bonds (distance) C4'-P energy: -93.852 bonds (distance) P-C4' energy: -73.803 flat angles C4'-P-C4' energy: -83.161 flat angles P-C4'-P energy: -69.814 tors. eta vs tors. theta energy: -122.029 Dist. restrs. and SS energy: 47.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1291.193976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.193976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.140041 (E_RNA) where: Base-Base interactions energy: -916.445 where: short stacking energy: -380.390 Base-Backbone interact. energy: 0.190 local terms energy: -416.884674 where: bonds (distance) C4'-P energy: -71.030 bonds (distance) P-C4' energy: -81.676 flat angles C4'-P-C4' energy: -84.333 flat angles P-C4'-P energy: -58.729 tors. eta vs tors. theta energy: -121.116 Dist. restrs. and SS energy: 41.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1226.780333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.780333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.762231 (E_RNA) where: Base-Base interactions energy: -866.621 where: short stacking energy: -356.514 Base-Backbone interact. energy: -0.885 local terms energy: -399.256376 where: bonds (distance) C4'-P energy: -82.087 bonds (distance) P-C4' energy: -80.202 flat angles C4'-P-C4' energy: -89.552 flat angles P-C4'-P energy: -46.242 tors. eta vs tors. theta energy: -101.172 Dist. restrs. and SS energy: 39.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1177.524218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.524218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.187098 (E_RNA) where: Base-Base interactions energy: -852.325 where: short stacking energy: -342.608 Base-Backbone interact. energy: -3.034 local terms energy: -370.828763 where: bonds (distance) C4'-P energy: -63.528 bonds (distance) P-C4' energy: -67.165 flat angles C4'-P-C4' energy: -78.748 flat angles P-C4'-P energy: -60.528 tors. eta vs tors. theta energy: -100.859 Dist. restrs. and SS energy: 48.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1048.523091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.523091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.157167 (E_RNA) where: Base-Base interactions energy: -751.261 where: short stacking energy: -310.464 Base-Backbone interact. energy: -1.514 local terms energy: -335.382127 where: bonds (distance) C4'-P energy: -64.881 bonds (distance) P-C4' energy: -62.705 flat angles C4'-P-C4' energy: -69.967 flat angles P-C4'-P energy: -42.273 tors. eta vs tors. theta energy: -95.557 Dist. restrs. and SS energy: 39.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1558.492885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.492885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.806559 (E_RNA) where: Base-Base interactions energy: -1096.145 where: short stacking energy: -457.689 Base-Backbone interact. energy: -3.437 local terms energy: -504.224567 where: bonds (distance) C4'-P energy: -82.028 bonds (distance) P-C4' energy: -84.621 flat angles C4'-P-C4' energy: -111.057 flat angles P-C4'-P energy: -82.307 tors. eta vs tors. theta energy: -144.212 Dist. restrs. and SS energy: 45.314 (S_DIST_RNA) chem. 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: -1464.242280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.242280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.346516 (E_RNA) where: Base-Base interactions energy: -1014.741 where: short stacking energy: -433.255 Base-Backbone interact. energy: -0.988 local terms energy: -488.617233 where: bonds (distance) C4'-P energy: -79.201 bonds (distance) P-C4' energy: -99.666 flat angles C4'-P-C4' energy: -107.419 flat angles P-C4'-P energy: -71.211 tors. eta vs tors. theta energy: -131.120 Dist. restrs. and SS energy: 40.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1406.786866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.786866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.535103 (E_RNA) where: Base-Base interactions energy: -964.547 where: short stacking energy: -410.575 Base-Backbone interact. energy: -2.139 local terms energy: -481.848842 where: bonds (distance) C4'-P energy: -91.215 bonds (distance) P-C4' energy: -89.260 flat angles C4'-P-C4' energy: -101.912 flat angles P-C4'-P energy: -75.897 tors. eta vs tors. theta energy: -123.565 Dist. restrs. and SS energy: 41.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1385.029445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.029445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.204778 (E_RNA) where: Base-Base interactions energy: -976.626 where: short stacking energy: -397.205 Base-Backbone interact. energy: 0.904 local terms energy: -454.483423 where: bonds (distance) C4'-P energy: -83.502 bonds (distance) P-C4' energy: -86.947 flat angles C4'-P-C4' energy: -91.755 flat angles P-C4'-P energy: -68.092 tors. eta vs tors. theta energy: -124.187 Dist. restrs. and SS energy: 45.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1378.480513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.480513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.855036 (E_RNA) where: Base-Base interactions energy: -967.657 where: short stacking energy: -425.617 Base-Backbone interact. energy: -2.091 local terms energy: -456.107143 where: bonds (distance) C4'-P energy: -85.583 bonds (distance) P-C4' energy: -84.953 flat angles C4'-P-C4' energy: -91.586 flat angles P-C4'-P energy: -67.439 tors. eta vs tors. theta energy: -126.547 Dist. restrs. and SS energy: 47.375 (S_DIST_RNA) chem. 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: -1330.887218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.887218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.747027 (E_RNA) where: Base-Base interactions energy: -933.112 where: short stacking energy: -380.827 Base-Backbone interact. energy: -0.384 local terms energy: -444.251047 where: bonds (distance) C4'-P energy: -73.229 bonds (distance) P-C4' energy: -84.853 flat angles C4'-P-C4' energy: -104.487 flat angles P-C4'-P energy: -59.796 tors. eta vs tors. theta energy: -121.886 Dist. restrs. and SS energy: 46.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1332.188889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.188889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.449998 (E_RNA) where: Base-Base interactions energy: -950.537 where: short stacking energy: -373.082 Base-Backbone interact. energy: -2.381 local terms energy: -432.531453 where: bonds (distance) C4'-P energy: -69.197 bonds (distance) P-C4' energy: -76.728 flat angles C4'-P-C4' energy: -105.397 flat angles P-C4'-P energy: -65.943 tors. eta vs tors. theta energy: -115.266 Dist. restrs. and SS energy: 53.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1205.148227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.148227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.206399 (E_RNA) where: Base-Base interactions energy: -860.832 where: short stacking energy: -333.165 Base-Backbone interact. energy: -1.777 local terms energy: -392.597455 where: bonds (distance) C4'-P energy: -76.289 bonds (distance) P-C4' energy: -78.762 flat angles C4'-P-C4' energy: -92.443 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -108.012 Dist. restrs. and SS energy: 50.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1158.001443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.001443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.670358 (E_RNA) where: Base-Base interactions energy: -829.157 where: short stacking energy: -353.572 Base-Backbone interact. energy: -0.251 local terms energy: -382.262185 where: bonds (distance) C4'-P energy: -73.540 bonds (distance) P-C4' energy: -66.380 flat angles C4'-P-C4' energy: -82.342 flat angles P-C4'-P energy: -47.847 tors. eta vs tors. theta energy: -112.154 Dist. restrs. and SS energy: 53.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1074.292715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.292715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.173345 (E_RNA) where: Base-Base interactions energy: -769.799 where: short stacking energy: -314.980 Base-Backbone interact. energy: 0.619 local terms energy: -340.993133 where: bonds (distance) C4'-P energy: -69.500 bonds (distance) P-C4' energy: -65.493 flat angles C4'-P-C4' energy: -67.863 flat angles P-C4'-P energy: -46.837 tors. eta vs tors. theta energy: -91.300 Dist. restrs. and SS energy: 35.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1536.049103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.049103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.080022 (E_RNA) where: Base-Base interactions energy: -1073.145 where: short stacking energy: -456.257 Base-Backbone interact. energy: 2.358 local terms energy: -516.292982 where: bonds (distance) C4'-P energy: -104.513 bonds (distance) P-C4' energy: -94.904 flat angles C4'-P-C4' energy: -94.431 flat angles P-C4'-P energy: -75.976 tors. eta vs tors. theta energy: -146.469 Dist. restrs. and SS energy: 51.031 (S_DIST_RNA) chem. 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: -1487.127895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.127895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.812503 (E_RNA) where: Base-Base interactions energy: -1043.821 where: short stacking energy: -448.224 Base-Backbone interact. energy: -1.411 local terms energy: -482.579854 where: bonds (distance) C4'-P energy: -81.592 bonds (distance) P-C4' energy: -85.246 flat angles C4'-P-C4' energy: -107.226 flat angles P-C4'-P energy: -69.235 tors. eta vs tors. theta energy: -139.281 Dist. restrs. and SS energy: 40.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1406.238013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.238013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.419635 (E_RNA) where: Base-Base interactions energy: -981.134 where: short stacking energy: -418.644 Base-Backbone interact. energy: -0.718 local terms energy: -466.567238 where: bonds (distance) C4'-P energy: -85.731 bonds (distance) P-C4' energy: -87.867 flat angles C4'-P-C4' energy: -100.947 flat angles P-C4'-P energy: -68.437 tors. eta vs tors. theta energy: -123.585 Dist. restrs. and SS energy: 42.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1385.307389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.307389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.496329 (E_RNA) where: Base-Base interactions energy: -963.911 where: short stacking energy: -412.510 Base-Backbone interact. energy: -2.175 local terms energy: -460.409826 where: bonds (distance) C4'-P energy: -75.534 bonds (distance) P-C4' energy: -84.213 flat angles C4'-P-C4' energy: -94.491 flat angles P-C4'-P energy: -69.383 tors. eta vs tors. theta energy: -136.789 Dist. restrs. and SS energy: 41.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1361.837024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.837024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.776295 (E_RNA) where: Base-Base interactions energy: -956.412 where: short stacking energy: -377.582 Base-Backbone interact. energy: 1.054 local terms energy: -453.418340 where: bonds (distance) C4'-P energy: -70.645 bonds (distance) P-C4' energy: -79.976 flat angles C4'-P-C4' energy: -105.947 flat angles P-C4'-P energy: -70.104 tors. eta vs tors. theta energy: -126.746 Dist. restrs. and SS energy: 46.939 (S_DIST_RNA) chem. 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: -1320.317311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.317311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.592458 (E_RNA) where: Base-Base interactions energy: -940.214 where: short stacking energy: -407.538 Base-Backbone interact. energy: 0.149 local terms energy: -426.527589 where: bonds (distance) C4'-P energy: -89.910 bonds (distance) P-C4' energy: -62.235 flat angles C4'-P-C4' energy: -95.658 flat angles P-C4'-P energy: -60.285 tors. eta vs tors. theta energy: -118.439 Dist. restrs. and SS energy: 46.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1292.558044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.558044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.217717 (E_RNA) where: Base-Base interactions energy: -901.828 where: short stacking energy: -380.077 Base-Backbone interact. energy: -0.562 local terms energy: -435.827759 where: bonds (distance) C4'-P energy: -81.610 bonds (distance) P-C4' energy: -83.513 flat angles C4'-P-C4' energy: -95.105 flat angles P-C4'-P energy: -49.492 tors. eta vs tors. theta energy: -126.107 Dist. restrs. and SS energy: 45.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1210.660016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.660016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.114889 (E_RNA) where: Base-Base interactions energy: -885.297 where: short stacking energy: -356.576 Base-Backbone interact. energy: 0.647 local terms energy: -374.464422 where: bonds (distance) C4'-P energy: -70.065 bonds (distance) P-C4' energy: -76.212 flat angles C4'-P-C4' energy: -75.957 flat angles P-C4'-P energy: -50.217 tors. eta vs tors. theta energy: -102.013 Dist. restrs. and SS energy: 48.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1144.275884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.275884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.977318 (E_RNA) where: Base-Base interactions energy: -813.029 where: short stacking energy: -316.357 Base-Backbone interact. energy: -2.150 local terms energy: -385.798053 where: bonds (distance) C4'-P energy: -80.890 bonds (distance) P-C4' energy: -79.457 flat angles C4'-P-C4' energy: -78.925 flat angles P-C4'-P energy: -47.724 tors. eta vs tors. theta energy: -98.802 Dist. restrs. and SS energy: 56.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1062.587878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.587878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.996678 (E_RNA) where: Base-Base interactions energy: -728.016 where: short stacking energy: -281.996 Base-Backbone interact. energy: -2.448 local terms energy: -379.532742 where: bonds (distance) C4'-P energy: -84.918 bonds (distance) P-C4' energy: -73.030 flat angles C4'-P-C4' energy: -80.696 flat angles P-C4'-P energy: -49.951 tors. eta vs tors. theta energy: -90.938 Dist. restrs. and SS energy: 47.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1519.784524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.784524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.666306 (E_RNA) where: Base-Base interactions energy: -1069.833 where: short stacking energy: -442.224 Base-Backbone interact. energy: -1.618 local terms energy: -496.214880 where: bonds (distance) C4'-P energy: -87.915 bonds (distance) P-C4' energy: -91.166 flat angles C4'-P-C4' energy: -111.158 flat angles P-C4'-P energy: -68.131 tors. eta vs tors. theta energy: -137.845 Dist. restrs. and SS energy: 47.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1494.469384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.469384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.791948 (E_RNA) where: Base-Base interactions energy: -1021.933 where: short stacking energy: -451.555 Base-Backbone interact. energy: -0.983 local terms energy: -513.876258 where: bonds (distance) C4'-P energy: -86.943 bonds (distance) P-C4' energy: -91.937 flat angles C4'-P-C4' energy: -114.238 flat angles P-C4'-P energy: -75.739 tors. eta vs tors. theta energy: -145.020 Dist. restrs. and SS energy: 42.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1411.138516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.138516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.160618 (E_RNA) where: Base-Base interactions energy: -985.571 where: short stacking energy: -406.834 Base-Backbone interact. energy: -3.024 local terms energy: -465.565367 where: bonds (distance) C4'-P energy: -93.734 bonds (distance) P-C4' energy: -91.491 flat angles C4'-P-C4' energy: -100.575 flat angles P-C4'-P energy: -53.602 tors. eta vs tors. theta energy: -126.163 Dist. restrs. and SS energy: 43.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1387.828320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.828320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.092046 (E_RNA) where: Base-Base interactions energy: -999.497 where: short stacking energy: -416.942 Base-Backbone interact. energy: -2.025 local terms energy: -433.569859 where: bonds (distance) C4'-P energy: -62.612 bonds (distance) P-C4' energy: -81.410 flat angles C4'-P-C4' energy: -102.628 flat angles P-C4'-P energy: -62.325 tors. eta vs tors. theta energy: -124.595 Dist. restrs. and SS energy: 47.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1348.712109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.712109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.521331 (E_RNA) where: Base-Base interactions energy: -946.572 where: short stacking energy: -391.163 Base-Backbone interact. energy: -3.053 local terms energy: -444.897132 where: bonds (distance) C4'-P energy: -82.731 bonds (distance) P-C4' energy: -74.528 flat angles C4'-P-C4' energy: -104.668 flat angles P-C4'-P energy: -64.619 tors. eta vs tors. theta energy: -118.350 Dist. restrs. and SS energy: 45.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1336.030561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.030561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.018454 (E_RNA) where: Base-Base interactions energy: -927.492 where: short stacking energy: -403.099 Base-Backbone interact. energy: -3.185 local terms energy: -447.340650 where: bonds (distance) C4'-P energy: -83.520 bonds (distance) P-C4' energy: -87.544 flat angles C4'-P-C4' energy: -99.877 flat angles P-C4'-P energy: -57.772 tors. eta vs tors. theta energy: -118.628 Dist. restrs. and SS energy: 41.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1291.645479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.645479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.033125 (E_RNA) where: Base-Base interactions energy: -921.971 where: short stacking energy: -373.176 Base-Backbone interact. energy: 0.884 local terms energy: -413.946180 where: bonds (distance) C4'-P energy: -80.624 bonds (distance) P-C4' energy: -68.462 flat angles C4'-P-C4' energy: -91.842 flat angles P-C4'-P energy: -59.594 tors. eta vs tors. theta energy: -113.424 Dist. restrs. and SS energy: 43.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1160.184091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.184091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.521656 (E_RNA) where: Base-Base interactions energy: -821.871 where: short stacking energy: -352.475 Base-Backbone interact. energy: -0.071 local terms energy: -390.579524 where: bonds (distance) C4'-P energy: -72.900 bonds (distance) P-C4' energy: -79.678 flat angles C4'-P-C4' energy: -88.942 flat angles P-C4'-P energy: -55.464 tors. eta vs tors. theta energy: -93.596 Dist. restrs. and SS energy: 52.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1130.609025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.609025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.864179 (E_RNA) where: Base-Base interactions energy: -825.985 where: short stacking energy: -346.457 Base-Backbone interact. energy: -0.877 local terms energy: -357.002447 where: bonds (distance) C4'-P energy: -66.629 bonds (distance) P-C4' energy: -61.248 flat angles C4'-P-C4' energy: -89.021 flat angles P-C4'-P energy: -39.972 tors. eta vs tors. theta energy: -100.132 Dist. restrs. and SS energy: 53.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1018.938372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.938372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.108749 (E_RNA) where: Base-Base interactions energy: -725.267 where: short stacking energy: -309.262 Base-Backbone interact. energy: 2.178 local terms energy: -342.020545 where: bonds (distance) C4'-P energy: -52.092 bonds (distance) P-C4' energy: -78.129 flat angles C4'-P-C4' energy: -85.186 flat angles P-C4'-P energy: -44.381 tors. eta vs tors. theta energy: -82.233 Dist. restrs. and SS energy: 46.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1520.056948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.056948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.852969 (E_RNA) where: Base-Base interactions energy: -1072.852 where: short stacking energy: -456.551 Base-Backbone interact. energy: -2.955 local terms energy: -493.046758 where: bonds (distance) C4'-P energy: -96.803 bonds (distance) P-C4' energy: -89.970 flat angles C4'-P-C4' energy: -110.572 flat angles P-C4'-P energy: -66.891 tors. eta vs tors. theta energy: -128.810 Dist. restrs. and SS energy: 48.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1473.088484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.088484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.193008 (E_RNA) where: Base-Base interactions energy: -1038.553 where: short stacking energy: -459.205 Base-Backbone interact. energy: 0.545 local terms energy: -479.185302 where: bonds (distance) C4'-P energy: -86.867 bonds (distance) P-C4' energy: -82.006 flat angles C4'-P-C4' energy: -104.383 flat angles P-C4'-P energy: -64.768 tors. eta vs tors. theta energy: -141.161 Dist. restrs. and SS energy: 44.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1426.159510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.159510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.800858 (E_RNA) where: Base-Base interactions energy: -999.695 where: short stacking energy: -429.525 Base-Backbone interact. energy: 0.587 local terms energy: -467.693391 where: bonds (distance) C4'-P energy: -95.622 bonds (distance) P-C4' energy: -79.404 flat angles C4'-P-C4' energy: -98.532 flat angles P-C4'-P energy: -62.360 tors. eta vs tors. theta energy: -131.775 Dist. restrs. and SS energy: 40.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1382.178095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.178095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.389628 (E_RNA) where: Base-Base interactions energy: -964.174 where: short stacking energy: -404.806 Base-Backbone interact. energy: -2.174 local terms energy: -458.042016 where: bonds (distance) C4'-P energy: -83.961 bonds (distance) P-C4' energy: -84.049 flat angles C4'-P-C4' energy: -101.799 flat angles P-C4'-P energy: -60.732 tors. eta vs tors. theta energy: -127.502 Dist. restrs. and SS energy: 42.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1345.827187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.827187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.368160 (E_RNA) where: Base-Base interactions energy: -969.564 where: short stacking energy: -424.930 Base-Backbone interact. energy: -1.033 local terms energy: -425.771149 where: bonds (distance) C4'-P energy: -53.809 bonds (distance) P-C4' energy: -95.262 flat angles C4'-P-C4' energy: -80.032 flat angles P-C4'-P energy: -72.294 tors. eta vs tors. theta energy: -124.374 Dist. restrs. and SS energy: 50.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1318.184233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.184233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.540285 (E_RNA) where: Base-Base interactions energy: -910.770 where: short stacking energy: -390.381 Base-Backbone interact. energy: 2.538 local terms energy: -453.307826 where: bonds (distance) C4'-P energy: -90.585 bonds (distance) P-C4' energy: -80.055 flat angles C4'-P-C4' energy: -92.190 flat angles P-C4'-P energy: -69.715 tors. eta vs tors. theta energy: -120.764 Dist. restrs. and SS energy: 43.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1293.958121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.958121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.990051 (E_RNA) where: Base-Base interactions energy: -900.964 where: short stacking energy: -368.210 Base-Backbone interact. energy: -2.312 local terms energy: -435.714226 where: bonds (distance) C4'-P energy: -86.314 bonds (distance) P-C4' energy: -79.320 flat angles C4'-P-C4' energy: -98.628 flat angles P-C4'-P energy: -61.795 tors. eta vs tors. theta energy: -109.657 Dist. restrs. and SS energy: 45.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1191.099661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.099661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.342609 (E_RNA) where: Base-Base interactions energy: -840.350 where: short stacking energy: -346.455 Base-Backbone interact. energy: -0.786 local terms energy: -401.206498 where: bonds (distance) C4'-P energy: -72.405 bonds (distance) P-C4' energy: -80.573 flat angles C4'-P-C4' energy: -93.249 flat angles P-C4'-P energy: -55.035 tors. eta vs tors. theta energy: -99.944 Dist. restrs. and SS energy: 51.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1072.035175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.035175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.096263 (E_RNA) where: Base-Base interactions energy: -773.573 where: short stacking energy: -335.236 Base-Backbone interact. energy: -1.303 local terms energy: -335.220281 where: bonds (distance) C4'-P energy: -51.707 bonds (distance) P-C4' energy: -72.558 flat angles C4'-P-C4' energy: -61.980 flat angles P-C4'-P energy: -50.174 tors. eta vs tors. theta energy: -98.800 Dist. restrs. and SS energy: 38.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1138.504070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.504070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.803307 (E_RNA) where: Base-Base interactions energy: -807.936 where: short stacking energy: -338.016 Base-Backbone interact. energy: -2.036 local terms energy: -372.831488 where: bonds (distance) C4'-P energy: -72.673 bonds (distance) P-C4' energy: -73.754 flat angles C4'-P-C4' energy: -74.166 flat angles P-C4'-P energy: -49.022 tors. eta vs tors. theta energy: -103.217 Dist. restrs. and SS energy: 44.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1528.538234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.538234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.295476 (E_RNA) where: Base-Base interactions energy: -1092.431 where: short stacking energy: -458.236 Base-Backbone interact. energy: 0.620 local terms energy: -485.484728 where: bonds (distance) C4'-P energy: -87.033 bonds (distance) P-C4' energy: -92.925 flat angles C4'-P-C4' energy: -103.449 flat angles P-C4'-P energy: -64.567 tors. eta vs tors. theta energy: -137.511 Dist. restrs. and SS energy: 48.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1482.777902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.777902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.263947 (E_RNA) where: Base-Base interactions energy: -1013.711 where: short stacking energy: -449.670 Base-Backbone interact. energy: -3.054 local terms energy: -509.498458 where: bonds (distance) C4'-P energy: -98.766 bonds (distance) P-C4' energy: -84.369 flat angles C4'-P-C4' energy: -101.881 flat angles P-C4'-P energy: -75.806 tors. eta vs tors. theta energy: -148.676 Dist. restrs. and SS energy: 43.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1431.896526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.896526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.080226 (E_RNA) where: Base-Base interactions energy: -1011.194 where: short stacking energy: -433.627 Base-Backbone interact. energy: -1.237 local terms energy: -461.649494 where: bonds (distance) C4'-P energy: -80.241 bonds (distance) P-C4' energy: -87.036 flat angles C4'-P-C4' energy: -108.530 flat angles P-C4'-P energy: -56.750 tors. eta vs tors. theta energy: -129.092 Dist. restrs. and SS energy: 42.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1383.189416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.189416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.624337 (E_RNA) where: Base-Base interactions energy: -978.639 where: short stacking energy: -417.547 Base-Backbone interact. energy: -1.534 local terms energy: -451.450798 where: bonds (distance) C4'-P energy: -77.239 bonds (distance) P-C4' energy: -79.186 flat angles C4'-P-C4' energy: -90.704 flat angles P-C4'-P energy: -76.467 tors. eta vs tors. theta energy: -127.855 Dist. restrs. and SS energy: 48.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1378.736937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.736937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.962442 (E_RNA) where: Base-Base interactions energy: -961.035 where: short stacking energy: -419.531 Base-Backbone interact. energy: -1.273 local terms energy: -458.655257 where: bonds (distance) C4'-P energy: -83.296 bonds (distance) P-C4' energy: -70.348 flat angles C4'-P-C4' energy: -101.498 flat angles P-C4'-P energy: -69.685 tors. eta vs tors. theta energy: -133.829 Dist. restrs. and SS energy: 42.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1325.771573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.771573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.272152 (E_RNA) where: Base-Base interactions energy: -927.302 where: short stacking energy: -381.099 Base-Backbone interact. energy: -1.944 local terms energy: -441.025744 where: bonds (distance) C4'-P energy: -85.960 bonds (distance) P-C4' energy: -93.522 flat angles C4'-P-C4' energy: -89.213 flat angles P-C4'-P energy: -58.767 tors. eta vs tors. theta energy: -113.564 Dist. restrs. and SS energy: 44.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1295.805206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.805206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.334700 (E_RNA) where: Base-Base interactions energy: -909.961 where: short stacking energy: -394.475 Base-Backbone interact. energy: 0.922 local terms energy: -430.295620 where: bonds (distance) C4'-P energy: -69.386 bonds (distance) P-C4' energy: -82.733 flat angles C4'-P-C4' energy: -96.000 flat angles P-C4'-P energy: -63.793 tors. eta vs tors. theta energy: -118.384 Dist. restrs. and SS energy: 43.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1221.407486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.407486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.215933 (E_RNA) where: Base-Base interactions energy: -870.667 where: short stacking energy: -373.870 Base-Backbone interact. energy: -1.726 local terms energy: -393.822480 where: bonds (distance) C4'-P energy: -77.607 bonds (distance) P-C4' energy: -66.031 flat angles C4'-P-C4' energy: -90.084 flat angles P-C4'-P energy: -53.675 tors. eta vs tors. theta energy: -106.425 Dist. restrs. and SS energy: 44.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1117.787766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.787766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.172233 (E_RNA) where: Base-Base interactions energy: -762.081 where: short stacking energy: -331.198 Base-Backbone interact. energy: 0.302 local terms energy: -395.392778 where: bonds (distance) C4'-P energy: -72.616 bonds (distance) P-C4' energy: -76.724 flat angles C4'-P-C4' energy: -83.047 flat angles P-C4'-P energy: -63.086 tors. eta vs tors. theta energy: -99.920 Dist. restrs. and SS energy: 39.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1100.424708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.424708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.696637 (E_RNA) where: Base-Base interactions energy: -790.287 where: short stacking energy: -328.977 Base-Backbone interact. energy: -2.203 local terms energy: -356.206714 where: bonds (distance) C4'-P energy: -70.089 bonds (distance) P-C4' energy: -60.806 flat angles C4'-P-C4' energy: -84.694 flat angles P-C4'-P energy: -52.950 tors. eta vs tors. theta energy: -87.668 Dist. restrs. and SS energy: 48.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1545.804681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.804681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.911970 (E_RNA) where: Base-Base interactions energy: -1089.440 where: short stacking energy: -458.656 Base-Backbone interact. energy: -2.898 local terms energy: -499.573898 where: bonds (distance) C4'-P energy: -95.934 bonds (distance) P-C4' energy: -95.205 flat angles C4'-P-C4' energy: -102.774 flat angles P-C4'-P energy: -69.655 tors. eta vs tors. theta energy: -136.006 Dist. restrs. and SS energy: 46.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1441.031705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.031705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.946462 (E_RNA) where: Base-Base interactions energy: -987.962 where: short stacking energy: -441.789 Base-Backbone interact. energy: -1.962 local terms energy: -497.022163 where: bonds (distance) C4'-P energy: -95.881 bonds (distance) P-C4' energy: -85.590 flat angles C4'-P-C4' energy: -106.474 flat angles P-C4'-P energy: -74.962 tors. eta vs tors. theta energy: -134.116 Dist. restrs. and SS energy: 45.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1438.521475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.521475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.470340 (E_RNA) where: Base-Base interactions energy: -990.068 where: short stacking energy: -426.706 Base-Backbone interact. energy: -0.895 local terms energy: -487.508172 where: bonds (distance) C4'-P energy: -90.765 bonds (distance) P-C4' energy: -92.523 flat angles C4'-P-C4' energy: -95.979 flat angles P-C4'-P energy: -73.861 tors. eta vs tors. theta energy: -134.380 Dist. restrs. and SS energy: 39.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1393.544104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.544104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.874827 (E_RNA) where: Base-Base interactions energy: -979.730 where: short stacking energy: -422.477 Base-Backbone interact. energy: -0.809 local terms energy: -457.335866 where: bonds (distance) C4'-P energy: -76.159 bonds (distance) P-C4' energy: -79.789 flat angles C4'-P-C4' energy: -100.578 flat angles P-C4'-P energy: -68.739 tors. eta vs tors. theta energy: -132.072 Dist. restrs. and SS energy: 44.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1348.992278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.992278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.487729 (E_RNA) where: Base-Base interactions energy: -940.801 where: short stacking energy: -391.262 Base-Backbone interact. energy: -0.592 local terms energy: -451.094252 where: bonds (distance) C4'-P energy: -83.282 bonds (distance) P-C4' energy: -84.057 flat angles C4'-P-C4' energy: -88.979 flat angles P-C4'-P energy: -69.715 tors. eta vs tors. theta energy: -125.061 Dist. restrs. and SS energy: 43.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1336.411563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.411563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.893650 (E_RNA) where: Base-Base interactions energy: -951.935 where: short stacking energy: -403.217 Base-Backbone interact. energy: 0.391 local terms energy: -427.349948 where: bonds (distance) C4'-P energy: -84.737 bonds (distance) P-C4' energy: -74.110 flat angles C4'-P-C4' energy: -83.229 flat angles P-C4'-P energy: -63.134 tors. eta vs tors. theta energy: -122.139 Dist. restrs. and SS energy: 42.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1256.657161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.657161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.079177 (E_RNA) where: Base-Base interactions energy: -891.165 where: short stacking energy: -357.014 Base-Backbone interact. energy: -1.682 local terms energy: -407.232739 where: bonds (distance) C4'-P energy: -75.238 bonds (distance) P-C4' energy: -73.321 flat angles C4'-P-C4' energy: -83.038 flat angles P-C4'-P energy: -66.297 tors. eta vs tors. theta energy: -109.339 Dist. restrs. and SS energy: 43.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1224.929755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.929755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.383180 (E_RNA) where: Base-Base interactions energy: -859.222 where: short stacking energy: -362.512 Base-Backbone interact. energy: -2.480 local terms energy: -409.681507 where: bonds (distance) C4'-P energy: -84.835 bonds (distance) P-C4' energy: -75.308 flat angles C4'-P-C4' energy: -95.759 flat angles P-C4'-P energy: -44.600 tors. eta vs tors. theta energy: -109.179 Dist. restrs. and SS energy: 46.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1187.426288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.426288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.130504 (E_RNA) where: Base-Base interactions energy: -855.933 where: short stacking energy: -344.743 Base-Backbone interact. energy: -0.940 local terms energy: -383.257080 where: bonds (distance) C4'-P energy: -78.556 bonds (distance) P-C4' energy: -75.967 flat angles C4'-P-C4' energy: -69.968 flat angles P-C4'-P energy: -58.712 tors. eta vs tors. theta energy: -100.054 Dist. restrs. and SS energy: 52.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1091.980591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.980591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.686854 (E_RNA) where: Base-Base interactions energy: -792.608 where: short stacking energy: -300.820 Base-Backbone interact. energy: 7.148 local terms energy: -356.226274 where: bonds (distance) C4'-P energy: -74.366 bonds (distance) P-C4' energy: -67.668 flat angles C4'-P-C4' energy: -75.110 flat angles P-C4'-P energy: -50.476 tors. eta vs tors. theta energy: -88.606 Dist. restrs. and SS energy: 49.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1547.904203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.904203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.455153 (E_RNA) where: Base-Base interactions energy: -1109.157 where: short stacking energy: -473.087 Base-Backbone interact. energy: -3.383 local terms energy: -478.914763 where: bonds (distance) C4'-P energy: -84.367 bonds (distance) P-C4' energy: -82.017 flat angles C4'-P-C4' energy: -109.621 flat angles P-C4'-P energy: -68.337 tors. eta vs tors. theta energy: -134.573 Dist. restrs. and SS energy: 43.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1452.229975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.229975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.004288 (E_RNA) where: Base-Base interactions energy: -998.530 where: short stacking energy: -425.113 Base-Backbone interact. energy: -3.880 local terms energy: -491.594178 where: bonds (distance) C4'-P energy: -86.661 bonds (distance) P-C4' energy: -92.886 flat angles C4'-P-C4' energy: -105.244 flat angles P-C4'-P energy: -75.990 tors. eta vs tors. theta energy: -130.814 Dist. restrs. and SS energy: 41.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1428.989566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.989566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.158905 (E_RNA) where: Base-Base interactions energy: -999.098 where: short stacking energy: -435.795 Base-Backbone interact. energy: -3.905 local terms energy: -470.155020 where: bonds (distance) C4'-P energy: -71.235 bonds (distance) P-C4' energy: -93.177 flat angles C4'-P-C4' energy: -100.605 flat angles P-C4'-P energy: -70.412 tors. eta vs tors. theta energy: -134.726 Dist. restrs. and SS energy: 44.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1394.242156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.242156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.986973 (E_RNA) where: Base-Base interactions energy: -968.191 where: short stacking energy: -407.442 Base-Backbone interact. energy: -0.193 local terms energy: -470.603160 where: bonds (distance) C4'-P energy: -86.949 bonds (distance) P-C4' energy: -85.092 flat angles C4'-P-C4' energy: -101.527 flat angles P-C4'-P energy: -71.159 tors. eta vs tors. theta energy: -125.877 Dist. restrs. and SS energy: 44.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1354.557015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.557015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.543191 (E_RNA) where: Base-Base interactions energy: -985.458 where: short stacking energy: -420.354 Base-Backbone interact. energy: 1.283 local terms energy: -416.367332 where: bonds (distance) C4'-P energy: -68.711 bonds (distance) P-C4' energy: -67.746 flat angles C4'-P-C4' energy: -96.189 flat angles P-C4'-P energy: -59.641 tors. eta vs tors. theta energy: -124.081 Dist. restrs. and SS energy: 45.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1328.859458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.859458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.811110 (E_RNA) where: Base-Base interactions energy: -927.520 where: short stacking energy: -396.237 Base-Backbone interact. energy: -1.384 local terms energy: -443.906771 where: bonds (distance) C4'-P energy: -83.893 bonds (distance) P-C4' energy: -83.448 flat angles C4'-P-C4' energy: -90.632 flat angles P-C4'-P energy: -64.879 tors. eta vs tors. theta energy: -121.055 Dist. restrs. and SS energy: 43.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1244.777881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.777881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.497784 (E_RNA) where: Base-Base interactions energy: -883.667 where: short stacking energy: -361.897 Base-Backbone interact. energy: -2.291 local terms energy: -405.539956 where: bonds (distance) C4'-P energy: -79.171 bonds (distance) P-C4' energy: -75.903 flat angles C4'-P-C4' energy: -88.846 flat angles P-C4'-P energy: -48.942 tors. eta vs tors. theta energy: -112.678 Dist. restrs. and SS energy: 46.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1238.251322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.251322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.333299 (E_RNA) where: Base-Base interactions energy: -862.818 where: short stacking energy: -367.634 Base-Backbone interact. energy: -1.364 local terms energy: -424.151708 where: bonds (distance) C4'-P energy: -82.130 bonds (distance) P-C4' energy: -74.455 flat angles C4'-P-C4' energy: -103.114 flat angles P-C4'-P energy: -60.753 tors. eta vs tors. theta energy: -103.700 Dist. restrs. and SS energy: 50.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1202.639142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.639142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.113496 (E_RNA) where: Base-Base interactions energy: -830.563 where: short stacking energy: -350.649 Base-Backbone interact. energy: -1.247 local terms energy: -409.303160 where: bonds (distance) C4'-P energy: -79.882 bonds (distance) P-C4' energy: -78.315 flat angles C4'-P-C4' energy: -83.037 flat angles P-C4'-P energy: -58.873 tors. eta vs tors. theta energy: -109.196 Dist. restrs. and SS energy: 38.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1060.247081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.247081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.789969 (E_RNA) where: Base-Base interactions energy: -762.708 where: short stacking energy: -307.321 Base-Backbone interact. energy: -2.876 local terms energy: -343.205878 where: bonds (distance) C4'-P energy: -71.731 bonds (distance) P-C4' energy: -70.964 flat angles C4'-P-C4' energy: -71.794 flat angles P-C4'-P energy: -44.160 tors. eta vs tors. theta energy: -84.557 Dist. restrs. and SS energy: 48.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1526.507253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.507253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.239469 (E_RNA) where: Base-Base interactions energy: -1081.227 where: short stacking energy: -433.859 Base-Backbone interact. energy: -1.274 local terms energy: -487.738461 where: bonds (distance) C4'-P energy: -82.497 bonds (distance) P-C4' energy: -92.958 flat angles C4'-P-C4' energy: -106.503 flat angles P-C4'-P energy: -72.896 tors. eta vs tors. theta energy: -132.884 Dist. restrs. and SS energy: 43.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1444.115044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.115044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.337867 (E_RNA) where: Base-Base interactions energy: -1015.199 where: short stacking energy: -434.511 Base-Backbone interact. energy: -2.403 local terms energy: -472.736390 where: bonds (distance) C4'-P energy: -77.510 bonds (distance) P-C4' energy: -97.712 flat angles C4'-P-C4' energy: -109.492 flat angles P-C4'-P energy: -57.534 tors. eta vs tors. theta energy: -130.489 Dist. restrs. and SS energy: 46.223 (S_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: 244 Temperature: 1.000000 Total energy: -1411.174617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.174617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.760628 (E_RNA) where: Base-Base interactions energy: -1014.745 where: short stacking energy: -431.852 Base-Backbone interact. energy: -1.384 local terms energy: -437.631791 where: bonds (distance) C4'-P energy: -73.122 bonds (distance) P-C4' energy: -83.805 flat angles C4'-P-C4' energy: -93.571 flat angles P-C4'-P energy: -69.368 tors. eta vs tors. theta energy: -117.766 Dist. restrs. and SS energy: 42.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1366.688075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.688075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.253883 (E_RNA) where: Base-Base interactions energy: -955.262 where: short stacking energy: -403.079 Base-Backbone interact. energy: -1.697 local terms energy: -458.294829 where: bonds (distance) C4'-P energy: -95.475 bonds (distance) P-C4' energy: -79.307 flat angles C4'-P-C4' energy: -95.066 flat angles P-C4'-P energy: -68.050 tors. eta vs tors. theta energy: -120.397 Dist. restrs. and SS energy: 48.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1375.998913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.998913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.593016 (E_RNA) where: Base-Base interactions energy: -972.063 where: short stacking energy: -402.860 Base-Backbone interact. energy: -1.926 local terms energy: -447.603855 where: bonds (distance) C4'-P energy: -85.271 bonds (distance) P-C4' energy: -92.158 flat angles C4'-P-C4' energy: -90.499 flat angles P-C4'-P energy: -60.686 tors. eta vs tors. theta energy: -118.991 Dist. restrs. and SS energy: 45.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1310.803670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.803670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.559161 (E_RNA) where: Base-Base interactions energy: -921.123 where: short stacking energy: -379.620 Base-Backbone interact. energy: 1.003 local terms energy: -433.440034 where: bonds (distance) C4'-P energy: -79.965 bonds (distance) P-C4' energy: -74.936 flat angles C4'-P-C4' energy: -90.358 flat angles P-C4'-P energy: -68.339 tors. eta vs tors. theta energy: -119.843 Dist. restrs. and SS energy: 42.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1257.831640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.831640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.567266 (E_RNA) where: Base-Base interactions energy: -879.774 where: short stacking energy: -371.070 Base-Backbone interact. energy: 1.795 local terms energy: -422.588239 where: bonds (distance) C4'-P energy: -73.029 bonds (distance) P-C4' energy: -83.711 flat angles C4'-P-C4' energy: -91.348 flat angles P-C4'-P energy: -54.229 tors. eta vs tors. theta energy: -120.272 Dist. restrs. and SS energy: 42.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1218.895320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.895320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.701261 (E_RNA) where: Base-Base interactions energy: -854.317 where: short stacking energy: -366.665 Base-Backbone interact. energy: -0.697 local terms energy: -410.687120 where: bonds (distance) C4'-P energy: -76.992 bonds (distance) P-C4' energy: -79.999 flat angles C4'-P-C4' energy: -80.681 flat angles P-C4'-P energy: -62.858 tors. eta vs tors. theta energy: -110.157 Dist. restrs. and SS energy: 46.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1171.577709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.577709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.746284 (E_RNA) where: Base-Base interactions energy: -822.132 where: short stacking energy: -335.352 Base-Backbone interact. energy: -2.109 local terms energy: -395.505136 where: bonds (distance) C4'-P energy: -71.980 bonds (distance) P-C4' energy: -78.858 flat angles C4'-P-C4' energy: -82.390 flat angles P-C4'-P energy: -57.020 tors. eta vs tors. theta energy: -105.258 Dist. restrs. and SS energy: 48.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1047.133323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.133323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.035106 (E_RNA) where: Base-Base interactions energy: -762.728 where: short stacking energy: -305.341 Base-Backbone interact. energy: -1.123 local terms energy: -339.184267 where: bonds (distance) C4'-P energy: -67.501 bonds (distance) P-C4' energy: -75.115 flat angles C4'-P-C4' energy: -66.700 flat angles P-C4'-P energy: -43.607 tors. eta vs tors. theta energy: -86.262 Dist. restrs. and SS energy: 55.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1511.273256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.273256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.062752 (E_RNA) where: Base-Base interactions energy: -1049.200 where: short stacking energy: -440.126 Base-Backbone interact. energy: 2.255 local terms energy: -509.117282 where: bonds (distance) C4'-P energy: -91.248 bonds (distance) P-C4' energy: -92.004 flat angles C4'-P-C4' energy: -106.826 flat angles P-C4'-P energy: -80.321 tors. eta vs tors. theta energy: -138.718 Dist. restrs. and SS energy: 44.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1479.930307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.930307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.438326 (E_RNA) where: Base-Base interactions energy: -1034.125 where: short stacking energy: -452.647 Base-Backbone interact. energy: -1.991 local terms energy: -483.322299 where: bonds (distance) C4'-P energy: -90.790 bonds (distance) P-C4' energy: -82.527 flat angles C4'-P-C4' energy: -105.211 flat angles P-C4'-P energy: -72.419 tors. eta vs tors. theta energy: -132.375 Dist. restrs. and SS energy: 39.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1444.592917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.592917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.062030 (E_RNA) where: Base-Base interactions energy: -1009.507 where: short stacking energy: -433.550 Base-Backbone interact. energy: -1.908 local terms energy: -474.647206 where: bonds (distance) C4'-P energy: -82.079 bonds (distance) P-C4' energy: -90.204 flat angles C4'-P-C4' energy: -95.734 flat angles P-C4'-P energy: -68.098 tors. eta vs tors. theta energy: -138.533 Dist. restrs. and SS energy: 41.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1407.427869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.427869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.735838 (E_RNA) where: Base-Base interactions energy: -997.548 where: short stacking energy: -420.968 Base-Backbone interact. energy: -0.541 local terms energy: -458.647087 where: bonds (distance) C4'-P energy: -80.292 bonds (distance) P-C4' energy: -82.894 flat angles C4'-P-C4' energy: -100.888 flat angles P-C4'-P energy: -67.743 tors. eta vs tors. theta energy: -126.830 Dist. restrs. and SS energy: 49.308 (S_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: 245 Temperature: 1.100000 Total energy: -1355.835715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.835715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.545755 (E_RNA) where: Base-Base interactions energy: -932.751 where: short stacking energy: -390.670 Base-Backbone interact. energy: -0.723 local terms energy: -469.071817 where: bonds (distance) C4'-P energy: -95.829 bonds (distance) P-C4' energy: -77.989 flat angles C4'-P-C4' energy: -98.617 flat angles P-C4'-P energy: -62.776 tors. eta vs tors. theta energy: -133.861 Dist. restrs. and SS energy: 46.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1282.822987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.822987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.790551 (E_RNA) where: Base-Base interactions energy: -904.625 where: short stacking energy: -367.547 Base-Backbone interact. energy: 0.594 local terms energy: -419.759631 where: bonds (distance) C4'-P energy: -89.681 bonds (distance) P-C4' energy: -73.750 flat angles C4'-P-C4' energy: -87.644 flat angles P-C4'-P energy: -59.498 tors. eta vs tors. theta energy: -109.187 Dist. restrs. and SS energy: 40.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1237.699895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.699895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.632925 (E_RNA) where: Base-Base interactions energy: -893.787 where: short stacking energy: -382.866 Base-Backbone interact. energy: -1.067 local terms energy: -383.779248 where: bonds (distance) C4'-P energy: -75.052 bonds (distance) P-C4' energy: -73.724 flat angles C4'-P-C4' energy: -82.570 flat angles P-C4'-P energy: -44.982 tors. eta vs tors. theta energy: -107.452 Dist. restrs. and SS energy: 40.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1188.520674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.520674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.393477 (E_RNA) where: Base-Base interactions energy: -824.719 where: short stacking energy: -342.820 Base-Backbone interact. energy: -2.860 local terms energy: -403.813962 where: bonds (distance) C4'-P energy: -62.737 bonds (distance) P-C4' energy: -78.845 flat angles C4'-P-C4' energy: -95.682 flat angles P-C4'-P energy: -58.314 tors. eta vs tors. theta energy: -108.236 Dist. restrs. and SS energy: 42.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1146.935501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.935501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.425516 (E_RNA) where: Base-Base interactions energy: -834.244 where: short stacking energy: -340.408 Base-Backbone interact. energy: 3.263 local terms energy: -363.444876 where: bonds (distance) C4'-P energy: -72.285 bonds (distance) P-C4' energy: -64.626 flat angles C4'-P-C4' energy: -81.568 flat angles P-C4'-P energy: -46.455 tors. eta vs tors. theta energy: -98.511 Dist. restrs. and SS energy: 47.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1012.507896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.507896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.259180 (E_RNA) where: Base-Base interactions energy: -705.896 where: short stacking energy: -304.943 Base-Backbone interact. energy: -1.425 local terms energy: -356.937511 where: bonds (distance) C4'-P energy: -62.770 bonds (distance) P-C4' energy: -75.304 flat angles C4'-P-C4' energy: -82.344 flat angles P-C4'-P energy: -45.446 tors. eta vs tors. theta energy: -91.074 Dist. restrs. and SS energy: 51.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1537.947580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.947580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.874399 (E_RNA) where: Base-Base interactions energy: -1079.422 where: short stacking energy: -458.979 Base-Backbone interact. energy: -0.481 local terms energy: -503.970756 where: bonds (distance) C4'-P energy: -90.155 bonds (distance) P-C4' energy: -96.111 flat angles C4'-P-C4' energy: -105.153 flat angles P-C4'-P energy: -70.729 tors. eta vs tors. theta energy: -141.822 Dist. restrs. and SS energy: 45.927 (S_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: 246 Temperature: 0.950000 Total energy: -1441.140446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.140446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.427033 (E_RNA) where: Base-Base interactions energy: -1005.567 where: short stacking energy: -443.943 Base-Backbone interact. energy: -1.014 local terms energy: -477.845808 where: bonds (distance) C4'-P energy: -76.737 bonds (distance) P-C4' energy: -86.499 flat angles C4'-P-C4' energy: -97.384 flat angles P-C4'-P energy: -80.509 tors. eta vs tors. theta energy: -136.717 Dist. restrs. and SS energy: 43.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1443.219910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.219910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.829407 (E_RNA) where: Base-Base interactions energy: -1031.863 where: short stacking energy: -441.768 Base-Backbone interact. energy: -2.595 local terms energy: -451.371847 where: bonds (distance) C4'-P energy: -71.871 bonds (distance) P-C4' energy: -86.089 flat angles C4'-P-C4' energy: -97.991 flat angles P-C4'-P energy: -65.396 tors. eta vs tors. theta energy: -130.024 Dist. restrs. and SS energy: 42.609 (S_DIST_RNA) chem. 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: -1372.890969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.890969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.217343 (E_RNA) where: Base-Base interactions energy: -976.037 where: short stacking energy: -422.979 Base-Backbone interact. energy: -1.285 local terms energy: -445.894760 where: bonds (distance) C4'-P energy: -67.851 bonds (distance) P-C4' energy: -87.007 flat angles C4'-P-C4' energy: -95.657 flat angles P-C4'-P energy: -62.341 tors. eta vs tors. theta energy: -133.039 Dist. restrs. and SS energy: 50.326 (S_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: 246 Temperature: 1.100000 Total energy: -1335.395657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.395657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.177770 (E_RNA) where: Base-Base interactions energy: -928.829 where: short stacking energy: -405.955 Base-Backbone interact. energy: 0.283 local terms energy: -450.631133 where: bonds (distance) C4'-P energy: -88.790 bonds (distance) P-C4' energy: -69.959 flat angles C4'-P-C4' energy: -98.173 flat angles P-C4'-P energy: -60.567 tors. eta vs tors. theta energy: -133.141 Dist. restrs. and SS energy: 43.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1280.007698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.007698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.228705 (E_RNA) where: Base-Base interactions energy: -890.069 where: short stacking energy: -364.136 Base-Backbone interact. energy: 2.784 local terms energy: -435.943070 where: bonds (distance) C4'-P energy: -90.120 bonds (distance) P-C4' energy: -75.851 flat angles C4'-P-C4' energy: -90.520 flat angles P-C4'-P energy: -62.099 tors. eta vs tors. theta energy: -117.352 Dist. restrs. and SS energy: 43.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1246.709883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.709883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.835277 (E_RNA) where: Base-Base interactions energy: -872.856 where: short stacking energy: -359.157 Base-Backbone interact. energy: -1.802 local terms energy: -418.177867 where: bonds (distance) C4'-P energy: -81.195 bonds (distance) P-C4' energy: -77.510 flat angles C4'-P-C4' energy: -87.484 flat angles P-C4'-P energy: -58.047 tors. eta vs tors. theta energy: -113.941 Dist. restrs. and SS energy: 46.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1211.102052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.102052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.499969 (E_RNA) where: Base-Base interactions energy: -841.759 where: short stacking energy: -353.168 Base-Backbone interact. energy: -1.378 local terms energy: -415.362533 where: bonds (distance) C4'-P energy: -86.533 bonds (distance) P-C4' energy: -69.295 flat angles C4'-P-C4' energy: -83.848 flat angles P-C4'-P energy: -62.426 tors. eta vs tors. theta energy: -113.260 Dist. restrs. and SS energy: 47.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1186.311846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.311846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.404463 (E_RNA) where: Base-Base interactions energy: -848.560 where: short stacking energy: -352.330 Base-Backbone interact. energy: 4.794 local terms energy: -394.637875 where: bonds (distance) C4'-P energy: -76.202 bonds (distance) P-C4' energy: -79.430 flat angles C4'-P-C4' energy: -81.111 flat angles P-C4'-P energy: -46.552 tors. eta vs tors. theta energy: -111.343 Dist. restrs. and SS energy: 52.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -963.676649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.676649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.541845 (E_RNA) where: Base-Base interactions energy: -658.304 where: short stacking energy: -267.537 Base-Backbone interact. energy: -2.265 local terms energy: -355.973275 where: bonds (distance) C4'-P energy: -79.759 bonds (distance) P-C4' energy: -74.676 flat angles C4'-P-C4' energy: -71.599 flat angles P-C4'-P energy: -46.979 tors. eta vs tors. theta energy: -82.960 Dist. restrs. and SS energy: 52.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1524.734174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.734174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.690649 (E_RNA) where: Base-Base interactions energy: -1067.551 where: short stacking energy: -449.875 Base-Backbone interact. energy: -2.809 local terms energy: -502.330428 where: bonds (distance) C4'-P energy: -98.681 bonds (distance) P-C4' energy: -83.515 flat angles C4'-P-C4' energy: -108.172 flat angles P-C4'-P energy: -75.364 tors. eta vs tors. theta energy: -136.599 Dist. restrs. and SS energy: 47.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1447.834564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.834564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.765406 (E_RNA) where: Base-Base interactions energy: -1019.552 where: short stacking energy: -440.788 Base-Backbone interact. energy: -0.281 local terms energy: -467.932555 where: bonds (distance) C4'-P energy: -89.795 bonds (distance) P-C4' energy: -90.163 flat angles C4'-P-C4' energy: -95.323 flat angles P-C4'-P energy: -67.973 tors. eta vs tors. theta energy: -124.678 Dist. restrs. and SS energy: 39.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1407.747453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.747453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.066963 (E_RNA) where: Base-Base interactions energy: -997.262 where: short stacking energy: -412.907 Base-Backbone interact. energy: -0.272 local terms energy: -457.532977 where: bonds (distance) C4'-P energy: -91.173 bonds (distance) P-C4' energy: -82.918 flat angles C4'-P-C4' energy: -101.519 flat angles P-C4'-P energy: -60.045 tors. eta vs tors. theta energy: -121.879 Dist. restrs. and SS energy: 47.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1377.087568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.087568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.602166 (E_RNA) where: Base-Base interactions energy: -979.471 where: short stacking energy: -408.511 Base-Backbone interact. energy: 0.626 local terms energy: -438.757809 where: bonds (distance) C4'-P energy: -75.536 bonds (distance) P-C4' energy: -83.246 flat angles C4'-P-C4' energy: -83.428 flat angles P-C4'-P energy: -65.269 tors. eta vs tors. theta energy: -131.278 Dist. restrs. and SS energy: 40.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1365.333786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.333786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.125337 (E_RNA) where: Base-Base interactions energy: -964.901 where: short stacking energy: -412.916 Base-Backbone interact. energy: -1.551 local terms energy: -448.673398 where: bonds (distance) C4'-P energy: -73.924 bonds (distance) P-C4' energy: -82.974 flat angles C4'-P-C4' energy: -99.224 flat angles P-C4'-P energy: -57.532 tors. eta vs tors. theta energy: -135.020 Dist. restrs. and SS energy: 49.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1307.902453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.902453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.026564 (E_RNA) where: Base-Base interactions energy: -940.384 where: short stacking energy: -410.530 Base-Backbone interact. energy: -1.192 local terms energy: -416.449767 where: bonds (distance) C4'-P energy: -67.105 bonds (distance) P-C4' energy: -82.954 flat angles C4'-P-C4' energy: -86.904 flat angles P-C4'-P energy: -58.417 tors. eta vs tors. theta energy: -121.069 Dist. restrs. and SS energy: 50.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1264.872073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.872073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.831838 (E_RNA) where: Base-Base interactions energy: -916.953 where: short stacking energy: -383.844 Base-Backbone interact. energy: -1.758 local terms energy: -388.120315 where: bonds (distance) C4'-P energy: -75.336 bonds (distance) P-C4' energy: -66.385 flat angles C4'-P-C4' energy: -91.863 flat angles P-C4'-P energy: -50.549 tors. eta vs tors. theta energy: -103.987 Dist. restrs. and SS energy: 41.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1200.844275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.844275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.399067 (E_RNA) where: Base-Base interactions energy: -864.769 where: short stacking energy: -354.280 Base-Backbone interact. energy: -1.723 local terms energy: -383.906222 where: bonds (distance) C4'-P energy: -46.890 bonds (distance) P-C4' energy: -72.405 flat angles C4'-P-C4' energy: -87.478 flat angles P-C4'-P energy: -64.093 tors. eta vs tors. theta energy: -113.040 Dist. restrs. and SS energy: 49.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1149.716367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.716367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.294773 (E_RNA) where: Base-Base interactions energy: -833.395 where: short stacking energy: -332.134 Base-Backbone interact. energy: -0.527 local terms energy: -360.373127 where: bonds (distance) C4'-P energy: -72.569 bonds (distance) P-C4' energy: -69.430 flat angles C4'-P-C4' energy: -76.215 flat angles P-C4'-P energy: -55.144 tors. eta vs tors. theta energy: -87.015 Dist. restrs. and SS energy: 44.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -993.532843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.532843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.910124 (E_RNA) where: Base-Base interactions energy: -713.891 where: short stacking energy: -283.616 Base-Backbone interact. energy: 2.073 local terms energy: -328.092285 where: bonds (distance) C4'-P energy: -63.483 bonds (distance) P-C4' energy: -69.647 flat angles C4'-P-C4' energy: -69.893 flat angles P-C4'-P energy: -52.781 tors. eta vs tors. theta energy: -72.288 Dist. restrs. and SS energy: 46.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1529.926895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.926895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.561825 (E_RNA) where: Base-Base interactions energy: -1071.350 where: short stacking energy: -443.023 Base-Backbone interact. energy: -1.167 local terms energy: -505.045111 where: bonds (distance) C4'-P energy: -89.567 bonds (distance) P-C4' energy: -94.615 flat angles C4'-P-C4' energy: -106.915 flat angles P-C4'-P energy: -69.898 tors. eta vs tors. theta energy: -144.051 Dist. restrs. and SS energy: 47.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1476.845412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.845412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.221159 (E_RNA) where: Base-Base interactions energy: -1017.998 where: short stacking energy: -448.253 Base-Backbone interact. energy: -0.885 local terms energy: -499.338507 where: bonds (distance) C4'-P energy: -90.870 bonds (distance) P-C4' energy: -92.014 flat angles C4'-P-C4' energy: -103.716 flat angles P-C4'-P energy: -76.173 tors. eta vs tors. theta energy: -136.565 Dist. restrs. and SS energy: 41.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1392.100586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.100586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.933700 (E_RNA) where: Base-Base interactions energy: -971.336 where: short stacking energy: -421.305 Base-Backbone interact. energy: -0.883 local terms energy: -464.714382 where: bonds (distance) C4'-P energy: -89.564 bonds (distance) P-C4' energy: -85.921 flat angles C4'-P-C4' energy: -94.827 flat angles P-C4'-P energy: -67.812 tors. eta vs tors. theta energy: -126.591 Dist. restrs. and SS energy: 44.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1390.928180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.928180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.152065 (E_RNA) where: Base-Base interactions energy: -991.652 where: short stacking energy: -395.409 Base-Backbone interact. energy: -1.848 local terms energy: -447.652099 where: bonds (distance) C4'-P energy: -75.486 bonds (distance) P-C4' energy: -93.340 flat angles C4'-P-C4' energy: -95.106 flat angles P-C4'-P energy: -74.880 tors. eta vs tors. theta energy: -108.840 Dist. restrs. and SS energy: 50.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1327.227886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.227886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.283451 (E_RNA) where: Base-Base interactions energy: -935.901 where: short stacking energy: -391.867 Base-Backbone interact. energy: -0.836 local terms energy: -429.547227 where: bonds (distance) C4'-P energy: -72.721 bonds (distance) P-C4' energy: -82.875 flat angles C4'-P-C4' energy: -88.371 flat angles P-C4'-P energy: -64.534 tors. eta vs tors. theta energy: -121.046 Dist. restrs. and SS energy: 39.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1300.826570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.826570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.461202 (E_RNA) where: Base-Base interactions energy: -941.135 where: short stacking energy: -388.540 Base-Backbone interact. energy: -0.068 local terms energy: -410.257478 where: bonds (distance) C4'-P energy: -77.436 bonds (distance) P-C4' energy: -78.072 flat angles C4'-P-C4' energy: -82.005 flat angles P-C4'-P energy: -53.943 tors. eta vs tors. theta energy: -118.801 Dist. restrs. and SS energy: 50.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1274.269640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.269640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.444953 (E_RNA) where: Base-Base interactions energy: -908.587 where: short stacking energy: -373.553 Base-Backbone interact. energy: -2.920 local terms energy: -406.938345 where: bonds (distance) C4'-P energy: -76.921 bonds (distance) P-C4' energy: -71.320 flat angles C4'-P-C4' energy: -93.136 flat angles P-C4'-P energy: -51.579 tors. eta vs tors. theta energy: -113.981 Dist. restrs. and SS energy: 44.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1202.282728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.282728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.967431 (E_RNA) where: Base-Base interactions energy: -855.467 where: short stacking energy: -343.697 Base-Backbone interact. energy: -0.176 local terms energy: -387.324302 where: bonds (distance) C4'-P energy: -79.031 bonds (distance) P-C4' energy: -62.875 flat angles C4'-P-C4' energy: -81.229 flat angles P-C4'-P energy: -55.694 tors. eta vs tors. theta energy: -108.495 Dist. restrs. and SS energy: 40.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1161.530412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.530412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.568643 (E_RNA) where: Base-Base interactions energy: -842.284 where: short stacking energy: -345.877 Base-Backbone interact. energy: -1.501 local terms energy: -368.783182 where: bonds (distance) C4'-P energy: -67.787 bonds (distance) P-C4' energy: -70.411 flat angles C4'-P-C4' energy: -81.758 flat angles P-C4'-P energy: -56.755 tors. eta vs tors. theta energy: -92.071 Dist. restrs. and SS energy: 51.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -931.670842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.670842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.112017 (E_RNA) where: Base-Base interactions energy: -638.849 where: short stacking energy: -269.398 Base-Backbone interact. energy: 1.397 local terms energy: -345.659987 where: bonds (distance) C4'-P energy: -70.944 bonds (distance) P-C4' energy: -63.634 flat angles C4'-P-C4' energy: -89.480 flat angles P-C4'-P energy: -47.955 tors. eta vs tors. theta energy: -73.648 Dist. restrs. and SS energy: 51.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1544.370688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.370688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.186730 (E_RNA) where: Base-Base interactions energy: -1075.036 where: short stacking energy: -451.906 Base-Backbone interact. energy: -2.807 local terms energy: -514.343976 where: bonds (distance) C4'-P energy: -93.885 bonds (distance) P-C4' energy: -90.147 flat angles C4'-P-C4' energy: -109.642 flat angles P-C4'-P energy: -76.750 tors. eta vs tors. theta energy: -143.920 Dist. restrs. and SS energy: 47.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1440.612072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.612072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.212998 (E_RNA) where: Base-Base interactions energy: -999.116 where: short stacking energy: -432.603 Base-Backbone interact. energy: -3.230 local terms energy: -482.867230 where: bonds (distance) C4'-P energy: -89.641 bonds (distance) P-C4' energy: -88.577 flat angles C4'-P-C4' energy: -108.531 flat angles P-C4'-P energy: -67.147 tors. eta vs tors. theta energy: -128.971 Dist. restrs. and SS energy: 44.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1449.439087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.439087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.502198 (E_RNA) where: Base-Base interactions energy: -1006.898 where: short stacking energy: -417.437 Base-Backbone interact. energy: -1.750 local terms energy: -482.853484 where: bonds (distance) C4'-P energy: -94.157 bonds (distance) P-C4' energy: -91.398 flat angles C4'-P-C4' energy: -104.781 flat angles P-C4'-P energy: -59.263 tors. eta vs tors. theta energy: -133.255 Dist. restrs. and SS energy: 42.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1387.643922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.643922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.906639 (E_RNA) where: Base-Base interactions energy: -982.839 where: short stacking energy: -429.485 Base-Backbone interact. energy: 1.988 local terms energy: -445.055629 where: bonds (distance) C4'-P energy: -77.010 bonds (distance) P-C4' energy: -85.193 flat angles C4'-P-C4' energy: -107.902 flat angles P-C4'-P energy: -47.959 tors. eta vs tors. theta energy: -126.991 Dist. restrs. and SS energy: 38.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1330.693188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.693188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.855521 (E_RNA) where: Base-Base interactions energy: -945.219 where: short stacking energy: -407.798 Base-Backbone interact. energy: 2.977 local terms energy: -429.614232 where: bonds (distance) C4'-P energy: -87.592 bonds (distance) P-C4' energy: -74.329 flat angles C4'-P-C4' energy: -95.113 flat angles P-C4'-P energy: -55.005 tors. eta vs tors. theta energy: -117.575 Dist. restrs. and SS energy: 41.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1303.205891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.205891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.153402 (E_RNA) where: Base-Base interactions energy: -914.269 where: short stacking energy: -390.442 Base-Backbone interact. energy: -1.658 local terms energy: -434.226339 where: bonds (distance) C4'-P energy: -76.874 bonds (distance) P-C4' energy: -75.493 flat angles C4'-P-C4' energy: -103.039 flat angles P-C4'-P energy: -58.014 tors. eta vs tors. theta energy: -120.806 Dist. restrs. and SS energy: 46.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1240.905352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.905352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.716876 (E_RNA) where: Base-Base interactions energy: -898.211 where: short stacking energy: -373.787 Base-Backbone interact. energy: 0.555 local terms energy: -388.060721 where: bonds (distance) C4'-P energy: -67.608 bonds (distance) P-C4' energy: -64.743 flat angles C4'-P-C4' energy: -93.153 flat angles P-C4'-P energy: -51.273 tors. eta vs tors. theta energy: -111.284 Dist. restrs. and SS energy: 44.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1207.192405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.192405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.423807 (E_RNA) where: Base-Base interactions energy: -873.251 where: short stacking energy: -371.692 Base-Backbone interact. energy: -0.480 local terms energy: -371.692783 where: bonds (distance) C4'-P energy: -64.620 bonds (distance) P-C4' energy: -81.362 flat angles C4'-P-C4' energy: -78.793 flat angles P-C4'-P energy: -50.662 tors. eta vs tors. theta energy: -96.255 Dist. restrs. and SS energy: 38.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1161.470332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.470332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.826694 (E_RNA) where: Base-Base interactions energy: -822.031 where: short stacking energy: -345.398 Base-Backbone interact. energy: -1.475 local terms energy: -379.320582 where: bonds (distance) C4'-P energy: -70.826 bonds (distance) P-C4' energy: -78.538 flat angles C4'-P-C4' energy: -82.663 flat angles P-C4'-P energy: -50.382 tors. eta vs tors. theta energy: -96.912 Dist. restrs. and SS energy: 41.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -918.180052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.180052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.905338 (E_RNA) where: Base-Base interactions energy: -659.359 where: short stacking energy: -248.837 Base-Backbone interact. energy: -0.968 local terms energy: -310.578694 where: bonds (distance) C4'-P energy: -70.411 bonds (distance) P-C4' energy: -73.922 flat angles C4'-P-C4' energy: -66.797 flat angles P-C4'-P energy: -36.024 tors. eta vs tors. theta energy: -63.425 Dist. restrs. and SS energy: 52.725 (S_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: 250 Temperature: 0.900000 Total energy: -1557.196187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.196187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.525825 (E_RNA) where: Base-Base interactions energy: -1089.683 where: short stacking energy: -476.313 Base-Backbone interact. energy: -2.089 local terms energy: -513.754235 where: bonds (distance) C4'-P energy: -85.753 bonds (distance) P-C4' energy: -91.381 flat angles C4'-P-C4' energy: -104.371 flat angles P-C4'-P energy: -84.958 tors. eta vs tors. theta energy: -147.291 Dist. restrs. and SS energy: 48.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1446.721346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.721346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.555366 (E_RNA) where: Base-Base interactions energy: -1022.130 where: short stacking energy: -425.630 Base-Backbone interact. energy: -2.333 local terms energy: -468.092587 where: bonds (distance) C4'-P energy: -77.410 bonds (distance) P-C4' energy: -98.379 flat angles C4'-P-C4' energy: -92.302 flat angles P-C4'-P energy: -71.526 tors. eta vs tors. theta energy: -128.476 Dist. restrs. and SS energy: 45.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1454.764833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.764833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.897564 (E_RNA) where: Base-Base interactions energy: -997.722 where: short stacking energy: -435.075 Base-Backbone interact. energy: -2.208 local terms energy: -498.967070 where: bonds (distance) C4'-P energy: -88.505 bonds (distance) P-C4' energy: -95.900 flat angles C4'-P-C4' energy: -104.743 flat angles P-C4'-P energy: -71.133 tors. eta vs tors. theta energy: -138.686 Dist. restrs. and SS energy: 44.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1407.071039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.071039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.788539 (E_RNA) where: Base-Base interactions energy: -987.703 where: short stacking energy: -428.166 Base-Backbone interact. energy: -0.316 local terms energy: -458.769789 where: bonds (distance) C4'-P energy: -93.000 bonds (distance) P-C4' energy: -81.593 flat angles C4'-P-C4' energy: -91.208 flat angles P-C4'-P energy: -62.277 tors. eta vs tors. theta energy: -130.692 Dist. restrs. and SS energy: 39.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1348.767442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.767442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.056164 (E_RNA) where: Base-Base interactions energy: -973.795 where: short stacking energy: -398.914 Base-Backbone interact. energy: -1.354 local terms energy: -414.907390 where: bonds (distance) C4'-P energy: -78.714 bonds (distance) P-C4' energy: -63.257 flat angles C4'-P-C4' energy: -87.109 flat angles P-C4'-P energy: -64.529 tors. eta vs tors. theta energy: -121.299 Dist. restrs. and SS energy: 41.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1273.847994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.847994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.970604 (E_RNA) where: Base-Base interactions energy: -903.536 where: short stacking energy: -383.891 Base-Backbone interact. energy: 2.315 local terms energy: -418.749657 where: bonds (distance) C4'-P energy: -80.880 bonds (distance) P-C4' energy: -81.195 flat angles C4'-P-C4' energy: -87.668 flat angles P-C4'-P energy: -57.534 tors. eta vs tors. theta energy: -111.472 Dist. restrs. and SS energy: 46.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1282.923380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.923380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.803079 (E_RNA) where: Base-Base interactions energy: -904.524 where: short stacking energy: -388.544 Base-Backbone interact. energy: -0.516 local terms energy: -422.763399 where: bonds (distance) C4'-P energy: -67.975 bonds (distance) P-C4' energy: -86.015 flat angles C4'-P-C4' energy: -99.018 flat angles P-C4'-P energy: -53.833 tors. eta vs tors. theta energy: -115.922 Dist. restrs. and SS energy: 44.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1207.544702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.544702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.536372 (E_RNA) where: Base-Base interactions energy: -880.365 where: short stacking energy: -361.003 Base-Backbone interact. energy: -2.550 local terms energy: -364.622082 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -80.549 flat angles C4'-P-C4' energy: -86.302 flat angles P-C4'-P energy: -49.996 tors. eta vs tors. theta energy: -103.465 Dist. restrs. and SS energy: 39.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1192.758798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.758798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.684648 (E_RNA) where: Base-Base interactions energy: -867.956 where: short stacking energy: -355.566 Base-Backbone interact. energy: -1.877 local terms energy: -369.851573 where: bonds (distance) C4'-P energy: -80.763 bonds (distance) P-C4' energy: -57.196 flat angles C4'-P-C4' energy: -89.445 flat angles P-C4'-P energy: -43.415 tors. eta vs tors. theta energy: -99.033 Dist. restrs. and SS energy: 46.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1009.289717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.289717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.463451 (E_RNA) where: Base-Base interactions energy: -718.518 where: short stacking energy: -299.565 Base-Backbone interact. energy: -2.114 local terms energy: -342.831707 where: bonds (distance) C4'-P energy: -79.353 bonds (distance) P-C4' energy: -70.760 flat angles C4'-P-C4' energy: -61.989 flat angles P-C4'-P energy: -49.234 tors. eta vs tors. theta energy: -81.497 Dist. restrs. and SS energy: 54.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1544.681740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.681740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.784727 (E_RNA) where: Base-Base interactions energy: -1084.888 where: short stacking energy: -457.633 Base-Backbone interact. energy: -1.380 local terms energy: -503.516891 where: bonds (distance) C4'-P energy: -95.606 bonds (distance) P-C4' energy: -95.907 flat angles C4'-P-C4' energy: -98.505 flat angles P-C4'-P energy: -67.848 tors. eta vs tors. theta energy: -145.651 Dist. restrs. and SS energy: 45.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1469.463792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.463792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.845106 (E_RNA) where: Base-Base interactions energy: -1022.943 where: short stacking energy: -441.697 Base-Backbone interact. energy: -1.691 local terms energy: -487.211449 where: bonds (distance) C4'-P energy: -88.736 bonds (distance) P-C4' energy: -94.427 flat angles C4'-P-C4' energy: -101.006 flat angles P-C4'-P energy: -72.021 tors. eta vs tors. theta energy: -131.021 Dist. restrs. and SS energy: 42.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1451.500850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.500850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.775220 (E_RNA) where: Base-Base interactions energy: -1017.379 where: short stacking energy: -421.615 Base-Backbone interact. energy: -0.813 local terms energy: -477.583228 where: bonds (distance) C4'-P energy: -84.755 bonds (distance) P-C4' energy: -82.321 flat angles C4'-P-C4' energy: -102.131 flat angles P-C4'-P energy: -71.005 tors. eta vs tors. theta energy: -137.371 Dist. restrs. and SS energy: 44.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1397.478385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.478385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.642617 (E_RNA) where: Base-Base interactions energy: -961.258 where: short stacking energy: -416.068 Base-Backbone interact. energy: -0.079 local terms energy: -481.305743 where: bonds (distance) C4'-P energy: -88.307 bonds (distance) P-C4' energy: -106.688 flat angles C4'-P-C4' energy: -98.728 flat angles P-C4'-P energy: -58.414 tors. eta vs tors. theta energy: -129.169 Dist. restrs. and SS energy: 45.164 (S_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: 251 Temperature: 1.100000 Total energy: -1383.521878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.521878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.321391 (E_RNA) where: Base-Base interactions energy: -959.222 where: short stacking energy: -415.720 Base-Backbone interact. energy: -0.761 local terms energy: -464.338072 where: bonds (distance) C4'-P energy: -88.239 bonds (distance) P-C4' energy: -76.081 flat angles C4'-P-C4' energy: -98.246 flat angles P-C4'-P energy: -74.023 tors. eta vs tors. theta energy: -127.749 Dist. restrs. and SS energy: 40.800 (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: 251 Temperature: 1.150000 Total energy: -1284.972895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.972895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.704551 (E_RNA) where: Base-Base interactions energy: -920.216 where: short stacking energy: -385.440 Base-Backbone interact. energy: -0.321 local terms energy: -405.166885 where: bonds (distance) C4'-P energy: -73.660 bonds (distance) P-C4' energy: -72.410 flat angles C4'-P-C4' energy: -85.071 flat angles P-C4'-P energy: -63.986 tors. eta vs tors. theta energy: -110.041 Dist. restrs. and SS energy: 40.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1292.579546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.579546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.663863 (E_RNA) where: Base-Base interactions energy: -918.720 where: short stacking energy: -397.739 Base-Backbone interact. energy: -1.186 local terms energy: -419.757996 where: bonds (distance) C4'-P energy: -68.598 bonds (distance) P-C4' energy: -77.676 flat angles C4'-P-C4' energy: -100.030 flat angles P-C4'-P energy: -49.257 tors. eta vs tors. theta energy: -124.197 Dist. restrs. and SS energy: 47.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1244.692757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.692757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.648680 (E_RNA) where: Base-Base interactions energy: -881.393 where: short stacking energy: -386.362 Base-Backbone interact. energy: 1.504 local terms energy: -411.758740 where: bonds (distance) C4'-P energy: -61.625 bonds (distance) P-C4' energy: -84.788 flat angles C4'-P-C4' energy: -95.373 flat angles P-C4'-P energy: -54.225 tors. eta vs tors. theta energy: -115.747 Dist. restrs. and SS energy: 46.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1211.487094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.487094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.451851 (E_RNA) where: Base-Base interactions energy: -852.105 where: short stacking energy: -356.777 Base-Backbone interact. energy: 1.149 local terms energy: -401.495861 where: bonds (distance) C4'-P energy: -71.867 bonds (distance) P-C4' energy: -79.215 flat angles C4'-P-C4' energy: -84.641 flat angles P-C4'-P energy: -53.719 tors. eta vs tors. theta energy: -112.054 Dist. restrs. and SS energy: 40.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1027.635750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.635750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.382443 (E_RNA) where: Base-Base interactions energy: -733.699 where: short stacking energy: -313.946 Base-Backbone interact. energy: -0.410 local terms energy: -347.274264 where: bonds (distance) C4'-P energy: -78.867 bonds (distance) P-C4' energy: -70.356 flat angles C4'-P-C4' energy: -68.785 flat angles P-C4'-P energy: -43.778 tors. eta vs tors. theta energy: -85.489 Dist. restrs. and SS energy: 53.747 (S_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: 252 Temperature: 0.900000 Total energy: -1567.054117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.054117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.682909 (E_RNA) where: Base-Base interactions energy: -1092.023 where: short stacking energy: -446.166 Base-Backbone interact. energy: -3.046 local terms energy: -520.613722 where: bonds (distance) C4'-P energy: -96.018 bonds (distance) P-C4' energy: -88.062 flat angles C4'-P-C4' energy: -110.768 flat angles P-C4'-P energy: -84.591 tors. eta vs tors. theta energy: -141.175 Dist. restrs. and SS energy: 48.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1470.657203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.657203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.219987 (E_RNA) where: Base-Base interactions energy: -1052.084 where: short stacking energy: -452.475 Base-Backbone interact. energy: -0.822 local terms energy: -462.313465 where: bonds (distance) C4'-P energy: -78.557 bonds (distance) P-C4' energy: -84.143 flat angles C4'-P-C4' energy: -96.059 flat angles P-C4'-P energy: -69.549 tors. eta vs tors. theta energy: -134.005 Dist. restrs. and SS energy: 44.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1437.942741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.942741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.606798 (E_RNA) where: Base-Base interactions energy: -995.924 where: short stacking energy: -410.825 Base-Backbone interact. energy: -2.388 local terms energy: -486.294403 where: bonds (distance) C4'-P energy: -96.927 bonds (distance) P-C4' energy: -85.794 flat angles C4'-P-C4' energy: -98.981 flat angles P-C4'-P energy: -69.792 tors. eta vs tors. theta energy: -134.801 Dist. restrs. and SS energy: 46.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1396.904997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.904997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.792911 (E_RNA) where: Base-Base interactions energy: -974.748 where: short stacking energy: -432.067 Base-Backbone interact. energy: -0.723 local terms energy: -463.321635 where: bonds (distance) C4'-P energy: -85.085 bonds (distance) P-C4' energy: -76.900 flat angles C4'-P-C4' energy: -89.994 flat angles P-C4'-P energy: -75.362 tors. eta vs tors. theta energy: -135.981 Dist. restrs. and SS energy: 41.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1345.230491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.230491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.134489 (E_RNA) where: Base-Base interactions energy: -958.070 where: short stacking energy: -424.362 Base-Backbone interact. energy: -0.917 local terms energy: -425.147367 where: bonds (distance) C4'-P energy: -78.949 bonds (distance) P-C4' energy: -68.751 flat angles C4'-P-C4' energy: -101.493 flat angles P-C4'-P energy: -58.510 tors. eta vs tors. theta energy: -117.444 Dist. restrs. and SS energy: 38.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1235.369823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.369823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.603645 (E_RNA) where: Base-Base interactions energy: -854.629 where: short stacking energy: -342.665 Base-Backbone interact. energy: -1.789 local terms energy: -418.185560 where: bonds (distance) C4'-P energy: -80.551 bonds (distance) P-C4' energy: -85.671 flat angles C4'-P-C4' energy: -94.679 flat angles P-C4'-P energy: -53.313 tors. eta vs tors. theta energy: -103.971 Dist. restrs. and SS energy: 39.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1239.495269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.495269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.439029 (E_RNA) where: Base-Base interactions energy: -872.309 where: short stacking energy: -375.211 Base-Backbone interact. energy: -0.272 local terms energy: -411.857696 where: bonds (distance) C4'-P energy: -68.886 bonds (distance) P-C4' energy: -74.310 flat angles C4'-P-C4' energy: -94.271 flat angles P-C4'-P energy: -59.818 tors. eta vs tors. theta energy: -114.573 Dist. restrs. and SS energy: 44.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1223.065023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.065023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.279793 (E_RNA) where: Base-Base interactions energy: -872.692 where: short stacking energy: -364.720 Base-Backbone interact. energy: -0.009 local terms energy: -388.578179 where: bonds (distance) C4'-P energy: -70.774 bonds (distance) P-C4' energy: -79.145 flat angles C4'-P-C4' energy: -77.864 flat angles P-C4'-P energy: -48.307 tors. eta vs tors. theta energy: -112.488 Dist. restrs. and SS energy: 38.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1181.073572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.073572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.516021 (E_RNA) where: Base-Base interactions energy: -855.358 where: short stacking energy: -337.637 Base-Backbone interact. energy: 2.069 local terms energy: -372.227585 where: bonds (distance) C4'-P energy: -66.158 bonds (distance) P-C4' energy: -74.435 flat angles C4'-P-C4' energy: -78.533 flat angles P-C4'-P energy: -49.640 tors. eta vs tors. theta energy: -103.461 Dist. restrs. and SS energy: 44.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1019.580341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.580341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.489712 (E_RNA) where: Base-Base interactions energy: -746.258 where: short stacking energy: -311.308 Base-Backbone interact. energy: 6.250 local terms energy: -342.481790 where: bonds (distance) C4'-P energy: -60.517 bonds (distance) P-C4' energy: -56.167 flat angles C4'-P-C4' energy: -85.152 flat angles P-C4'-P energy: -52.577 tors. eta vs tors. theta energy: -88.070 Dist. restrs. and SS energy: 62.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1554.035517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.035517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.617499 (E_RNA) where: Base-Base interactions energy: -1111.100 where: short stacking energy: -460.118 Base-Backbone interact. energy: -1.705 local terms energy: -490.812573 where: bonds (distance) C4'-P energy: -84.383 bonds (distance) P-C4' energy: -87.073 flat angles C4'-P-C4' energy: -104.461 flat angles P-C4'-P energy: -75.205 tors. eta vs tors. theta energy: -139.690 Dist. restrs. and SS energy: 49.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1472.996220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.996220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.176968 (E_RNA) where: Base-Base interactions energy: -1038.710 where: short stacking energy: -458.400 Base-Backbone interact. energy: -0.877 local terms energy: -479.589657 where: bonds (distance) C4'-P energy: -90.754 bonds (distance) P-C4' energy: -77.862 flat angles C4'-P-C4' energy: -103.314 flat angles P-C4'-P energy: -73.731 tors. eta vs tors. theta energy: -133.928 Dist. restrs. and SS energy: 46.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1406.185851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.185851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.660034 (E_RNA) where: Base-Base interactions energy: -993.248 where: short stacking energy: -418.467 Base-Backbone interact. energy: -0.974 local terms energy: -453.437289 where: bonds (distance) C4'-P energy: -80.802 bonds (distance) P-C4' energy: -92.383 flat angles C4'-P-C4' energy: -94.038 flat angles P-C4'-P energy: -69.643 tors. eta vs tors. theta energy: -116.572 Dist. restrs. and SS energy: 41.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1398.588645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.588645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.422277 (E_RNA) where: Base-Base interactions energy: -996.776 where: short stacking energy: -430.695 Base-Backbone interact. energy: -0.592 local terms energy: -445.054260 where: bonds (distance) C4'-P energy: -78.446 bonds (distance) P-C4' energy: -70.705 flat angles C4'-P-C4' energy: -97.119 flat angles P-C4'-P energy: -67.644 tors. eta vs tors. theta energy: -131.140 Dist. restrs. and SS energy: 43.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1340.059180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.059180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.653592 (E_RNA) where: Base-Base interactions energy: -941.720 where: short stacking energy: -390.171 Base-Backbone interact. energy: -3.669 local terms energy: -435.264381 where: bonds (distance) C4'-P energy: -79.974 bonds (distance) P-C4' energy: -75.190 flat angles C4'-P-C4' energy: -99.266 flat angles P-C4'-P energy: -63.243 tors. eta vs tors. theta energy: -117.590 Dist. restrs. and SS energy: 40.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1288.505337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.505337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.391811 (E_RNA) where: Base-Base interactions energy: -906.814 where: short stacking energy: -376.249 Base-Backbone interact. energy: -1.409 local terms energy: -427.168344 where: bonds (distance) C4'-P energy: -70.398 bonds (distance) P-C4' energy: -72.637 flat angles C4'-P-C4' energy: -104.786 flat angles P-C4'-P energy: -61.220 tors. eta vs tors. theta energy: -118.127 Dist. restrs. and SS energy: 46.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1230.397279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.397279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.587976 (E_RNA) where: Base-Base interactions energy: -857.076 where: short stacking energy: -354.294 Base-Backbone interact. energy: -0.831 local terms energy: -412.681401 where: bonds (distance) C4'-P energy: -77.450 bonds (distance) P-C4' energy: -75.219 flat angles C4'-P-C4' energy: -93.933 flat angles P-C4'-P energy: -54.718 tors. eta vs tors. theta energy: -111.362 Dist. restrs. and SS energy: 40.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1244.201209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.201209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.138588 (E_RNA) where: Base-Base interactions energy: -880.727 where: short stacking energy: -356.919 Base-Backbone interact. energy: -0.470 local terms energy: -405.941136 where: bonds (distance) C4'-P energy: -68.656 bonds (distance) P-C4' energy: -83.141 flat angles C4'-P-C4' energy: -91.263 flat angles P-C4'-P energy: -51.527 tors. eta vs tors. theta energy: -111.353 Dist. restrs. and SS energy: 42.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1187.480577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.480577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.585530 (E_RNA) where: Base-Base interactions energy: -865.212 where: short stacking energy: -368.102 Base-Backbone interact. energy: -1.295 local terms energy: -375.078843 where: bonds (distance) C4'-P energy: -56.314 bonds (distance) P-C4' energy: -70.546 flat angles C4'-P-C4' energy: -83.997 flat angles P-C4'-P energy: -57.074 tors. eta vs tors. theta energy: -107.147 Dist. restrs. and SS energy: 54.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -973.608018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.608018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.644673 (E_RNA) where: Base-Base interactions energy: -712.123 where: short stacking energy: -293.441 Base-Backbone interact. energy: -2.097 local terms energy: -320.424439 where: bonds (distance) C4'-P energy: -71.965 bonds (distance) P-C4' energy: -66.346 flat angles C4'-P-C4' energy: -67.797 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -83.328 Dist. restrs. and SS energy: 61.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1541.125277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.125277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.487774 (E_RNA) where: Base-Base interactions energy: -1088.973 where: short stacking energy: -459.947 Base-Backbone interact. energy: -1.712 local terms energy: -494.802649 where: bonds (distance) C4'-P energy: -92.486 bonds (distance) P-C4' energy: -84.314 flat angles C4'-P-C4' energy: -100.853 flat angles P-C4'-P energy: -78.444 tors. eta vs tors. theta energy: -138.706 Dist. restrs. and SS energy: 44.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1486.886002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.886002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.328980 (E_RNA) where: Base-Base interactions energy: -1032.802 where: short stacking energy: -439.409 Base-Backbone interact. energy: -4.846 local terms energy: -499.680383 where: bonds (distance) C4'-P energy: -90.251 bonds (distance) P-C4' energy: -93.027 flat angles C4'-P-C4' energy: -108.294 flat angles P-C4'-P energy: -68.211 tors. eta vs tors. theta energy: -139.897 Dist. restrs. and SS energy: 50.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1403.081426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.081426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.654796 (E_RNA) where: Base-Base interactions energy: -988.623 where: short stacking energy: -408.624 Base-Backbone interact. energy: -1.751 local terms energy: -459.280767 where: bonds (distance) C4'-P energy: -92.946 bonds (distance) P-C4' energy: -80.449 flat angles C4'-P-C4' energy: -98.443 flat angles P-C4'-P energy: -71.640 tors. eta vs tors. theta energy: -115.802 Dist. restrs. and SS energy: 46.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1367.113111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.113111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.362113 (E_RNA) where: Base-Base interactions energy: -962.145 where: short stacking energy: -406.233 Base-Backbone interact. energy: -2.398 local terms energy: -446.818596 where: bonds (distance) C4'-P energy: -87.686 bonds (distance) P-C4' energy: -84.131 flat angles C4'-P-C4' energy: -102.172 flat angles P-C4'-P energy: -61.891 tors. eta vs tors. theta energy: -110.939 Dist. restrs. and SS energy: 44.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1332.319142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.319142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.488065 (E_RNA) where: Base-Base interactions energy: -924.893 where: short stacking energy: -397.157 Base-Backbone interact. energy: -1.102 local terms energy: -450.493312 where: bonds (distance) C4'-P energy: -86.847 bonds (distance) P-C4' energy: -80.769 flat angles C4'-P-C4' energy: -101.876 flat angles P-C4'-P energy: -58.698 tors. eta vs tors. theta energy: -122.303 Dist. restrs. and SS energy: 44.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1267.670753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.670753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.850319 (E_RNA) where: Base-Base interactions energy: -883.528 where: short stacking energy: -377.352 Base-Backbone interact. energy: -0.981 local terms energy: -429.341029 where: bonds (distance) C4'-P energy: -81.105 bonds (distance) P-C4' energy: -84.657 flat angles C4'-P-C4' energy: -97.308 flat angles P-C4'-P energy: -57.452 tors. eta vs tors. theta energy: -108.819 Dist. restrs. and SS energy: 46.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1221.036694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.036694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.735000 (E_RNA) where: Base-Base interactions energy: -872.446 where: short stacking energy: -369.489 Base-Backbone interact. energy: -1.381 local terms energy: -390.907490 where: bonds (distance) C4'-P energy: -81.603 bonds (distance) P-C4' energy: -62.338 flat angles C4'-P-C4' energy: -90.226 flat angles P-C4'-P energy: -55.294 tors. eta vs tors. theta energy: -101.447 Dist. restrs. and SS energy: 43.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1240.138830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.138830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.496074 (E_RNA) where: Base-Base interactions energy: -885.124 where: short stacking energy: -363.697 Base-Backbone interact. energy: -0.202 local terms energy: -402.170101 where: bonds (distance) C4'-P energy: -66.282 bonds (distance) P-C4' energy: -81.246 flat angles C4'-P-C4' energy: -82.179 flat angles P-C4'-P energy: -58.215 tors. eta vs tors. theta energy: -114.248 Dist. restrs. and SS energy: 47.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1188.285283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.285283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.951860 (E_RNA) where: Base-Base interactions energy: -830.287 where: short stacking energy: -351.572 Base-Backbone interact. energy: -1.096 local terms energy: -395.568293 where: bonds (distance) C4'-P energy: -83.089 bonds (distance) P-C4' energy: -69.594 flat angles C4'-P-C4' energy: -95.763 flat angles P-C4'-P energy: -50.175 tors. eta vs tors. theta energy: -96.947 Dist. restrs. and SS energy: 38.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1023.936911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.936911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.901954 (E_RNA) where: Base-Base interactions energy: -739.778 where: short stacking energy: -285.198 Base-Backbone interact. energy: -4.021 local terms energy: -334.102522 where: bonds (distance) C4'-P energy: -62.796 bonds (distance) P-C4' energy: -58.978 flat angles C4'-P-C4' energy: -71.298 flat angles P-C4'-P energy: -61.305 tors. eta vs tors. theta energy: -79.726 Dist. restrs. and SS energy: 53.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1560.365046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.365046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.896499 (E_RNA) where: Base-Base interactions energy: -1089.597 where: short stacking energy: -473.408 Base-Backbone interact. energy: -2.658 local terms energy: -514.641413 where: bonds (distance) C4'-P energy: -90.360 bonds (distance) P-C4' energy: -100.798 flat angles C4'-P-C4' energy: -112.215 flat angles P-C4'-P energy: -63.714 tors. eta vs tors. theta energy: -147.555 Dist. restrs. and SS energy: 46.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1450.583406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.583406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.030109 (E_RNA) where: Base-Base interactions energy: -1014.903 where: short stacking energy: -436.570 Base-Backbone interact. energy: -0.429 local terms energy: -481.697631 where: bonds (distance) C4'-P energy: -93.007 bonds (distance) P-C4' energy: -79.033 flat angles C4'-P-C4' energy: -100.030 flat angles P-C4'-P energy: -71.530 tors. eta vs tors. theta energy: -138.097 Dist. restrs. and SS energy: 46.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1443.202413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.202413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.929903 (E_RNA) where: Base-Base interactions energy: -1018.651 where: short stacking energy: -402.358 Base-Backbone interact. energy: -0.954 local terms energy: -470.324459 where: bonds (distance) C4'-P energy: -88.287 bonds (distance) P-C4' energy: -91.005 flat angles C4'-P-C4' energy: -100.569 flat angles P-C4'-P energy: -69.911 tors. eta vs tors. theta energy: -120.552 Dist. restrs. and SS energy: 46.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1399.344272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.344272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.524287 (E_RNA) where: Base-Base interactions energy: -987.447 where: short stacking energy: -403.830 Base-Backbone interact. energy: -1.715 local terms energy: -456.362072 where: bonds (distance) C4'-P energy: -64.411 bonds (distance) P-C4' energy: -94.727 flat angles C4'-P-C4' energy: -105.350 flat angles P-C4'-P energy: -62.232 tors. eta vs tors. theta energy: -129.642 Dist. restrs. and SS energy: 46.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1362.511823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.511823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.007876 (E_RNA) where: Base-Base interactions energy: -941.532 where: short stacking energy: -419.291 Base-Backbone interact. energy: -3.485 local terms energy: -456.991002 where: bonds (distance) C4'-P energy: -86.341 bonds (distance) P-C4' energy: -91.443 flat angles C4'-P-C4' energy: -86.756 flat angles P-C4'-P energy: -59.920 tors. eta vs tors. theta energy: -132.531 Dist. restrs. and SS energy: 39.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1277.441285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.441285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.161343 (E_RNA) where: Base-Base interactions energy: -907.110 where: short stacking energy: -369.848 Base-Backbone interact. energy: 1.128 local terms energy: -412.179573 where: bonds (distance) C4'-P energy: -72.346 bonds (distance) P-C4' energy: -79.580 flat angles C4'-P-C4' energy: -82.638 flat angles P-C4'-P energy: -67.242 tors. eta vs tors. theta energy: -110.374 Dist. restrs. and SS energy: 40.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1249.140327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.140327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.503200 (E_RNA) where: Base-Base interactions energy: -876.140 where: short stacking energy: -378.293 Base-Backbone interact. energy: 1.909 local terms energy: -420.272066 where: bonds (distance) C4'-P energy: -70.418 bonds (distance) P-C4' energy: -81.256 flat angles C4'-P-C4' energy: -92.976 flat angles P-C4'-P energy: -60.089 tors. eta vs tors. theta energy: -115.533 Dist. restrs. and SS energy: 45.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1187.208941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.208941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.481507 (E_RNA) where: Base-Base interactions energy: -843.288 where: short stacking energy: -348.703 Base-Backbone interact. energy: 3.545 local terms energy: -393.738134 where: bonds (distance) C4'-P energy: -89.888 bonds (distance) P-C4' energy: -62.237 flat angles C4'-P-C4' energy: -79.442 flat angles P-C4'-P energy: -61.385 tors. eta vs tors. theta energy: -100.785 Dist. restrs. and SS energy: 46.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1145.799965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.799965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.364465 (E_RNA) where: Base-Base interactions energy: -830.921 where: short stacking energy: -365.238 Base-Backbone interact. energy: 0.199 local terms energy: -365.642826 where: bonds (distance) C4'-P energy: -67.370 bonds (distance) P-C4' energy: -66.452 flat angles C4'-P-C4' energy: -82.003 flat angles P-C4'-P energy: -49.427 tors. eta vs tors. theta energy: -100.391 Dist. restrs. and SS energy: 50.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -991.777105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.777105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.287825 (E_RNA) where: Base-Base interactions energy: -686.670 where: short stacking energy: -287.283 Base-Backbone interact. energy: -0.580 local terms energy: -357.037414 where: bonds (distance) C4'-P energy: -65.525 bonds (distance) P-C4' energy: -74.699 flat angles C4'-P-C4' energy: -81.023 flat angles P-C4'-P energy: -55.297 tors. eta vs tors. theta energy: -80.493 Dist. restrs. and SS energy: 52.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1541.969743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.969743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.522793 (E_RNA) where: Base-Base interactions energy: -1089.100 where: short stacking energy: -468.044 Base-Backbone interact. energy: -3.846 local terms energy: -497.576435 where: bonds (distance) C4'-P energy: -89.039 bonds (distance) P-C4' energy: -91.979 flat angles C4'-P-C4' energy: -105.613 flat angles P-C4'-P energy: -67.435 tors. eta vs tors. theta energy: -143.510 Dist. restrs. and SS energy: 48.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1451.789190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.789190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.429792 (E_RNA) where: Base-Base interactions energy: -1020.300 where: short stacking energy: -435.809 Base-Backbone interact. energy: -1.679 local terms energy: -475.450563 where: bonds (distance) C4'-P energy: -85.873 bonds (distance) P-C4' energy: -83.507 flat angles C4'-P-C4' energy: -104.532 flat angles P-C4'-P energy: -59.558 tors. eta vs tors. theta energy: -141.982 Dist. restrs. and SS energy: 45.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1458.730359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.730359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.056903 (E_RNA) where: Base-Base interactions energy: -1014.522 where: short stacking energy: -458.601 Base-Backbone interact. energy: -0.379 local terms energy: -487.156152 where: bonds (distance) C4'-P energy: -83.261 bonds (distance) P-C4' energy: -92.446 flat angles C4'-P-C4' energy: -101.704 flat angles P-C4'-P energy: -68.630 tors. eta vs tors. theta energy: -141.115 Dist. restrs. and SS energy: 43.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1363.849913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.849913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.501968 (E_RNA) where: Base-Base interactions energy: -955.036 where: short stacking energy: -409.972 Base-Backbone interact. energy: -0.139 local terms energy: -454.327644 where: bonds (distance) C4'-P energy: -93.055 bonds (distance) P-C4' energy: -82.975 flat angles C4'-P-C4' energy: -97.860 flat angles P-C4'-P energy: -63.907 tors. eta vs tors. theta energy: -116.531 Dist. restrs. and SS energy: 45.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1341.284767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.284767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.922327 (E_RNA) where: Base-Base interactions energy: -933.407 where: short stacking energy: -400.060 Base-Backbone interact. energy: -2.238 local terms energy: -448.277361 where: bonds (distance) C4'-P energy: -71.504 bonds (distance) P-C4' energy: -88.869 flat angles C4'-P-C4' energy: -94.737 flat angles P-C4'-P energy: -64.999 tors. eta vs tors. theta energy: -128.168 Dist. restrs. and SS energy: 42.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1305.984871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.984871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.408081 (E_RNA) where: Base-Base interactions energy: -928.962 where: short stacking energy: -388.179 Base-Backbone interact. energy: -0.056 local terms energy: -420.390103 where: bonds (distance) C4'-P energy: -83.046 bonds (distance) P-C4' energy: -87.360 flat angles C4'-P-C4' energy: -94.496 flat angles P-C4'-P energy: -43.044 tors. eta vs tors. theta energy: -112.443 Dist. restrs. and SS energy: 43.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1278.407891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.407891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.131852 (E_RNA) where: Base-Base interactions energy: -909.708 where: short stacking energy: -388.583 Base-Backbone interact. energy: -1.614 local terms energy: -408.809682 where: bonds (distance) C4'-P energy: -81.200 bonds (distance) P-C4' energy: -72.309 flat angles C4'-P-C4' energy: -79.722 flat angles P-C4'-P energy: -67.695 tors. eta vs tors. theta energy: -107.883 Dist. restrs. and SS energy: 41.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1210.118965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.118965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.626864 (E_RNA) where: Base-Base interactions energy: -871.037 where: short stacking energy: -345.212 Base-Backbone interact. energy: 0.429 local terms energy: -382.018167 where: bonds (distance) C4'-P energy: -73.084 bonds (distance) P-C4' energy: -68.891 flat angles C4'-P-C4' energy: -79.339 flat angles P-C4'-P energy: -62.416 tors. eta vs tors. theta energy: -98.288 Dist. restrs. and SS energy: 42.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1127.553633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.553633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.292840 (E_RNA) where: Base-Base interactions energy: -800.020 where: short stacking energy: -336.257 Base-Backbone interact. energy: -1.446 local terms energy: -369.826509 where: bonds (distance) C4'-P energy: -71.278 bonds (distance) P-C4' energy: -81.474 flat angles C4'-P-C4' energy: -76.231 flat angles P-C4'-P energy: -49.462 tors. eta vs tors. theta energy: -91.381 Dist. restrs. and SS energy: 43.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -954.097840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.097840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.336783 (E_RNA) where: Base-Base interactions energy: -637.906 where: short stacking energy: -271.206 Base-Backbone interact. energy: -0.367 local terms energy: -373.064263 where: bonds (distance) C4'-P energy: -89.063 bonds (distance) P-C4' energy: -78.707 flat angles C4'-P-C4' energy: -65.899 flat angles P-C4'-P energy: -54.585 tors. eta vs tors. theta energy: -84.810 Dist. restrs. and SS energy: 57.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1580.453547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.453547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.756109 (E_RNA) where: Base-Base interactions energy: -1109.817 where: short stacking energy: -470.169 Base-Backbone interact. energy: -2.254 local terms energy: -514.684905 where: bonds (distance) C4'-P energy: -88.660 bonds (distance) P-C4' energy: -100.571 flat angles C4'-P-C4' energy: -108.018 flat angles P-C4'-P energy: -68.618 tors. eta vs tors. theta energy: -148.817 Dist. restrs. and SS energy: 46.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1504.489426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.489426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.243989 (E_RNA) where: Base-Base interactions energy: -1059.416 where: short stacking energy: -451.623 Base-Backbone interact. energy: -0.533 local terms energy: -491.295689 where: bonds (distance) C4'-P energy: -90.655 bonds (distance) P-C4' energy: -83.325 flat angles C4'-P-C4' energy: -105.348 flat angles P-C4'-P energy: -72.483 tors. eta vs tors. theta energy: -139.485 Dist. restrs. and SS energy: 46.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1415.146773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.146773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.948540 (E_RNA) where: Base-Base interactions energy: -998.266 where: short stacking energy: -424.482 Base-Backbone interact. energy: 0.111 local terms energy: -462.793402 where: bonds (distance) C4'-P energy: -83.397 bonds (distance) P-C4' energy: -84.896 flat angles C4'-P-C4' energy: -91.627 flat angles P-C4'-P energy: -69.796 tors. eta vs tors. theta energy: -133.077 Dist. restrs. and SS energy: 45.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1348.114425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.114425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.479976 (E_RNA) where: Base-Base interactions energy: -945.053 where: short stacking energy: -392.203 Base-Backbone interact. energy: -4.178 local terms energy: -439.249029 where: bonds (distance) C4'-P energy: -87.414 bonds (distance) P-C4' energy: -77.077 flat angles C4'-P-C4' energy: -85.430 flat angles P-C4'-P energy: -67.289 tors. eta vs tors. theta energy: -122.039 Dist. restrs. and SS energy: 40.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1368.250603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.250603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.536890 (E_RNA) where: Base-Base interactions energy: -957.269 where: short stacking energy: -415.087 Base-Backbone interact. energy: -0.945 local terms energy: -452.322040 where: bonds (distance) C4'-P energy: -72.752 bonds (distance) P-C4' energy: -79.470 flat angles C4'-P-C4' energy: -98.651 flat angles P-C4'-P energy: -70.931 tors. eta vs tors. theta energy: -130.518 Dist. restrs. and SS energy: 42.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1299.306176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.306176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.361847 (E_RNA) where: Base-Base interactions energy: -927.407 where: short stacking energy: -382.012 Base-Backbone interact. energy: 2.297 local terms energy: -418.251439 where: bonds (distance) C4'-P energy: -80.856 bonds (distance) P-C4' energy: -79.224 flat angles C4'-P-C4' energy: -86.656 flat angles P-C4'-P energy: -54.517 tors. eta vs tors. theta energy: -116.999 Dist. restrs. and SS energy: 44.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1278.853787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.853787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.372627 (E_RNA) where: Base-Base interactions energy: -902.499 where: short stacking energy: -380.570 Base-Backbone interact. energy: -0.532 local terms energy: -419.341613 where: bonds (distance) C4'-P energy: -77.702 bonds (distance) P-C4' energy: -87.811 flat angles C4'-P-C4' energy: -75.535 flat angles P-C4'-P energy: -55.486 tors. eta vs tors. theta energy: -122.806 Dist. restrs. and SS energy: 43.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1195.813055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.813055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.684852 (E_RNA) where: Base-Base interactions energy: -860.462 where: short stacking energy: -351.694 Base-Backbone interact. energy: -1.411 local terms energy: -378.811940 where: bonds (distance) C4'-P energy: -64.434 bonds (distance) P-C4' energy: -71.143 flat angles C4'-P-C4' energy: -88.971 flat angles P-C4'-P energy: -67.031 tors. eta vs tors. theta energy: -87.233 Dist. restrs. and SS energy: 44.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1153.454698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.454698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.933369 (E_RNA) where: Base-Base interactions energy: -823.569 where: short stacking energy: -333.412 Base-Backbone interact. energy: -3.966 local terms energy: -370.398983 where: bonds (distance) C4'-P energy: -76.405 bonds (distance) P-C4' energy: -74.653 flat angles C4'-P-C4' energy: -83.156 flat angles P-C4'-P energy: -41.326 tors. eta vs tors. theta energy: -94.859 Dist. restrs. and SS energy: 44.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -930.121363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.121363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.494398 (E_RNA) where: Base-Base interactions energy: -623.910 where: short stacking energy: -242.315 Base-Backbone interact. energy: 0.472 local terms energy: -356.055740 where: bonds (distance) C4'-P energy: -78.427 bonds (distance) P-C4' energy: -79.827 flat angles C4'-P-C4' energy: -82.548 flat angles P-C4'-P energy: -48.663 tors. eta vs tors. theta energy: -66.590 Dist. restrs. and SS energy: 49.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1535.630226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.630226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.804974 (E_RNA) where: Base-Base interactions energy: -1084.599 where: short stacking energy: -445.902 Base-Backbone interact. energy: -3.005 local terms energy: -495.200187 where: bonds (distance) C4'-P energy: -87.641 bonds (distance) P-C4' energy: -95.923 flat angles C4'-P-C4' energy: -96.584 flat angles P-C4'-P energy: -76.022 tors. eta vs tors. theta energy: -139.030 Dist. restrs. and SS energy: 47.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1485.095419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.095419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.054055 (E_RNA) where: Base-Base interactions energy: -1040.535 where: short stacking energy: -446.297 Base-Backbone interact. energy: -0.787 local terms energy: -487.731755 where: bonds (distance) C4'-P energy: -87.740 bonds (distance) P-C4' energy: -86.943 flat angles C4'-P-C4' energy: -105.379 flat angles P-C4'-P energy: -67.192 tors. eta vs tors. theta energy: -140.477 Dist. restrs. and SS energy: 43.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1404.470103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.470103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.584991 (E_RNA) where: Base-Base interactions energy: -1002.961 where: short stacking energy: -424.252 Base-Backbone interact. energy: -1.454 local terms energy: -446.169936 where: bonds (distance) C4'-P energy: -72.397 bonds (distance) P-C4' energy: -90.293 flat angles C4'-P-C4' energy: -100.028 flat angles P-C4'-P energy: -59.192 tors. eta vs tors. theta energy: -124.260 Dist. restrs. and SS energy: 46.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1376.103350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.103350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.126226 (E_RNA) where: Base-Base interactions energy: -965.005 where: short stacking energy: -411.014 Base-Backbone interact. energy: -1.196 local terms energy: -452.925457 where: bonds (distance) C4'-P energy: -80.988 bonds (distance) P-C4' energy: -85.424 flat angles C4'-P-C4' energy: -91.076 flat angles P-C4'-P energy: -63.990 tors. eta vs tors. theta energy: -131.447 Dist. restrs. and SS energy: 43.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1344.693628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.693628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.857279 (E_RNA) where: Base-Base interactions energy: -935.261 where: short stacking energy: -412.394 Base-Backbone interact. energy: -0.888 local terms energy: -456.707885 where: bonds (distance) C4'-P energy: -79.992 bonds (distance) P-C4' energy: -84.800 flat angles C4'-P-C4' energy: -97.739 flat angles P-C4'-P energy: -59.245 tors. eta vs tors. theta energy: -134.932 Dist. restrs. and SS energy: 48.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1313.826277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.826277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.455496 (E_RNA) where: Base-Base interactions energy: -917.281 where: short stacking energy: -390.219 Base-Backbone interact. energy: 2.044 local terms energy: -444.218497 where: bonds (distance) C4'-P energy: -73.814 bonds (distance) P-C4' energy: -95.984 flat angles C4'-P-C4' energy: -98.168 flat angles P-C4'-P energy: -60.748 tors. eta vs tors. theta energy: -115.505 Dist. restrs. and SS energy: 45.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1228.136914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.136914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.012050 (E_RNA) where: Base-Base interactions energy: -856.678 where: short stacking energy: -361.517 Base-Backbone interact. energy: -0.470 local terms energy: -416.864320 where: bonds (distance) C4'-P energy: -84.320 bonds (distance) P-C4' energy: -81.366 flat angles C4'-P-C4' energy: -88.180 flat angles P-C4'-P energy: -55.629 tors. eta vs tors. theta energy: -107.369 Dist. restrs. and SS energy: 45.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1253.873710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.873710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.564200 (E_RNA) where: Base-Base interactions energy: -897.895 where: short stacking energy: -365.996 Base-Backbone interact. energy: -2.158 local terms energy: -397.511010 where: bonds (distance) C4'-P energy: -79.640 bonds (distance) P-C4' energy: -76.321 flat angles C4'-P-C4' energy: -83.221 flat angles P-C4'-P energy: -44.990 tors. eta vs tors. theta energy: -113.340 Dist. restrs. and SS energy: 43.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1157.082729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.082729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.491089 (E_RNA) where: Base-Base interactions energy: -835.327 where: short stacking energy: -347.279 Base-Backbone interact. energy: -1.575 local terms energy: -368.589244 where: bonds (distance) C4'-P energy: -58.022 bonds (distance) P-C4' energy: -78.238 flat angles C4'-P-C4' energy: -83.793 flat angles P-C4'-P energy: -49.648 tors. eta vs tors. theta energy: -98.888 Dist. restrs. and SS energy: 48.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -928.886923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.886923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.707050 (E_RNA) where: Base-Base interactions energy: -658.758 where: short stacking energy: -276.146 Base-Backbone interact. energy: 2.370 local terms energy: -338.319633 where: bonds (distance) C4'-P energy: -72.877 bonds (distance) P-C4' energy: -78.276 flat angles C4'-P-C4' energy: -71.161 flat angles P-C4'-P energy: -44.165 tors. eta vs tors. theta energy: -71.841 Dist. restrs. and SS energy: 65.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1537.352558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.352558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.455690 (E_RNA) where: Base-Base interactions energy: -1081.065 where: short stacking energy: -463.404 Base-Backbone interact. energy: 1.037 local terms energy: -501.427907 where: bonds (distance) C4'-P energy: -94.350 bonds (distance) P-C4' energy: -88.927 flat angles C4'-P-C4' energy: -105.528 flat angles P-C4'-P energy: -69.886 tors. eta vs tors. theta energy: -142.736 Dist. restrs. and SS energy: 44.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1443.183208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.183208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.270758 (E_RNA) where: Base-Base interactions energy: -995.297 where: short stacking energy: -431.138 Base-Backbone interact. energy: -2.301 local terms energy: -492.673109 where: bonds (distance) C4'-P energy: -94.310 bonds (distance) P-C4' energy: -94.169 flat angles C4'-P-C4' energy: -108.917 flat angles P-C4'-P energy: -69.710 tors. eta vs tors. theta energy: -125.568 Dist. restrs. and SS energy: 47.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1432.771195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.771195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.304986 (E_RNA) where: Base-Base interactions energy: -983.592 where: short stacking energy: -429.269 Base-Backbone interact. energy: -3.304 local terms energy: -491.408678 where: bonds (distance) C4'-P energy: -78.340 bonds (distance) P-C4' energy: -93.980 flat angles C4'-P-C4' energy: -106.858 flat angles P-C4'-P energy: -67.739 tors. eta vs tors. theta energy: -144.492 Dist. restrs. and SS energy: 45.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1368.563816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.563816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.093871 (E_RNA) where: Base-Base interactions energy: -959.934 where: short stacking energy: -421.046 Base-Backbone interact. energy: 0.099 local terms energy: -451.258429 where: bonds (distance) C4'-P energy: -89.775 bonds (distance) P-C4' energy: -80.377 flat angles C4'-P-C4' energy: -92.433 flat angles P-C4'-P energy: -64.970 tors. eta vs tors. theta energy: -123.704 Dist. restrs. and SS energy: 42.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1385.467506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.467506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.926837 (E_RNA) where: Base-Base interactions energy: -984.809 where: short stacking energy: -416.605 Base-Backbone interact. energy: -0.656 local terms energy: -443.461494 where: bonds (distance) C4'-P energy: -78.013 bonds (distance) P-C4' energy: -67.102 flat angles C4'-P-C4' energy: -99.284 flat angles P-C4'-P energy: -59.502 tors. eta vs tors. theta energy: -139.560 Dist. restrs. and SS energy: 43.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1303.867847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.867847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.983193 (E_RNA) where: Base-Base interactions energy: -930.438 where: short stacking energy: -371.455 Base-Backbone interact. energy: 0.152 local terms energy: -417.696837 where: bonds (distance) C4'-P energy: -74.533 bonds (distance) P-C4' energy: -72.387 flat angles C4'-P-C4' energy: -91.257 flat angles P-C4'-P energy: -63.609 tors. eta vs tors. theta energy: -115.911 Dist. restrs. and SS energy: 44.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1258.136543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.136543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.568825 (E_RNA) where: Base-Base interactions energy: -865.502 where: short stacking energy: -363.566 Base-Backbone interact. energy: 1.303 local terms energy: -434.370060 where: bonds (distance) C4'-P energy: -80.892 bonds (distance) P-C4' energy: -87.810 flat angles C4'-P-C4' energy: -81.877 flat angles P-C4'-P energy: -70.681 tors. eta vs tors. theta energy: -113.110 Dist. restrs. and SS energy: 40.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1228.309705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.309705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.285811 (E_RNA) where: Base-Base interactions energy: -861.652 where: short stacking energy: -348.728 Base-Backbone interact. energy: -1.237 local terms energy: -415.396845 where: bonds (distance) C4'-P energy: -71.791 bonds (distance) P-C4' energy: -82.795 flat angles C4'-P-C4' energy: -90.022 flat angles P-C4'-P energy: -59.717 tors. eta vs tors. theta energy: -111.071 Dist. restrs. and SS energy: 49.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1184.069156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.069156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.504798 (E_RNA) where: Base-Base interactions energy: -848.350 where: short stacking energy: -359.708 Base-Backbone interact. energy: -3.005 local terms energy: -374.149058 where: bonds (distance) C4'-P energy: -57.216 bonds (distance) P-C4' energy: -81.795 flat angles C4'-P-C4' energy: -94.580 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -104.277 Dist. restrs. and SS energy: 41.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -926.974752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.974752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.072681 (E_RNA) where: Base-Base interactions energy: -647.829 where: short stacking energy: -250.407 Base-Backbone interact. energy: 1.002 local terms energy: -333.245501 where: bonds (distance) C4'-P energy: -74.766 bonds (distance) P-C4' energy: -73.655 flat angles C4'-P-C4' energy: -65.749 flat angles P-C4'-P energy: -53.808 tors. eta vs tors. theta energy: -65.268 Dist. restrs. and SS energy: 53.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1543.031072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.031072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.857727 (E_RNA) where: Base-Base interactions energy: -1080.292 where: short stacking energy: -450.867 Base-Backbone interact. energy: -0.549 local terms energy: -505.016731 where: bonds (distance) C4'-P energy: -90.559 bonds (distance) P-C4' energy: -99.720 flat angles C4'-P-C4' energy: -112.706 flat angles P-C4'-P energy: -62.987 tors. eta vs tors. theta energy: -139.045 Dist. restrs. and SS energy: 42.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1454.078908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.078908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.322231 (E_RNA) where: Base-Base interactions energy: -1031.270 where: short stacking energy: -427.460 Base-Backbone interact. energy: -0.032 local terms energy: -468.020903 where: bonds (distance) C4'-P energy: -86.625 bonds (distance) P-C4' energy: -86.871 flat angles C4'-P-C4' energy: -99.888 flat angles P-C4'-P energy: -68.105 tors. eta vs tors. theta energy: -126.531 Dist. restrs. and SS energy: 45.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1415.200087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.200087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.857943 (E_RNA) where: Base-Base interactions energy: -977.138 where: short stacking energy: -429.941 Base-Backbone interact. energy: -1.315 local terms energy: -482.404783 where: bonds (distance) C4'-P energy: -94.841 bonds (distance) P-C4' energy: -90.552 flat angles C4'-P-C4' energy: -98.172 flat angles P-C4'-P energy: -72.756 tors. eta vs tors. theta energy: -126.084 Dist. restrs. and SS energy: 45.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1388.330568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.330568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.661505 (E_RNA) where: Base-Base interactions energy: -964.370 where: short stacking energy: -409.775 Base-Backbone interact. energy: -1.499 local terms energy: -464.792550 where: bonds (distance) C4'-P energy: -82.679 bonds (distance) P-C4' energy: -88.588 flat angles C4'-P-C4' energy: -103.749 flat angles P-C4'-P energy: -59.934 tors. eta vs tors. theta energy: -129.843 Dist. restrs. and SS energy: 42.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1356.037170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.037170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.801832 (E_RNA) where: Base-Base interactions energy: -961.527 where: short stacking energy: -402.966 Base-Backbone interact. energy: -0.652 local terms energy: -442.623114 where: bonds (distance) C4'-P energy: -95.282 bonds (distance) P-C4' energy: -67.081 flat angles C4'-P-C4' energy: -99.755 flat angles P-C4'-P energy: -54.354 tors. eta vs tors. theta energy: -126.151 Dist. restrs. and SS energy: 48.765 (S_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: 260 Temperature: 1.150000 Total energy: -1306.571321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.571321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.204153 (E_RNA) where: Base-Base interactions energy: -912.768 where: short stacking energy: -376.249 Base-Backbone interact. energy: -0.142 local terms energy: -440.293857 where: bonds (distance) C4'-P energy: -83.151 bonds (distance) P-C4' energy: -90.545 flat angles C4'-P-C4' energy: -84.656 flat angles P-C4'-P energy: -64.632 tors. eta vs tors. theta energy: -117.309 Dist. restrs. and SS energy: 46.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1230.752448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.752448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.950571 (E_RNA) where: Base-Base interactions energy: -858.778 where: short stacking energy: -350.254 Base-Backbone interact. energy: -1.389 local terms energy: -411.783912 where: bonds (distance) C4'-P energy: -80.772 bonds (distance) P-C4' energy: -73.707 flat angles C4'-P-C4' energy: -90.499 flat angles P-C4'-P energy: -62.859 tors. eta vs tors. theta energy: -103.946 Dist. restrs. and SS energy: 41.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1239.175850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.175850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.787775 (E_RNA) where: Base-Base interactions energy: -897.001 where: short stacking energy: -373.534 Base-Backbone interact. energy: -1.214 local terms energy: -387.572087 where: bonds (distance) C4'-P energy: -70.578 bonds (distance) P-C4' energy: -73.490 flat angles C4'-P-C4' energy: -89.120 flat angles P-C4'-P energy: -51.119 tors. eta vs tors. theta energy: -103.265 Dist. restrs. and SS energy: 46.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1107.702281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.702281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.369988 (E_RNA) where: Base-Base interactions energy: -806.337 where: short stacking energy: -337.192 Base-Backbone interact. energy: -2.304 local terms energy: -344.729538 where: bonds (distance) C4'-P energy: -51.772 bonds (distance) P-C4' energy: -60.737 flat angles C4'-P-C4' energy: -84.527 flat angles P-C4'-P energy: -46.956 tors. eta vs tors. theta energy: -100.738 Dist. restrs. and SS energy: 45.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -890.603866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.603866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.966583 (E_RNA) where: Base-Base interactions energy: -627.431 where: short stacking energy: -277.290 Base-Backbone interact. energy: -3.082 local terms energy: -317.454300 where: bonds (distance) C4'-P energy: -56.157 bonds (distance) P-C4' energy: -55.139 flat angles C4'-P-C4' energy: -81.446 flat angles P-C4'-P energy: -54.625 tors. eta vs tors. theta energy: -70.087 Dist. restrs. and SS energy: 57.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1550.612205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.612205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.709198 (E_RNA) where: Base-Base interactions energy: -1093.846 where: short stacking energy: -467.906 Base-Backbone interact. energy: -0.842 local terms energy: -500.021325 where: bonds (distance) C4'-P energy: -83.757 bonds (distance) P-C4' energy: -103.003 flat angles C4'-P-C4' energy: -102.357 flat angles P-C4'-P energy: -69.647 tors. eta vs tors. theta energy: -141.258 Dist. restrs. and SS energy: 44.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1475.543091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.543091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.009312 (E_RNA) where: Base-Base interactions energy: -1031.997 where: short stacking energy: -430.122 Base-Backbone interact. energy: -0.786 local terms energy: -489.226755 where: bonds (distance) C4'-P energy: -80.672 bonds (distance) P-C4' energy: -96.762 flat angles C4'-P-C4' energy: -100.390 flat angles P-C4'-P energy: -68.473 tors. eta vs tors. theta energy: -142.930 Dist. restrs. and SS energy: 46.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1379.442875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.442875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.904068 (E_RNA) where: Base-Base interactions energy: -969.078 where: short stacking energy: -401.623 Base-Backbone interact. energy: -2.426 local terms energy: -448.400428 where: bonds (distance) C4'-P energy: -76.232 bonds (distance) P-C4' energy: -92.709 flat angles C4'-P-C4' energy: -91.909 flat angles P-C4'-P energy: -61.523 tors. eta vs tors. theta energy: -126.028 Dist. restrs. and SS energy: 40.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1388.056087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.056087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.995498 (E_RNA) where: Base-Base interactions energy: -979.653 where: short stacking energy: -414.150 Base-Backbone interact. energy: -1.415 local terms energy: -455.927613 where: bonds (distance) C4'-P energy: -90.046 bonds (distance) P-C4' energy: -76.115 flat angles C4'-P-C4' energy: -92.631 flat angles P-C4'-P energy: -73.669 tors. eta vs tors. theta energy: -123.466 Dist. restrs. and SS energy: 48.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1348.484037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.484037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.349899 (E_RNA) where: Base-Base interactions energy: -963.998 where: short stacking energy: -410.873 Base-Backbone interact. energy: -1.787 local terms energy: -427.564504 where: bonds (distance) C4'-P energy: -79.129 bonds (distance) P-C4' energy: -86.437 flat angles C4'-P-C4' energy: -90.755 flat angles P-C4'-P energy: -53.152 tors. eta vs tors. theta energy: -118.091 Dist. restrs. and SS energy: 44.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1301.064882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.064882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.114622 (E_RNA) where: Base-Base interactions energy: -914.113 where: short stacking energy: -376.928 Base-Backbone interact. energy: 8.078 local terms energy: -435.079749 where: bonds (distance) C4'-P energy: -77.426 bonds (distance) P-C4' energy: -91.649 flat angles C4'-P-C4' energy: -96.264 flat angles P-C4'-P energy: -52.925 tors. eta vs tors. theta energy: -116.817 Dist. restrs. and SS energy: 40.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1259.231134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.231134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.043236 (E_RNA) where: Base-Base interactions energy: -887.850 where: short stacking energy: -362.847 Base-Backbone interact. energy: -2.652 local terms energy: -411.541291 where: bonds (distance) C4'-P energy: -69.104 bonds (distance) P-C4' energy: -79.641 flat angles C4'-P-C4' energy: -90.321 flat angles P-C4'-P energy: -51.846 tors. eta vs tors. theta energy: -120.629 Dist. restrs. and SS energy: 42.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1244.381799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.381799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.934733 (E_RNA) where: Base-Base interactions energy: -873.347 where: short stacking energy: -367.624 Base-Backbone interact. energy: 0.478 local terms energy: -413.065661 where: bonds (distance) C4'-P energy: -70.371 bonds (distance) P-C4' energy: -57.992 flat angles C4'-P-C4' energy: -94.758 flat angles P-C4'-P energy: -66.024 tors. eta vs tors. theta energy: -123.921 Dist. restrs. and SS energy: 41.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1096.371300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.371300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.816256 (E_RNA) where: Base-Base interactions energy: -770.859 where: short stacking energy: -314.854 Base-Backbone interact. energy: -2.558 local terms energy: -362.398761 where: bonds (distance) C4'-P energy: -88.050 bonds (distance) P-C4' energy: -78.062 flat angles C4'-P-C4' energy: -71.327 flat angles P-C4'-P energy: -46.126 tors. eta vs tors. theta energy: -78.833 Dist. restrs. and SS energy: 39.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -873.597529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.597529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.728486 (E_RNA) where: Base-Base interactions energy: -618.627 where: short stacking energy: -242.530 Base-Backbone interact. energy: -3.229 local terms energy: -317.872313 where: bonds (distance) C4'-P energy: -57.760 bonds (distance) P-C4' energy: -70.225 flat angles C4'-P-C4' energy: -86.501 flat angles P-C4'-P energy: -45.792 tors. eta vs tors. theta energy: -57.595 Dist. restrs. and SS energy: 66.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1545.495081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.495081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.903523 (E_RNA) where: Base-Base interactions energy: -1087.460 where: short stacking energy: -467.404 Base-Backbone interact. energy: 5.024 local terms energy: -508.467540 where: bonds (distance) C4'-P energy: -93.711 bonds (distance) P-C4' energy: -92.874 flat angles C4'-P-C4' energy: -102.046 flat angles P-C4'-P energy: -68.971 tors. eta vs tors. theta energy: -150.866 Dist. restrs. and SS energy: 45.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1462.452206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.452206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.737151 (E_RNA) where: Base-Base interactions energy: -1015.918 where: short stacking energy: -435.561 Base-Backbone interact. energy: -0.183 local terms energy: -494.636137 where: bonds (distance) C4'-P energy: -91.811 bonds (distance) P-C4' energy: -94.160 flat angles C4'-P-C4' energy: -96.757 flat angles P-C4'-P energy: -74.745 tors. eta vs tors. theta energy: -137.163 Dist. restrs. and SS energy: 48.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1398.436924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.436924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.542825 (E_RNA) where: Base-Base interactions energy: -985.776 where: short stacking energy: -423.257 Base-Backbone interact. energy: -1.291 local terms energy: -454.475836 where: bonds (distance) C4'-P energy: -87.707 bonds (distance) P-C4' energy: -84.409 flat angles C4'-P-C4' energy: -92.476 flat angles P-C4'-P energy: -65.028 tors. eta vs tors. theta energy: -124.856 Dist. restrs. and SS energy: 43.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1382.910528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.910528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.829321 (E_RNA) where: Base-Base interactions energy: -972.345 where: short stacking energy: -426.419 Base-Backbone interact. energy: -1.533 local terms energy: -452.951671 where: bonds (distance) C4'-P energy: -80.066 bonds (distance) P-C4' energy: -91.237 flat angles C4'-P-C4' energy: -96.649 flat angles P-C4'-P energy: -57.811 tors. eta vs tors. theta energy: -127.189 Dist. restrs. and SS energy: 43.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1337.406415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.406415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.626908 (E_RNA) where: Base-Base interactions energy: -938.955 where: short stacking energy: -386.790 Base-Backbone interact. energy: 0.796 local terms energy: -448.468687 where: bonds (distance) C4'-P energy: -81.437 bonds (distance) P-C4' energy: -73.798 flat angles C4'-P-C4' energy: -89.948 flat angles P-C4'-P energy: -76.904 tors. eta vs tors. theta energy: -126.382 Dist. restrs. and SS energy: 49.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1345.465129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.465129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.431341 (E_RNA) where: Base-Base interactions energy: -941.273 where: short stacking energy: -417.418 Base-Backbone interact. energy: -0.752 local terms energy: -447.406584 where: bonds (distance) C4'-P energy: -73.669 bonds (distance) P-C4' energy: -74.028 flat angles C4'-P-C4' energy: -90.689 flat angles P-C4'-P energy: -70.451 tors. eta vs tors. theta energy: -138.570 Dist. restrs. and SS energy: 43.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1271.889669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.889669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.386676 (E_RNA) where: Base-Base interactions energy: -902.931 where: short stacking energy: -395.017 Base-Backbone interact. energy: -0.620 local terms energy: -412.835953 where: bonds (distance) C4'-P energy: -66.880 bonds (distance) P-C4' energy: -83.603 flat angles C4'-P-C4' energy: -93.812 flat angles P-C4'-P energy: -58.880 tors. eta vs tors. theta energy: -109.661 Dist. restrs. and SS energy: 44.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1249.010191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.010191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.849149 (E_RNA) where: Base-Base interactions energy: -865.583 where: short stacking energy: -348.598 Base-Backbone interact. energy: 4.748 local terms energy: -435.014252 where: bonds (distance) C4'-P energy: -70.462 bonds (distance) P-C4' energy: -94.559 flat angles C4'-P-C4' energy: -104.456 flat angles P-C4'-P energy: -56.561 tors. eta vs tors. theta energy: -108.976 Dist. restrs. and SS energy: 46.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1124.669946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.669946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.394107 (E_RNA) where: Base-Base interactions energy: -796.748 where: short stacking energy: -329.518 Base-Backbone interact. energy: 2.804 local terms energy: -373.449623 where: bonds (distance) C4'-P energy: -58.988 bonds (distance) P-C4' energy: -69.552 flat angles C4'-P-C4' energy: -87.846 flat angles P-C4'-P energy: -64.836 tors. eta vs tors. theta energy: -92.227 Dist. restrs. and SS energy: 42.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -963.563152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.563152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.766743 (E_RNA) where: Base-Base interactions energy: -681.488 where: short stacking energy: -282.041 Base-Backbone interact. energy: -1.063 local terms energy: -331.216048 where: bonds (distance) C4'-P energy: -86.766 bonds (distance) P-C4' energy: -65.855 flat angles C4'-P-C4' energy: -74.909 flat angles P-C4'-P energy: -44.427 tors. eta vs tors. theta energy: -59.260 Dist. restrs. and SS energy: 50.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1552.322459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.322459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.551182 (E_RNA) where: Base-Base interactions energy: -1089.024 where: short stacking energy: -460.813 Base-Backbone interact. energy: -0.133 local terms energy: -508.394005 where: bonds (distance) C4'-P energy: -101.233 bonds (distance) P-C4' energy: -90.395 flat angles C4'-P-C4' energy: -100.117 flat angles P-C4'-P energy: -72.379 tors. eta vs tors. theta energy: -144.270 Dist. restrs. and SS energy: 45.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1459.793521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.793521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.420065 (E_RNA) where: Base-Base interactions energy: -1010.728 where: short stacking energy: -433.944 Base-Backbone interact. energy: -3.163 local terms energy: -490.528777 where: bonds (distance) C4'-P energy: -90.910 bonds (distance) P-C4' energy: -92.806 flat angles C4'-P-C4' energy: -102.867 flat angles P-C4'-P energy: -66.240 tors. eta vs tors. theta energy: -137.706 Dist. restrs. and SS energy: 44.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1410.901773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.901773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.753486 (E_RNA) where: Base-Base interactions energy: -993.159 where: short stacking energy: -431.628 Base-Backbone interact. energy: -2.390 local terms energy: -458.204179 where: bonds (distance) C4'-P energy: -84.536 bonds (distance) P-C4' energy: -81.721 flat angles C4'-P-C4' energy: -100.432 flat angles P-C4'-P energy: -66.927 tors. eta vs tors. theta energy: -124.588 Dist. restrs. and SS energy: 42.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1374.150826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.150826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.217659 (E_RNA) where: Base-Base interactions energy: -963.553 where: short stacking energy: -402.326 Base-Backbone interact. energy: -0.848 local terms energy: -454.816645 where: bonds (distance) C4'-P energy: -78.336 bonds (distance) P-C4' energy: -84.322 flat angles C4'-P-C4' energy: -91.930 flat angles P-C4'-P energy: -73.699 tors. eta vs tors. theta energy: -126.530 Dist. restrs. and SS energy: 45.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1349.288748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.288748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.915175 (E_RNA) where: Base-Base interactions energy: -933.960 where: short stacking energy: -409.438 Base-Backbone interact. energy: -0.819 local terms energy: -457.136445 where: bonds (distance) C4'-P energy: -86.471 bonds (distance) P-C4' energy: -77.071 flat angles C4'-P-C4' energy: -94.066 flat angles P-C4'-P energy: -67.516 tors. eta vs tors. theta energy: -132.013 Dist. restrs. and SS energy: 42.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1314.977232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.977232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.879226 (E_RNA) where: Base-Base interactions energy: -926.969 where: short stacking energy: -391.280 Base-Backbone interact. energy: 2.699 local terms energy: -436.609991 where: bonds (distance) C4'-P energy: -90.100 bonds (distance) P-C4' energy: -77.887 flat angles C4'-P-C4' energy: -97.586 flat angles P-C4'-P energy: -52.755 tors. eta vs tors. theta energy: -118.282 Dist. restrs. and SS energy: 45.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1281.974564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.974564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.410998 (E_RNA) where: Base-Base interactions energy: -919.639 where: short stacking energy: -375.886 Base-Backbone interact. energy: -2.023 local terms energy: -408.748459 where: bonds (distance) C4'-P energy: -77.214 bonds (distance) P-C4' energy: -69.422 flat angles C4'-P-C4' energy: -90.587 flat angles P-C4'-P energy: -61.987 tors. eta vs tors. theta energy: -109.538 Dist. restrs. and SS energy: 48.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1235.542143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.542143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.119242 (E_RNA) where: Base-Base interactions energy: -880.090 where: short stacking energy: -367.444 Base-Backbone interact. energy: -0.980 local terms energy: -400.049567 where: bonds (distance) C4'-P energy: -48.076 bonds (distance) P-C4' energy: -91.524 flat angles C4'-P-C4' energy: -74.102 flat angles P-C4'-P energy: -63.348 tors. eta vs tors. theta energy: -123.001 Dist. restrs. and SS energy: 45.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1138.842768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.842768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.819815 (E_RNA) where: Base-Base interactions energy: -802.088 where: short stacking energy: -342.292 Base-Backbone interact. energy: -2.355 local terms energy: -382.376834 where: bonds (distance) C4'-P energy: -82.286 bonds (distance) P-C4' energy: -73.640 flat angles C4'-P-C4' energy: -81.421 flat angles P-C4'-P energy: -53.872 tors. eta vs tors. theta energy: -91.158 Dist. restrs. and SS energy: 47.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -926.247595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.247595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.298765 (E_RNA) where: Base-Base interactions energy: -676.539 where: short stacking energy: -286.789 Base-Backbone interact. energy: 6.822 local terms energy: -321.582104 where: bonds (distance) C4'-P energy: -68.555 bonds (distance) P-C4' energy: -73.662 flat angles C4'-P-C4' energy: -63.024 flat angles P-C4'-P energy: -37.034 tors. eta vs tors. theta energy: -79.307 Dist. restrs. and SS energy: 65.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1541.949770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.949770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.180033 (E_RNA) where: Base-Base interactions energy: -1082.045 where: short stacking energy: -472.918 Base-Backbone interact. energy: -2.629 local terms energy: -504.506293 where: bonds (distance) C4'-P energy: -87.725 bonds (distance) P-C4' energy: -96.580 flat angles C4'-P-C4' energy: -104.487 flat angles P-C4'-P energy: -74.210 tors. eta vs tors. theta energy: -141.505 Dist. restrs. and SS energy: 47.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1455.848274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.848274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.652832 (E_RNA) where: Base-Base interactions energy: -1002.549 where: short stacking energy: -430.726 Base-Backbone interact. energy: -2.059 local terms energy: -489.045296 where: bonds (distance) C4'-P energy: -87.745 bonds (distance) P-C4' energy: -94.973 flat angles C4'-P-C4' energy: -98.623 flat angles P-C4'-P energy: -73.946 tors. eta vs tors. theta energy: -133.758 Dist. restrs. and SS energy: 37.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1428.069902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.069902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.920469 (E_RNA) where: Base-Base interactions energy: -1012.635 where: short stacking energy: -426.189 Base-Backbone interact. energy: -0.281 local terms energy: -463.004979 where: bonds (distance) C4'-P energy: -82.925 bonds (distance) P-C4' energy: -90.120 flat angles C4'-P-C4' energy: -85.946 flat angles P-C4'-P energy: -68.985 tors. eta vs tors. theta energy: -135.029 Dist. restrs. and SS energy: 47.851 (S_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: 264 Temperature: 1.050000 Total energy: -1386.987398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.987398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.804530 (E_RNA) where: Base-Base interactions energy: -966.374 where: short stacking energy: -395.385 Base-Backbone interact. energy: -1.756 local terms energy: -458.674938 where: bonds (distance) C4'-P energy: -84.329 bonds (distance) P-C4' energy: -90.536 flat angles C4'-P-C4' energy: -102.431 flat angles P-C4'-P energy: -59.692 tors. eta vs tors. theta energy: -121.687 Dist. restrs. and SS energy: 39.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1349.326175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.326175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.039733 (E_RNA) where: Base-Base interactions energy: -948.192 where: short stacking energy: -412.353 Base-Backbone interact. energy: -3.433 local terms energy: -436.414594 where: bonds (distance) C4'-P energy: -75.191 bonds (distance) P-C4' energy: -85.862 flat angles C4'-P-C4' energy: -85.014 flat angles P-C4'-P energy: -62.841 tors. eta vs tors. theta energy: -127.506 Dist. restrs. and SS energy: 38.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1309.919956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.919956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.353691 (E_RNA) where: Base-Base interactions energy: -902.786 where: short stacking energy: -385.965 Base-Backbone interact. energy: -1.000 local terms energy: -450.567083 where: bonds (distance) C4'-P energy: -92.759 bonds (distance) P-C4' energy: -87.999 flat angles C4'-P-C4' energy: -86.315 flat angles P-C4'-P energy: -54.573 tors. eta vs tors. theta energy: -128.920 Dist. restrs. and SS energy: 44.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1306.253911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.253911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.466217 (E_RNA) where: Base-Base interactions energy: -922.549 where: short stacking energy: -370.282 Base-Backbone interact. energy: 3.182 local terms energy: -427.099293 where: bonds (distance) C4'-P energy: -75.796 bonds (distance) P-C4' energy: -84.503 flat angles C4'-P-C4' energy: -92.113 flat angles P-C4'-P energy: -59.922 tors. eta vs tors. theta energy: -114.765 Dist. restrs. and SS energy: 40.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1258.239924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.239924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.311638 (E_RNA) where: Base-Base interactions energy: -903.873 where: short stacking energy: -371.351 Base-Backbone interact. energy: -1.908 local terms energy: -397.530947 where: bonds (distance) C4'-P energy: -83.515 bonds (distance) P-C4' energy: -64.809 flat angles C4'-P-C4' energy: -88.271 flat angles P-C4'-P energy: -50.622 tors. eta vs tors. theta energy: -110.315 Dist. restrs. and SS energy: 45.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1159.864755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.864755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.016087 (E_RNA) where: Base-Base interactions energy: -818.443 where: short stacking energy: -341.695 Base-Backbone interact. energy: -0.387 local terms energy: -383.186548 where: bonds (distance) C4'-P energy: -64.515 bonds (distance) P-C4' energy: -70.244 flat angles C4'-P-C4' energy: -88.856 flat angles P-C4'-P energy: -58.046 tors. eta vs tors. theta energy: -101.525 Dist. restrs. and SS energy: 42.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -929.387619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.387619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.324709 (E_RNA) where: Base-Base interactions energy: -668.342 where: short stacking energy: -279.973 Base-Backbone interact. energy: -1.411 local terms energy: -312.571805 where: bonds (distance) C4'-P energy: -51.342 bonds (distance) P-C4' energy: -71.495 flat angles C4'-P-C4' energy: -70.472 flat angles P-C4'-P energy: -45.127 tors. eta vs tors. theta energy: -74.137 Dist. restrs. and SS energy: 52.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1542.941937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.941937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.289476 (E_RNA) where: Base-Base interactions energy: -1081.684 where: short stacking energy: -459.585 Base-Backbone interact. energy: -1.417 local terms energy: -506.188197 where: bonds (distance) C4'-P energy: -90.109 bonds (distance) P-C4' energy: -94.388 flat angles C4'-P-C4' energy: -106.582 flat angles P-C4'-P energy: -74.291 tors. eta vs tors. theta energy: -140.818 Dist. restrs. and SS energy: 46.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1464.157574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.157574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.858351 (E_RNA) where: Base-Base interactions energy: -1008.816 where: short stacking energy: -455.849 Base-Backbone interact. energy: 0.852 local terms energy: -498.893750 where: bonds (distance) C4'-P energy: -94.436 bonds (distance) P-C4' energy: -84.035 flat angles C4'-P-C4' energy: -110.083 flat angles P-C4'-P energy: -67.396 tors. eta vs tors. theta energy: -142.943 Dist. restrs. and SS energy: 42.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1431.032580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.032580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.280247 (E_RNA) where: Base-Base interactions energy: -1000.988 where: short stacking energy: -451.353 Base-Backbone interact. energy: -0.817 local terms energy: -476.475178 where: bonds (distance) C4'-P energy: -86.466 bonds (distance) P-C4' energy: -82.545 flat angles C4'-P-C4' energy: -99.706 flat angles P-C4'-P energy: -74.123 tors. eta vs tors. theta energy: -133.635 Dist. restrs. and SS energy: 47.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1421.328729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.328729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.525129 (E_RNA) where: Base-Base interactions energy: -993.265 where: short stacking energy: -420.594 Base-Backbone interact. energy: -0.773 local terms energy: -468.487107 where: bonds (distance) C4'-P energy: -92.853 bonds (distance) P-C4' energy: -78.683 flat angles C4'-P-C4' energy: -90.960 flat angles P-C4'-P energy: -69.435 tors. eta vs tors. theta energy: -136.556 Dist. restrs. and SS energy: 41.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1317.029971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.029971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.271704 (E_RNA) where: Base-Base interactions energy: -901.540 where: short stacking energy: -384.911 Base-Backbone interact. energy: -0.117 local terms energy: -456.614699 where: bonds (distance) C4'-P energy: -88.349 bonds (distance) P-C4' energy: -84.686 flat angles C4'-P-C4' energy: -101.317 flat angles P-C4'-P energy: -72.690 tors. eta vs tors. theta energy: -109.573 Dist. restrs. and SS energy: 41.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1320.981824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.981824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.656031 (E_RNA) where: Base-Base interactions energy: -934.352 where: short stacking energy: -394.681 Base-Backbone interact. energy: 6.649 local terms energy: -436.952888 where: bonds (distance) C4'-P energy: -77.236 bonds (distance) P-C4' energy: -77.134 flat angles C4'-P-C4' energy: -89.750 flat angles P-C4'-P energy: -67.790 tors. eta vs tors. theta energy: -125.043 Dist. restrs. and SS energy: 43.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1316.399597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.399597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.915190 (E_RNA) where: Base-Base interactions energy: -934.906 where: short stacking energy: -393.442 Base-Backbone interact. energy: -1.786 local terms energy: -423.223249 where: bonds (distance) C4'-P energy: -74.884 bonds (distance) P-C4' energy: -78.177 flat angles C4'-P-C4' energy: -91.058 flat angles P-C4'-P energy: -67.984 tors. eta vs tors. theta energy: -111.120 Dist. restrs. and SS energy: 43.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1237.125405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.125405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.263644 (E_RNA) where: Base-Base interactions energy: -897.194 where: short stacking energy: -374.659 Base-Backbone interact. energy: 1.164 local terms energy: -383.233036 where: bonds (distance) C4'-P energy: -72.813 bonds (distance) P-C4' energy: -80.539 flat angles C4'-P-C4' energy: -65.711 flat angles P-C4'-P energy: -43.885 tors. eta vs tors. theta energy: -120.284 Dist. restrs. and SS energy: 42.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1150.115286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.115286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.996645 (E_RNA) where: Base-Base interactions energy: -837.276 where: short stacking energy: -338.565 Base-Backbone interact. energy: 0.359 local terms energy: -363.079183 where: bonds (distance) C4'-P energy: -75.781 bonds (distance) P-C4' energy: -68.100 flat angles C4'-P-C4' energy: -74.787 flat angles P-C4'-P energy: -56.129 tors. eta vs tors. theta energy: -88.282 Dist. restrs. and SS energy: 49.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -933.081600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.081600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.754403 (E_RNA) where: Base-Base interactions energy: -671.589 where: short stacking energy: -250.093 Base-Backbone interact. energy: -4.280 local terms energy: -310.884684 where: bonds (distance) C4'-P energy: -52.018 bonds (distance) P-C4' energy: -69.268 flat angles C4'-P-C4' energy: -72.849 flat angles P-C4'-P energy: -41.810 tors. eta vs tors. theta energy: -74.939 Dist. restrs. and SS energy: 53.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1540.352199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.352199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.152346 (E_RNA) where: Base-Base interactions energy: -1061.678 where: short stacking energy: -453.939 Base-Backbone interact. energy: -2.858 local terms energy: -521.616301 where: bonds (distance) C4'-P energy: -89.478 bonds (distance) P-C4' energy: -87.511 flat angles C4'-P-C4' energy: -111.137 flat angles P-C4'-P energy: -80.820 tors. eta vs tors. theta energy: -152.670 Dist. restrs. and SS energy: 45.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1479.619191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.619191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.878718 (E_RNA) where: Base-Base interactions energy: -1051.183 where: short stacking energy: -456.189 Base-Backbone interact. energy: 0.459 local terms energy: -475.154926 where: bonds (distance) C4'-P energy: -85.657 bonds (distance) P-C4' energy: -81.076 flat angles C4'-P-C4' energy: -100.123 flat angles P-C4'-P energy: -74.099 tors. eta vs tors. theta energy: -134.201 Dist. restrs. and SS energy: 46.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1431.899956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.899956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.004944 (E_RNA) where: Base-Base interactions energy: -1013.651 where: short stacking energy: -428.739 Base-Backbone interact. energy: -2.316 local terms energy: -459.038153 where: bonds (distance) C4'-P energy: -78.943 bonds (distance) P-C4' energy: -81.418 flat angles C4'-P-C4' energy: -97.027 flat angles P-C4'-P energy: -62.451 tors. eta vs tors. theta energy: -139.200 Dist. restrs. and SS energy: 43.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1370.266439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.266439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.714122 (E_RNA) where: Base-Base interactions energy: -962.014 where: short stacking energy: -410.912 Base-Backbone interact. energy: -1.483 local terms energy: -450.217807 where: bonds (distance) C4'-P energy: -83.724 bonds (distance) P-C4' energy: -80.050 flat angles C4'-P-C4' energy: -98.240 flat angles P-C4'-P energy: -72.656 tors. eta vs tors. theta energy: -115.548 Dist. restrs. and SS energy: 43.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1357.267177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.267177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.233506 (E_RNA) where: Base-Base interactions energy: -961.864 where: short stacking energy: -413.982 Base-Backbone interact. energy: -1.635 local terms energy: -439.734522 where: bonds (distance) C4'-P energy: -86.520 bonds (distance) P-C4' energy: -63.806 flat angles C4'-P-C4' energy: -102.961 flat angles P-C4'-P energy: -66.479 tors. eta vs tors. theta energy: -119.969 Dist. restrs. and SS energy: 45.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1293.419485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.419485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.596046 (E_RNA) where: Base-Base interactions energy: -916.626 where: short stacking energy: -399.681 Base-Backbone interact. energy: -2.873 local terms energy: -418.097301 where: bonds (distance) C4'-P energy: -74.094 bonds (distance) P-C4' energy: -77.552 flat angles C4'-P-C4' energy: -90.987 flat angles P-C4'-P energy: -51.553 tors. eta vs tors. theta energy: -123.912 Dist. restrs. and SS energy: 44.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1309.141869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.141869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.715037 (E_RNA) where: Base-Base interactions energy: -890.841 where: short stacking energy: -390.886 Base-Backbone interact. energy: -1.103 local terms energy: -462.770894 where: bonds (distance) C4'-P energy: -90.327 bonds (distance) P-C4' energy: -84.210 flat angles C4'-P-C4' energy: -96.262 flat angles P-C4'-P energy: -69.474 tors. eta vs tors. theta energy: -122.497 Dist. restrs. and SS energy: 45.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1221.072668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.072668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.960636 (E_RNA) where: Base-Base interactions energy: -881.070 where: short stacking energy: -383.222 Base-Backbone interact. energy: -1.865 local terms energy: -384.025253 where: bonds (distance) C4'-P energy: -73.311 bonds (distance) P-C4' energy: -63.612 flat angles C4'-P-C4' energy: -84.614 flat angles P-C4'-P energy: -47.057 tors. eta vs tors. theta energy: -115.432 Dist. restrs. and SS energy: 45.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1135.989788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.989788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.419285 (E_RNA) where: Base-Base interactions energy: -811.956 where: short stacking energy: -342.666 Base-Backbone interact. energy: 1.263 local terms energy: -370.727039 where: bonds (distance) C4'-P energy: -66.314 bonds (distance) P-C4' energy: -87.533 flat angles C4'-P-C4' energy: -78.453 flat angles P-C4'-P energy: -44.041 tors. eta vs tors. theta energy: -94.386 Dist. restrs. and SS energy: 45.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -954.454785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.454785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.612547 (E_RNA) where: Base-Base interactions energy: -655.715 where: short stacking energy: -270.128 Base-Backbone interact. energy: -2.074 local terms energy: -349.823448 where: bonds (distance) C4'-P energy: -65.915 bonds (distance) P-C4' energy: -77.828 flat angles C4'-P-C4' energy: -81.248 flat angles P-C4'-P energy: -45.275 tors. eta vs tors. theta energy: -79.558 Dist. restrs. and SS energy: 53.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1546.057492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.057492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.004389 (E_RNA) where: Base-Base interactions energy: -1080.753 where: short stacking energy: -473.691 Base-Backbone interact. energy: -0.338 local terms energy: -507.913010 where: bonds (distance) C4'-P energy: -90.293 bonds (distance) P-C4' energy: -90.704 flat angles C4'-P-C4' energy: -106.170 flat angles P-C4'-P energy: -82.076 tors. eta vs tors. theta energy: -138.669 Dist. restrs. and SS energy: 42.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1458.356082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.356082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.710425 (E_RNA) where: Base-Base interactions energy: -1013.524 where: short stacking energy: -430.167 Base-Backbone interact. energy: -2.821 local terms energy: -490.365739 where: bonds (distance) C4'-P energy: -87.016 bonds (distance) P-C4' energy: -98.603 flat angles C4'-P-C4' energy: -98.732 flat angles P-C4'-P energy: -68.283 tors. eta vs tors. theta energy: -137.733 Dist. restrs. and SS energy: 48.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1433.304532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.304532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.318809 (E_RNA) where: Base-Base interactions energy: -1019.296 where: short stacking energy: -452.117 Base-Backbone interact. energy: -1.517 local terms energy: -454.506026 where: bonds (distance) C4'-P energy: -82.637 bonds (distance) P-C4' energy: -79.693 flat angles C4'-P-C4' energy: -97.059 flat angles P-C4'-P energy: -61.479 tors. eta vs tors. theta energy: -133.638 Dist. restrs. and SS energy: 42.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1382.179165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.179165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.649966 (E_RNA) where: Base-Base interactions energy: -975.322 where: short stacking energy: -404.745 Base-Backbone interact. energy: 5.674 local terms energy: -453.001817 where: bonds (distance) C4'-P energy: -85.272 bonds (distance) P-C4' energy: -78.324 flat angles C4'-P-C4' energy: -98.812 flat angles P-C4'-P energy: -72.259 tors. eta vs tors. theta energy: -118.334 Dist. restrs. and SS energy: 40.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1350.560226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.560226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.399115 (E_RNA) where: Base-Base interactions energy: -945.218 where: short stacking energy: -403.476 Base-Backbone interact. energy: -2.302 local terms energy: -449.878400 where: bonds (distance) C4'-P energy: -75.902 bonds (distance) P-C4' energy: -93.511 flat angles C4'-P-C4' energy: -98.118 flat angles P-C4'-P energy: -57.724 tors. eta vs tors. theta energy: -124.623 Dist. restrs. and SS energy: 46.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1280.467650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.467650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.609955 (E_RNA) where: Base-Base interactions energy: -890.063 where: short stacking energy: -388.915 Base-Backbone interact. energy: -1.123 local terms energy: -434.423437 where: bonds (distance) C4'-P energy: -83.490 bonds (distance) P-C4' energy: -73.030 flat angles C4'-P-C4' energy: -97.440 flat angles P-C4'-P energy: -62.647 tors. eta vs tors. theta energy: -117.816 Dist. restrs. and SS energy: 45.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1244.092023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.092023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.945775 (E_RNA) where: Base-Base interactions energy: -895.380 where: short stacking energy: -378.727 Base-Backbone interact. energy: -1.452 local terms energy: -392.114435 where: bonds (distance) C4'-P energy: -74.348 bonds (distance) P-C4' energy: -75.464 flat angles C4'-P-C4' energy: -88.586 flat angles P-C4'-P energy: -51.095 tors. eta vs tors. theta energy: -102.622 Dist. restrs. and SS energy: 44.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1211.338400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.338400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.799042 (E_RNA) where: Base-Base interactions energy: -873.949 where: short stacking energy: -361.880 Base-Backbone interact. energy: -0.286 local terms energy: -378.564123 where: bonds (distance) C4'-P energy: -82.044 bonds (distance) P-C4' energy: -65.473 flat angles C4'-P-C4' energy: -74.024 flat angles P-C4'-P energy: -45.011 tors. eta vs tors. theta energy: -112.012 Dist. restrs. and SS energy: 41.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1102.536740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.536740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.251188 (E_RNA) where: Base-Base interactions energy: -766.522 where: short stacking energy: -318.284 Base-Backbone interact. energy: -1.994 local terms energy: -377.734841 where: bonds (distance) C4'-P energy: -84.382 bonds (distance) P-C4' energy: -62.543 flat angles C4'-P-C4' energy: -79.803 flat angles P-C4'-P energy: -58.245 tors. eta vs tors. theta energy: -92.762 Dist. restrs. and SS energy: 43.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -964.776466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.776466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.638697 (E_RNA) where: Base-Base interactions energy: -689.572 where: short stacking energy: -281.661 Base-Backbone interact. energy: -1.069 local terms energy: -327.998178 where: bonds (distance) C4'-P energy: -67.346 bonds (distance) P-C4' energy: -79.110 flat angles C4'-P-C4' energy: -78.977 flat angles P-C4'-P energy: -39.553 tors. eta vs tors. theta energy: -63.012 Dist. restrs. and SS energy: 53.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1541.044469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.044469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.859544 (E_RNA) where: Base-Base interactions energy: -1078.403 where: short stacking energy: -463.991 Base-Backbone interact. energy: -1.111 local terms energy: -504.346124 where: bonds (distance) C4'-P energy: -97.305 bonds (distance) P-C4' energy: -89.887 flat angles C4'-P-C4' energy: -108.325 flat angles P-C4'-P energy: -66.678 tors. eta vs tors. theta energy: -142.152 Dist. restrs. and SS energy: 42.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1476.840621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.840621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.959823 (E_RNA) where: Base-Base interactions energy: -1038.301 where: short stacking energy: -441.973 Base-Backbone interact. energy: -1.177 local terms energy: -485.481698 where: bonds (distance) C4'-P energy: -78.628 bonds (distance) P-C4' energy: -90.781 flat angles C4'-P-C4' energy: -100.009 flat angles P-C4'-P energy: -73.897 tors. eta vs tors. theta energy: -142.166 Dist. restrs. and SS energy: 48.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1394.649056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.649056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.996145 (E_RNA) where: Base-Base interactions energy: -981.820 where: short stacking energy: -396.332 Base-Backbone interact. energy: -3.827 local terms energy: -450.349103 where: bonds (distance) C4'-P energy: -74.479 bonds (distance) P-C4' energy: -93.675 flat angles C4'-P-C4' energy: -87.929 flat angles P-C4'-P energy: -68.742 tors. eta vs tors. theta energy: -125.524 Dist. restrs. and SS energy: 41.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1399.387132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.387132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.287471 (E_RNA) where: Base-Base interactions energy: -985.855 where: short stacking energy: -419.550 Base-Backbone interact. energy: -1.188 local terms energy: -455.244171 where: bonds (distance) C4'-P energy: -72.682 bonds (distance) P-C4' energy: -97.883 flat angles C4'-P-C4' energy: -98.556 flat angles P-C4'-P energy: -64.329 tors. eta vs tors. theta energy: -121.793 Dist. restrs. and SS energy: 42.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1344.781044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.781044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.183800 (E_RNA) where: Base-Base interactions energy: -948.300 where: short stacking energy: -416.503 Base-Backbone interact. energy: -1.183 local terms energy: -436.700958 where: bonds (distance) C4'-P energy: -71.630 bonds (distance) P-C4' energy: -86.054 flat angles C4'-P-C4' energy: -89.876 flat angles P-C4'-P energy: -61.449 tors. eta vs tors. theta energy: -127.692 Dist. restrs. and SS energy: 41.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1300.228914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.228914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.466368 (E_RNA) where: Base-Base interactions energy: -932.807 where: short stacking energy: -387.911 Base-Backbone interact. energy: -1.253 local terms energy: -416.406615 where: bonds (distance) C4'-P energy: -68.361 bonds (distance) P-C4' energy: -87.563 flat angles C4'-P-C4' energy: -77.629 flat angles P-C4'-P energy: -57.855 tors. eta vs tors. theta energy: -124.998 Dist. restrs. and SS energy: 50.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1252.133942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.133942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.010794 (E_RNA) where: Base-Base interactions energy: -867.942 where: short stacking energy: -357.710 Base-Backbone interact. energy: 0.503 local terms energy: -425.571771 where: bonds (distance) C4'-P energy: -62.825 bonds (distance) P-C4' energy: -77.468 flat angles C4'-P-C4' energy: -96.727 flat angles P-C4'-P energy: -72.297 tors. eta vs tors. theta energy: -116.255 Dist. restrs. and SS energy: 40.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1225.806757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.806757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.884671 (E_RNA) where: Base-Base interactions energy: -879.905 where: short stacking energy: -345.222 Base-Backbone interact. energy: -0.775 local terms energy: -390.204857 where: bonds (distance) C4'-P energy: -68.950 bonds (distance) P-C4' energy: -75.678 flat angles C4'-P-C4' energy: -84.188 flat angles P-C4'-P energy: -42.855 tors. eta vs tors. theta energy: -118.533 Dist. restrs. and SS energy: 45.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1133.336829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.336829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.218170 (E_RNA) where: Base-Base interactions energy: -789.124 where: short stacking energy: -322.482 Base-Backbone interact. energy: -1.398 local terms energy: -388.695365 where: bonds (distance) C4'-P energy: -81.925 bonds (distance) P-C4' energy: -85.055 flat angles C4'-P-C4' energy: -71.248 flat angles P-C4'-P energy: -65.206 tors. eta vs tors. theta energy: -85.260 Dist. restrs. and SS energy: 45.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -939.783105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.783105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.144687 (E_RNA) where: Base-Base interactions energy: -666.502 where: short stacking energy: -268.354 Base-Backbone interact. energy: 1.869 local terms energy: -328.511241 where: bonds (distance) C4'-P energy: -71.020 bonds (distance) P-C4' energy: -61.706 flat angles C4'-P-C4' energy: -70.498 flat angles P-C4'-P energy: -53.543 tors. eta vs tors. theta energy: -71.744 Dist. restrs. and SS energy: 53.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1529.624274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.624274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.352202 (E_RNA) where: Base-Base interactions energy: -1058.669 where: short stacking energy: -461.040 Base-Backbone interact. energy: 0.218 local terms energy: -518.901454 where: bonds (distance) C4'-P energy: -85.632 bonds (distance) P-C4' energy: -103.443 flat angles C4'-P-C4' energy: -109.793 flat angles P-C4'-P energy: -81.047 tors. eta vs tors. theta energy: -138.986 Dist. restrs. and SS energy: 47.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1496.250749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.250749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.735982 (E_RNA) where: Base-Base interactions energy: -1047.867 where: short stacking energy: -439.204 Base-Backbone interact. energy: 0.478 local terms energy: -496.346767 where: bonds (distance) C4'-P energy: -87.513 bonds (distance) P-C4' energy: -93.129 flat angles C4'-P-C4' energy: -95.466 flat angles P-C4'-P energy: -76.219 tors. eta vs tors. theta energy: -144.019 Dist. restrs. and SS energy: 47.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1409.282987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.282987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.121116 (E_RNA) where: Base-Base interactions energy: -996.310 where: short stacking energy: -415.892 Base-Backbone interact. energy: -2.162 local terms energy: -454.649287 where: bonds (distance) C4'-P energy: -87.239 bonds (distance) P-C4' energy: -89.270 flat angles C4'-P-C4' energy: -92.582 flat angles P-C4'-P energy: -66.005 tors. eta vs tors. theta energy: -119.552 Dist. restrs. and SS energy: 43.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1409.028296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.028296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.549379 (E_RNA) where: Base-Base interactions energy: -980.889 where: short stacking energy: -402.934 Base-Backbone interact. energy: -1.786 local terms energy: -467.873991 where: bonds (distance) C4'-P energy: -91.518 bonds (distance) P-C4' energy: -80.892 flat angles C4'-P-C4' energy: -104.127 flat angles P-C4'-P energy: -62.107 tors. eta vs tors. theta energy: -129.230 Dist. restrs. and SS energy: 41.521 (S_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: 269 Temperature: 1.100000 Total energy: -1326.830007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.830007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.417602 (E_RNA) where: Base-Base interactions energy: -938.005 where: short stacking energy: -385.362 Base-Backbone interact. energy: 0.057 local terms energy: -431.469327 where: bonds (distance) C4'-P energy: -80.145 bonds (distance) P-C4' energy: -84.436 flat angles C4'-P-C4' energy: -85.785 flat angles P-C4'-P energy: -60.872 tors. eta vs tors. theta energy: -120.230 Dist. restrs. and SS energy: 42.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1304.355337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.355337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.934195 (E_RNA) where: Base-Base interactions energy: -913.680 where: short stacking energy: -371.494 Base-Backbone interact. energy: -4.943 local terms energy: -431.310779 where: bonds (distance) C4'-P energy: -63.857 bonds (distance) P-C4' energy: -81.198 flat angles C4'-P-C4' energy: -96.047 flat angles P-C4'-P energy: -66.377 tors. eta vs tors. theta energy: -123.831 Dist. restrs. and SS energy: 45.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1256.032566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.032566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.893842 (E_RNA) where: Base-Base interactions energy: -884.157 where: short stacking energy: -370.295 Base-Backbone interact. energy: -2.729 local terms energy: -412.007056 where: bonds (distance) C4'-P energy: -65.063 bonds (distance) P-C4' energy: -75.541 flat angles C4'-P-C4' energy: -99.118 flat angles P-C4'-P energy: -60.922 tors. eta vs tors. theta energy: -111.363 Dist. restrs. and SS energy: 42.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1243.585343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.585343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.195547 (E_RNA) where: Base-Base interactions energy: -899.488 where: short stacking energy: -367.756 Base-Backbone interact. energy: -0.567 local terms energy: -388.140671 where: bonds (distance) C4'-P energy: -75.537 bonds (distance) P-C4' energy: -60.826 flat angles C4'-P-C4' energy: -81.631 flat angles P-C4'-P energy: -54.138 tors. eta vs tors. theta energy: -116.008 Dist. restrs. and SS energy: 44.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1103.612194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.612194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.513328 (E_RNA) where: Base-Base interactions energy: -780.300 where: short stacking energy: -311.827 Base-Backbone interact. energy: -2.492 local terms energy: -370.720594 where: bonds (distance) C4'-P energy: -60.549 bonds (distance) P-C4' energy: -67.961 flat angles C4'-P-C4' energy: -76.633 flat angles P-C4'-P energy: -60.439 tors. eta vs tors. theta energy: -105.139 Dist. restrs. and SS energy: 49.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -943.698057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.698057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.199808 (E_RNA) where: Base-Base interactions energy: -669.082 where: short stacking energy: -279.835 Base-Backbone interact. energy: -0.087 local terms energy: -325.030622 where: bonds (distance) C4'-P energy: -78.230 bonds (distance) P-C4' energy: -60.047 flat angles C4'-P-C4' energy: -65.404 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -84.000 Dist. restrs. and SS energy: 50.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1561.803544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.803544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.548888 (E_RNA) where: Base-Base interactions energy: -1079.406 where: short stacking energy: -465.129 Base-Backbone interact. energy: -0.684 local terms energy: -528.459527 where: bonds (distance) C4'-P energy: -101.166 bonds (distance) P-C4' energy: -89.524 flat angles C4'-P-C4' energy: -107.410 flat angles P-C4'-P energy: -80.621 tors. eta vs tors. theta energy: -149.739 Dist. restrs. and SS energy: 46.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1467.985085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.985085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.329132 (E_RNA) where: Base-Base interactions energy: -1024.968 where: short stacking energy: -447.532 Base-Backbone interact. energy: -3.179 local terms energy: -489.182434 where: bonds (distance) C4'-P energy: -90.564 bonds (distance) P-C4' energy: -86.579 flat angles C4'-P-C4' energy: -101.474 flat angles P-C4'-P energy: -74.569 tors. eta vs tors. theta energy: -135.996 Dist. restrs. and SS energy: 49.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1433.406163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.406163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.279803 (E_RNA) where: Base-Base interactions energy: -985.620 where: short stacking energy: -440.666 Base-Backbone interact. energy: -2.118 local terms energy: -484.541627 where: bonds (distance) C4'-P energy: -82.052 bonds (distance) P-C4' energy: -92.079 flat angles C4'-P-C4' energy: -101.716 flat angles P-C4'-P energy: -70.118 tors. eta vs tors. theta energy: -138.577 Dist. restrs. and SS energy: 38.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1386.841637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.841637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.815438 (E_RNA) where: Base-Base interactions energy: -983.080 where: short stacking energy: -410.978 Base-Backbone interact. energy: 0.174 local terms energy: -444.909504 where: bonds (distance) C4'-P energy: -71.769 bonds (distance) P-C4' energy: -85.884 flat angles C4'-P-C4' energy: -97.614 flat angles P-C4'-P energy: -63.042 tors. eta vs tors. theta energy: -126.600 Dist. restrs. and SS energy: 40.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1330.700019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.700019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.354829 (E_RNA) where: Base-Base interactions energy: -929.450 where: short stacking energy: -409.899 Base-Backbone interact. energy: -2.224 local terms energy: -440.680026 where: bonds (distance) C4'-P energy: -81.725 bonds (distance) P-C4' energy: -75.879 flat angles C4'-P-C4' energy: -97.599 flat angles P-C4'-P energy: -59.929 tors. eta vs tors. theta energy: -125.548 Dist. restrs. and SS energy: 41.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1314.689918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.689918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.976604 (E_RNA) where: Base-Base interactions energy: -931.282 where: short stacking energy: -396.861 Base-Backbone interact. energy: -1.395 local terms energy: -427.299969 where: bonds (distance) C4'-P energy: -72.198 bonds (distance) P-C4' energy: -84.659 flat angles C4'-P-C4' energy: -88.298 flat angles P-C4'-P energy: -59.373 tors. eta vs tors. theta energy: -122.772 Dist. restrs. and SS energy: 45.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1230.513325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.513325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.325924 (E_RNA) where: Base-Base interactions energy: -868.757 where: short stacking energy: -363.469 Base-Backbone interact. energy: -2.241 local terms energy: -404.327737 where: bonds (distance) C4'-P energy: -75.091 bonds (distance) P-C4' energy: -77.985 flat angles C4'-P-C4' energy: -81.326 flat angles P-C4'-P energy: -66.305 tors. eta vs tors. theta energy: -103.621 Dist. restrs. and SS energy: 44.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1268.925039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.925039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.834028 (E_RNA) where: Base-Base interactions energy: -892.561 where: short stacking energy: -361.343 Base-Backbone interact. energy: -2.652 local terms energy: -419.620265 where: bonds (distance) C4'-P energy: -74.568 bonds (distance) P-C4' energy: -82.194 flat angles C4'-P-C4' energy: -84.870 flat angles P-C4'-P energy: -60.001 tors. eta vs tors. theta energy: -117.988 Dist. restrs. and SS energy: 45.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1123.813711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.813711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.084799 (E_RNA) where: Base-Base interactions energy: -799.353 where: short stacking energy: -334.056 Base-Backbone interact. energy: -4.269 local terms energy: -374.463409 where: bonds (distance) C4'-P energy: -71.396 bonds (distance) P-C4' energy: -82.156 flat angles C4'-P-C4' energy: -78.806 flat angles P-C4'-P energy: -44.897 tors. eta vs tors. theta energy: -97.208 Dist. restrs. and SS energy: 54.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -886.325727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.325727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.898555 (E_RNA) where: Base-Base interactions energy: -634.961 where: short stacking energy: -257.741 Base-Backbone interact. energy: 1.193 local terms energy: -308.130795 where: bonds (distance) C4'-P energy: -67.370 bonds (distance) P-C4' energy: -67.436 flat angles C4'-P-C4' energy: -73.225 flat angles P-C4'-P energy: -41.803 tors. eta vs tors. theta energy: -58.297 Dist. restrs. and SS energy: 55.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1528.037868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.037868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.089525 (E_RNA) where: Base-Base interactions energy: -1056.583 where: short stacking energy: -474.565 Base-Backbone interact. energy: -1.519 local terms energy: -517.987165 where: bonds (distance) C4'-P energy: -90.682 bonds (distance) P-C4' energy: -81.801 flat angles C4'-P-C4' energy: -115.358 flat angles P-C4'-P energy: -81.668 tors. eta vs tors. theta energy: -148.478 Dist. restrs. and SS energy: 48.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1449.646297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.646297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.022193 (E_RNA) where: Base-Base interactions energy: -1017.982 where: short stacking energy: -438.865 Base-Backbone interact. energy: -0.195 local terms energy: -473.845673 where: bonds (distance) C4'-P energy: -73.696 bonds (distance) P-C4' energy: -82.662 flat angles C4'-P-C4' energy: -103.586 flat angles P-C4'-P energy: -71.924 tors. eta vs tors. theta energy: -141.977 Dist. restrs. and SS energy: 42.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1423.215532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.215532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.206611 (E_RNA) where: Base-Base interactions energy: -996.555 where: short stacking energy: -429.839 Base-Backbone interact. energy: -0.106 local terms energy: -474.546387 where: bonds (distance) C4'-P energy: -78.915 bonds (distance) P-C4' energy: -85.892 flat angles C4'-P-C4' energy: -101.633 flat angles P-C4'-P energy: -71.633 tors. eta vs tors. theta energy: -136.473 Dist. restrs. and SS energy: 47.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1392.403104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.403104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.025626 (E_RNA) where: Base-Base interactions energy: -984.062 where: short stacking energy: -421.816 Base-Backbone interact. energy: -1.217 local terms energy: -448.746674 where: bonds (distance) C4'-P energy: -80.614 bonds (distance) P-C4' energy: -81.719 flat angles C4'-P-C4' energy: -95.099 flat angles P-C4'-P energy: -69.539 tors. eta vs tors. theta energy: -121.775 Dist. restrs. and SS energy: 41.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1359.548027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.548027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.850503 (E_RNA) where: Base-Base interactions energy: -976.214 where: short stacking energy: -430.605 Base-Backbone interact. energy: -1.786 local terms energy: -429.851013 where: bonds (distance) C4'-P energy: -74.679 bonds (distance) P-C4' energy: -83.624 flat angles C4'-P-C4' energy: -96.344 flat angles P-C4'-P energy: -50.364 tors. eta vs tors. theta energy: -124.839 Dist. restrs. and SS energy: 48.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1319.860798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.860798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.386463 (E_RNA) where: Base-Base interactions energy: -948.401 where: short stacking energy: -394.023 Base-Backbone interact. energy: 0.091 local terms energy: -415.076133 where: bonds (distance) C4'-P energy: -73.147 bonds (distance) P-C4' energy: -76.981 flat angles C4'-P-C4' energy: -79.180 flat angles P-C4'-P energy: -61.868 tors. eta vs tors. theta energy: -123.900 Dist. restrs. and SS energy: 43.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1249.244167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.244167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.140289 (E_RNA) where: Base-Base interactions energy: -869.273 where: short stacking energy: -373.065 Base-Backbone interact. energy: -0.905 local terms energy: -417.961901 where: bonds (distance) C4'-P energy: -68.880 bonds (distance) P-C4' energy: -86.418 flat angles C4'-P-C4' energy: -82.840 flat angles P-C4'-P energy: -60.575 tors. eta vs tors. theta energy: -119.248 Dist. restrs. and SS energy: 38.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1247.339563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.339563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.621257 (E_RNA) where: Base-Base interactions energy: -887.487 where: short stacking energy: -368.509 Base-Backbone interact. energy: -1.084 local terms energy: -404.049739 where: bonds (distance) C4'-P energy: -81.691 bonds (distance) P-C4' energy: -65.956 flat angles C4'-P-C4' energy: -90.824 flat angles P-C4'-P energy: -51.163 tors. eta vs tors. theta energy: -114.417 Dist. restrs. and SS energy: 45.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1062.305147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.305147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.613001 (E_RNA) where: Base-Base interactions energy: -758.481 where: short stacking energy: -313.712 Base-Backbone interact. energy: 1.312 local terms energy: -360.443993 where: bonds (distance) C4'-P energy: -72.699 bonds (distance) P-C4' energy: -64.896 flat angles C4'-P-C4' energy: -81.873 flat angles P-C4'-P energy: -53.024 tors. eta vs tors. theta energy: -87.952 Dist. restrs. and SS energy: 55.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -916.952259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.952259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.230590 (E_RNA) where: Base-Base interactions energy: -661.236 where: short stacking energy: -251.705 Base-Backbone interact. energy: 2.446 local terms energy: -309.440261 where: bonds (distance) C4'-P energy: -74.115 bonds (distance) P-C4' energy: -72.663 flat angles C4'-P-C4' energy: -62.122 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -65.862 Dist. restrs. and SS energy: 51.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1550.580080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.580080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.718418 (E_RNA) where: Base-Base interactions energy: -1079.904 where: short stacking energy: -478.976 Base-Backbone interact. energy: -2.533 local terms energy: -516.281014 where: bonds (distance) C4'-P energy: -90.096 bonds (distance) P-C4' energy: -88.402 flat angles C4'-P-C4' energy: -107.649 flat angles P-C4'-P energy: -79.442 tors. eta vs tors. theta energy: -150.693 Dist. restrs. and SS energy: 48.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1482.895771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.895771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.870316 (E_RNA) where: Base-Base interactions energy: -1033.353 where: short stacking energy: -444.291 Base-Backbone interact. energy: -1.995 local terms energy: -494.521857 where: bonds (distance) C4'-P energy: -93.532 bonds (distance) P-C4' energy: -87.079 flat angles C4'-P-C4' energy: -97.810 flat angles P-C4'-P energy: -79.292 tors. eta vs tors. theta energy: -136.809 Dist. restrs. and SS energy: 46.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1423.022625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.022625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.612270 (E_RNA) where: Base-Base interactions energy: -993.312 where: short stacking energy: -422.764 Base-Backbone interact. energy: -0.984 local terms energy: -470.316348 where: bonds (distance) C4'-P energy: -83.636 bonds (distance) P-C4' energy: -98.214 flat angles C4'-P-C4' energy: -96.180 flat angles P-C4'-P energy: -65.543 tors. eta vs tors. theta energy: -126.743 Dist. restrs. and SS energy: 41.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1424.153641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.153641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.241751 (E_RNA) where: Base-Base interactions energy: -1005.024 where: short stacking energy: -431.985 Base-Backbone interact. energy: 3.902 local terms energy: -464.120217 where: bonds (distance) C4'-P energy: -87.270 bonds (distance) P-C4' energy: -87.234 flat angles C4'-P-C4' energy: -100.834 flat angles P-C4'-P energy: -59.108 tors. eta vs tors. theta energy: -129.675 Dist. restrs. and SS energy: 41.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1342.174299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.174299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.387191 (E_RNA) where: Base-Base interactions energy: -950.967 where: short stacking energy: -405.187 Base-Backbone interact. energy: 0.631 local terms energy: -441.051827 where: bonds (distance) C4'-P energy: -79.650 bonds (distance) P-C4' energy: -88.241 flat angles C4'-P-C4' energy: -94.406 flat angles P-C4'-P energy: -50.320 tors. eta vs tors. theta energy: -128.434 Dist. restrs. and SS energy: 49.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1296.404111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.404111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.401854 (E_RNA) where: Base-Base interactions energy: -927.154 where: short stacking energy: -405.286 Base-Backbone interact. energy: -1.496 local terms energy: -413.751619 where: bonds (distance) C4'-P energy: -57.945 bonds (distance) P-C4' energy: -70.263 flat angles C4'-P-C4' energy: -93.714 flat angles P-C4'-P energy: -68.270 tors. eta vs tors. theta energy: -123.560 Dist. restrs. and SS energy: 45.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1230.538514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.538514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.588198 (E_RNA) where: Base-Base interactions energy: -859.625 where: short stacking energy: -352.180 Base-Backbone interact. energy: 1.512 local terms energy: -415.475300 where: bonds (distance) C4'-P energy: -85.287 bonds (distance) P-C4' energy: -73.324 flat angles C4'-P-C4' energy: -88.888 flat angles P-C4'-P energy: -55.238 tors. eta vs tors. theta energy: -112.738 Dist. restrs. and SS energy: 43.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1231.997114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.997114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.786977 (E_RNA) where: Base-Base interactions energy: -872.006 where: short stacking energy: -362.446 Base-Backbone interact. energy: -1.651 local terms energy: -405.129972 where: bonds (distance) C4'-P energy: -84.279 bonds (distance) P-C4' energy: -63.112 flat angles C4'-P-C4' energy: -85.593 flat angles P-C4'-P energy: -61.788 tors. eta vs tors. theta energy: -110.359 Dist. restrs. and SS energy: 46.790 (S_DIST_RNA) chem. 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: -1082.584529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.584529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.929610 (E_RNA) where: Base-Base interactions energy: -784.148 where: short stacking energy: -317.247 Base-Backbone interact. energy: 1.096 local terms energy: -353.877471 where: bonds (distance) C4'-P energy: -57.365 bonds (distance) P-C4' energy: -73.999 flat angles C4'-P-C4' energy: -73.505 flat angles P-C4'-P energy: -55.064 tors. eta vs tors. theta energy: -93.944 Dist. restrs. and SS energy: 54.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -877.009708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.009708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.088761 (E_RNA) where: Base-Base interactions energy: -632.189 where: short stacking energy: -264.366 Base-Backbone interact. energy: 4.531 local terms energy: -304.429904 where: bonds (distance) C4'-P energy: -34.221 bonds (distance) P-C4' energy: -72.670 flat angles C4'-P-C4' energy: -90.538 flat angles P-C4'-P energy: -42.185 tors. eta vs tors. theta energy: -64.815 Dist. restrs. and SS energy: 55.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1532.655563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.655563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.054845 (E_RNA) where: Base-Base interactions energy: -1061.950 where: short stacking energy: -446.386 Base-Backbone interact. energy: -3.137 local terms energy: -513.968642 where: bonds (distance) C4'-P energy: -87.850 bonds (distance) P-C4' energy: -103.648 flat angles C4'-P-C4' energy: -106.609 flat angles P-C4'-P energy: -77.517 tors. eta vs tors. theta energy: -138.345 Dist. restrs. and SS energy: 46.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1481.317628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.317628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.201658 (E_RNA) where: Base-Base interactions energy: -1043.071 where: short stacking energy: -450.844 Base-Backbone interact. energy: -0.698 local terms energy: -479.432448 where: bonds (distance) C4'-P energy: -82.733 bonds (distance) P-C4' energy: -87.437 flat angles C4'-P-C4' energy: -100.011 flat angles P-C4'-P energy: -66.616 tors. eta vs tors. theta energy: -142.636 Dist. restrs. and SS energy: 41.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1401.563219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.563219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.154980 (E_RNA) where: Base-Base interactions energy: -981.530 where: short stacking energy: -422.383 Base-Backbone interact. energy: -0.743 local terms energy: -463.882648 where: bonds (distance) C4'-P energy: -82.903 bonds (distance) P-C4' energy: -87.155 flat angles C4'-P-C4' energy: -98.948 flat angles P-C4'-P energy: -69.922 tors. eta vs tors. theta energy: -124.955 Dist. restrs. and SS energy: 44.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1388.750117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.750117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.509520 (E_RNA) where: Base-Base interactions energy: -972.545 where: short stacking energy: -415.182 Base-Backbone interact. energy: -2.496 local terms energy: -464.468482 where: bonds (distance) C4'-P energy: -87.283 bonds (distance) P-C4' energy: -71.842 flat angles C4'-P-C4' energy: -107.414 flat angles P-C4'-P energy: -63.717 tors. eta vs tors. theta energy: -134.213 Dist. restrs. and SS energy: 50.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1356.938512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.938512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.763065 (E_RNA) where: Base-Base interactions energy: -961.955 where: short stacking energy: -403.511 Base-Backbone interact. energy: -1.039 local terms energy: -439.769099 where: bonds (distance) C4'-P energy: -69.939 bonds (distance) P-C4' energy: -81.185 flat angles C4'-P-C4' energy: -92.882 flat angles P-C4'-P energy: -80.239 tors. eta vs tors. theta energy: -115.524 Dist. restrs. and SS energy: 45.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1298.191601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.191601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.270198 (E_RNA) where: Base-Base interactions energy: -916.779 where: short stacking energy: -380.264 Base-Backbone interact. energy: -2.247 local terms energy: -429.243721 where: bonds (distance) C4'-P energy: -76.937 bonds (distance) P-C4' energy: -77.244 flat angles C4'-P-C4' energy: -88.036 flat angles P-C4'-P energy: -67.829 tors. eta vs tors. theta energy: -119.199 Dist. restrs. and SS energy: 50.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1249.439981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.439981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.848093 (E_RNA) where: Base-Base interactions energy: -866.965 where: short stacking energy: -353.097 Base-Backbone interact. energy: -0.455 local terms energy: -422.427408 where: bonds (distance) C4'-P energy: -87.555 bonds (distance) P-C4' energy: -78.274 flat angles C4'-P-C4' energy: -96.438 flat angles P-C4'-P energy: -55.482 tors. eta vs tors. theta energy: -104.677 Dist. restrs. and SS energy: 40.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1217.226344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.226344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.205673 (E_RNA) where: Base-Base interactions energy: -886.984 where: short stacking energy: -368.160 Base-Backbone interact. energy: -1.049 local terms energy: -378.171950 where: bonds (distance) C4'-P energy: -73.892 bonds (distance) P-C4' energy: -73.159 flat angles C4'-P-C4' energy: -77.898 flat angles P-C4'-P energy: -43.405 tors. eta vs tors. theta energy: -109.817 Dist. restrs. and SS energy: 48.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1034.002421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.002421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.952753 (E_RNA) where: Base-Base interactions energy: -739.688 where: short stacking energy: -297.807 Base-Backbone interact. energy: -2.789 local terms energy: -346.476188 where: bonds (distance) C4'-P energy: -80.302 bonds (distance) P-C4' energy: -67.308 flat angles C4'-P-C4' energy: -69.408 flat angles P-C4'-P energy: -47.062 tors. eta vs tors. theta energy: -82.397 Dist. restrs. and SS energy: 54.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -894.473749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.473749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.818777 (E_RNA) where: Base-Base interactions energy: -644.404 where: short stacking energy: -253.502 Base-Backbone interact. energy: -0.753 local terms energy: -307.660883 where: bonds (distance) C4'-P energy: -66.905 bonds (distance) P-C4' energy: -66.079 flat angles C4'-P-C4' energy: -75.157 flat angles P-C4'-P energy: -37.860 tors. eta vs tors. theta energy: -61.660 Dist. restrs. and SS energy: 58.345 (S_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: 274 Temperature: 0.900000 Total energy: -1531.823204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.823204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.714095 (E_RNA) where: Base-Base interactions energy: -1053.154 where: short stacking energy: -452.066 Base-Backbone interact. energy: -2.443 local terms energy: -522.117716 where: bonds (distance) C4'-P energy: -96.622 bonds (distance) P-C4' energy: -92.923 flat angles C4'-P-C4' energy: -113.765 flat angles P-C4'-P energy: -75.757 tors. eta vs tors. theta energy: -143.051 Dist. restrs. and SS energy: 45.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1469.352495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.352495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.030678 (E_RNA) where: Base-Base interactions energy: -1030.639 where: short stacking energy: -455.167 Base-Backbone interact. energy: -1.990 local terms energy: -480.401735 where: bonds (distance) C4'-P energy: -89.054 bonds (distance) P-C4' energy: -81.714 flat angles C4'-P-C4' energy: -98.720 flat angles P-C4'-P energy: -73.861 tors. eta vs tors. theta energy: -137.053 Dist. restrs. and SS energy: 43.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1429.889284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.889284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.042036 (E_RNA) where: Base-Base interactions energy: -1011.958 where: short stacking energy: -423.180 Base-Backbone interact. energy: -3.364 local terms energy: -458.719333 where: bonds (distance) C4'-P energy: -94.729 bonds (distance) P-C4' energy: -72.574 flat angles C4'-P-C4' energy: -94.499 flat angles P-C4'-P energy: -67.436 tors. eta vs tors. theta energy: -129.480 Dist. restrs. and SS energy: 44.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1412.737731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.737731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.094748 (E_RNA) where: Base-Base interactions energy: -987.983 where: short stacking energy: -439.887 Base-Backbone interact. energy: -1.174 local terms energy: -466.937537 where: bonds (distance) C4'-P energy: -87.972 bonds (distance) P-C4' energy: -82.018 flat angles C4'-P-C4' energy: -100.599 flat angles P-C4'-P energy: -62.230 tors. eta vs tors. theta energy: -134.117 Dist. restrs. and SS energy: 43.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1358.192079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.192079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.130235 (E_RNA) where: Base-Base interactions energy: -987.484 where: short stacking energy: -422.140 Base-Backbone interact. energy: 1.024 local terms energy: -418.670980 where: bonds (distance) C4'-P energy: -76.617 bonds (distance) P-C4' energy: -75.314 flat angles C4'-P-C4' energy: -76.607 flat angles P-C4'-P energy: -60.950 tors. eta vs tors. theta energy: -129.182 Dist. restrs. and SS energy: 46.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1286.909124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.909124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.952533 (E_RNA) where: Base-Base interactions energy: -900.336 where: short stacking energy: -368.133 Base-Backbone interact. energy: -0.910 local terms energy: -432.705598 where: bonds (distance) C4'-P energy: -74.775 bonds (distance) P-C4' energy: -97.959 flat angles C4'-P-C4' energy: -81.302 flat angles P-C4'-P energy: -55.075 tors. eta vs tors. theta energy: -123.595 Dist. restrs. and SS energy: 47.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1274.079327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.079327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.937356 (E_RNA) where: Base-Base interactions energy: -887.698 where: short stacking energy: -366.128 Base-Backbone interact. energy: -0.585 local terms energy: -430.653742 where: bonds (distance) C4'-P energy: -82.884 bonds (distance) P-C4' energy: -75.829 flat angles C4'-P-C4' energy: -93.368 flat angles P-C4'-P energy: -65.696 tors. eta vs tors. theta energy: -112.878 Dist. restrs. and SS energy: 44.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1280.738823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.738823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.596094 (E_RNA) where: Base-Base interactions energy: -896.132 where: short stacking energy: -395.625 Base-Backbone interact. energy: 4.602 local terms energy: -433.066054 where: bonds (distance) C4'-P energy: -72.085 bonds (distance) P-C4' energy: -79.405 flat angles C4'-P-C4' energy: -91.569 flat angles P-C4'-P energy: -70.200 tors. eta vs tors. theta energy: -119.807 Dist. restrs. and SS energy: 43.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1037.654682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.654682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.894444 (E_RNA) where: Base-Base interactions energy: -755.785 where: short stacking energy: -303.660 Base-Backbone interact. energy: -0.971 local terms energy: -332.138599 where: bonds (distance) C4'-P energy: -59.649 bonds (distance) P-C4' energy: -65.152 flat angles C4'-P-C4' energy: -79.770 flat angles P-C4'-P energy: -49.712 tors. eta vs tors. theta energy: -77.856 Dist. restrs. and SS energy: 51.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -940.082805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.082805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.036677 (E_RNA) where: Base-Base interactions energy: -673.714 where: short stacking energy: -256.217 Base-Backbone interact. energy: -3.472 local terms energy: -325.850645 where: bonds (distance) C4'-P energy: -71.490 bonds (distance) P-C4' energy: -60.028 flat angles C4'-P-C4' energy: -76.861 flat angles P-C4'-P energy: -50.596 tors. eta vs tors. theta energy: -66.876 Dist. restrs. and SS energy: 62.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1529.533709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.533709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.632067 (E_RNA) where: Base-Base interactions energy: -1069.019 where: short stacking energy: -471.847 Base-Backbone interact. energy: -1.599 local terms energy: -504.014198 where: bonds (distance) C4'-P energy: -97.143 bonds (distance) P-C4' energy: -84.262 flat angles C4'-P-C4' energy: -99.817 flat angles P-C4'-P energy: -79.139 tors. eta vs tors. theta energy: -143.653 Dist. restrs. and SS energy: 45.098 (S_DIST_RNA) chem. 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: -1447.547165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.547165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.728904 (E_RNA) where: Base-Base interactions energy: -998.416 where: short stacking energy: -426.899 Base-Backbone interact. energy: 0.538 local terms energy: -492.851060 where: bonds (distance) C4'-P energy: -92.104 bonds (distance) P-C4' energy: -93.462 flat angles C4'-P-C4' energy: -98.592 flat angles P-C4'-P energy: -71.545 tors. eta vs tors. theta energy: -137.149 Dist. restrs. and SS energy: 43.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1422.641448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.641448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.521837 (E_RNA) where: Base-Base interactions energy: -996.951 where: short stacking energy: -424.775 Base-Backbone interact. energy: -1.181 local terms energy: -469.390314 where: bonds (distance) C4'-P energy: -79.971 bonds (distance) P-C4' energy: -93.299 flat angles C4'-P-C4' energy: -101.883 flat angles P-C4'-P energy: -62.702 tors. eta vs tors. theta energy: -131.535 Dist. restrs. and SS energy: 44.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1418.641809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.641809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.637474 (E_RNA) where: Base-Base interactions energy: -1006.230 where: short stacking energy: -442.903 Base-Backbone interact. energy: 0.403 local terms energy: -456.810967 where: bonds (distance) C4'-P energy: -83.705 bonds (distance) P-C4' energy: -77.407 flat angles C4'-P-C4' energy: -99.293 flat angles P-C4'-P energy: -62.159 tors. eta vs tors. theta energy: -134.247 Dist. restrs. and SS energy: 43.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1345.192077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.192077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.084756 (E_RNA) where: Base-Base interactions energy: -930.393 where: short stacking energy: -400.979 Base-Backbone interact. energy: -0.697 local terms energy: -454.995322 where: bonds (distance) C4'-P energy: -77.723 bonds (distance) P-C4' energy: -82.285 flat angles C4'-P-C4' energy: -95.801 flat angles P-C4'-P energy: -76.884 tors. eta vs tors. theta energy: -122.302 Dist. restrs. and SS energy: 40.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1320.527919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.527919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.170487 (E_RNA) where: Base-Base interactions energy: -922.280 where: short stacking energy: -391.424 Base-Backbone interact. energy: -0.011 local terms energy: -440.879203 where: bonds (distance) C4'-P energy: -83.231 bonds (distance) P-C4' energy: -72.103 flat angles C4'-P-C4' energy: -93.066 flat angles P-C4'-P energy: -67.197 tors. eta vs tors. theta energy: -125.281 Dist. restrs. and SS energy: 42.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1286.889712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.889712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.293807 (E_RNA) where: Base-Base interactions energy: -939.956 where: short stacking energy: -395.807 Base-Backbone interact. energy: -1.086 local terms energy: -392.252036 where: bonds (distance) C4'-P energy: -81.372 bonds (distance) P-C4' energy: -56.240 flat angles C4'-P-C4' energy: -81.864 flat angles P-C4'-P energy: -62.410 tors. eta vs tors. theta energy: -110.367 Dist. restrs. and SS energy: 46.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1249.310670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.310670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.503163 (E_RNA) where: Base-Base interactions energy: -885.845 where: short stacking energy: -376.721 Base-Backbone interact. energy: 0.619 local terms energy: -407.276871 where: bonds (distance) C4'-P energy: -75.122 bonds (distance) P-C4' energy: -79.521 flat angles C4'-P-C4' energy: -87.839 flat angles P-C4'-P energy: -58.709 tors. eta vs tors. theta energy: -106.086 Dist. restrs. and SS energy: 43.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1098.614176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.614176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.818352 (E_RNA) where: Base-Base interactions energy: -784.838 where: short stacking energy: -332.826 Base-Backbone interact. energy: 1.785 local terms energy: -358.766008 where: bonds (distance) C4'-P energy: -72.733 bonds (distance) P-C4' energy: -68.882 flat angles C4'-P-C4' energy: -78.201 flat angles P-C4'-P energy: -52.337 tors. eta vs tors. theta energy: -86.613 Dist. restrs. and SS energy: 43.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -968.881739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.881739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.492222 (E_RNA) where: Base-Base interactions energy: -675.836 where: short stacking energy: -268.084 Base-Backbone interact. energy: 0.273 local terms energy: -353.929778 where: bonds (distance) C4'-P energy: -68.423 bonds (distance) P-C4' energy: -71.201 flat angles C4'-P-C4' energy: -76.312 flat angles P-C4'-P energy: -53.976 tors. eta vs tors. theta energy: -84.018 Dist. restrs. and SS energy: 60.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1516.378065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.378065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.936730 (E_RNA) where: Base-Base interactions energy: -1059.731 where: short stacking energy: -470.789 Base-Backbone interact. energy: -0.932 local terms energy: -501.273687 where: bonds (distance) C4'-P energy: -84.297 bonds (distance) P-C4' energy: -91.153 flat angles C4'-P-C4' energy: -99.892 flat angles P-C4'-P energy: -81.089 tors. eta vs tors. theta energy: -144.842 Dist. restrs. and SS energy: 45.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1466.731621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.731621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.169964 (E_RNA) where: Base-Base interactions energy: -1010.286 where: short stacking energy: -446.414 Base-Backbone interact. energy: -3.440 local terms energy: -493.443445 where: bonds (distance) C4'-P energy: -88.166 bonds (distance) P-C4' energy: -97.153 flat angles C4'-P-C4' energy: -101.373 flat angles P-C4'-P energy: -66.358 tors. eta vs tors. theta energy: -140.393 Dist. restrs. and SS energy: 40.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1426.640750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.640750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.166548 (E_RNA) where: Base-Base interactions energy: -1012.929 where: short stacking energy: -431.119 Base-Backbone interact. energy: -1.530 local terms energy: -460.707806 where: bonds (distance) C4'-P energy: -81.212 bonds (distance) P-C4' energy: -66.251 flat angles C4'-P-C4' energy: -105.093 flat angles P-C4'-P energy: -73.103 tors. eta vs tors. theta energy: -135.049 Dist. restrs. and SS energy: 48.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1375.675800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.675800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.175525 (E_RNA) where: Base-Base interactions energy: -987.478 where: short stacking energy: -430.312 Base-Backbone interact. energy: -0.515 local terms energy: -432.183017 where: bonds (distance) C4'-P energy: -79.578 bonds (distance) P-C4' energy: -71.233 flat angles C4'-P-C4' energy: -91.964 flat angles P-C4'-P energy: -62.124 tors. eta vs tors. theta energy: -127.285 Dist. restrs. and SS energy: 44.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1353.906639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.906639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.785529 (E_RNA) where: Base-Base interactions energy: -966.659 where: short stacking energy: -406.118 Base-Backbone interact. energy: 0.012 local terms energy: -429.138241 where: bonds (distance) C4'-P energy: -80.714 bonds (distance) P-C4' energy: -77.481 flat angles C4'-P-C4' energy: -91.338 flat angles P-C4'-P energy: -60.221 tors. eta vs tors. theta energy: -119.384 Dist. restrs. and SS energy: 41.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1309.520742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.520742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.594685 (E_RNA) where: Base-Base interactions energy: -908.961 where: short stacking energy: -373.715 Base-Backbone interact. energy: -0.645 local terms energy: -440.989031 where: bonds (distance) C4'-P energy: -74.705 bonds (distance) P-C4' energy: -92.126 flat angles C4'-P-C4' energy: -95.126 flat angles P-C4'-P energy: -63.325 tors. eta vs tors. theta energy: -115.706 Dist. restrs. and SS energy: 41.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1276.790235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.790235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.773445 (E_RNA) where: Base-Base interactions energy: -886.806 where: short stacking energy: -366.899 Base-Backbone interact. energy: -0.103 local terms energy: -435.863799 where: bonds (distance) C4'-P energy: -87.267 bonds (distance) P-C4' energy: -83.751 flat angles C4'-P-C4' energy: -88.582 flat angles P-C4'-P energy: -59.648 tors. eta vs tors. theta energy: -116.617 Dist. restrs. and SS energy: 45.983 (S_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: 276 Temperature: 1.250000 Total energy: -1258.813561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.813561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.855036 (E_RNA) where: Base-Base interactions energy: -877.452 where: short stacking energy: -361.994 Base-Backbone interact. energy: 0.315 local terms energy: -428.718016 where: bonds (distance) C4'-P energy: -84.599 bonds (distance) P-C4' energy: -73.224 flat angles C4'-P-C4' energy: -87.032 flat angles P-C4'-P energy: -68.370 tors. eta vs tors. theta energy: -115.494 Dist. restrs. and SS energy: 47.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1027.006202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.006202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.292569 (E_RNA) where: Base-Base interactions energy: -755.976 where: short stacking energy: -317.090 Base-Backbone interact. energy: 0.619 local terms energy: -328.935653 where: bonds (distance) C4'-P energy: -59.670 bonds (distance) P-C4' energy: -74.100 flat angles C4'-P-C4' energy: -74.328 flat angles P-C4'-P energy: -41.133 tors. eta vs tors. theta energy: -79.704 Dist. restrs. and SS energy: 57.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1081.453921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.453921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.175385 (E_RNA) where: Base-Base interactions energy: -763.434 where: short stacking energy: -315.079 Base-Backbone interact. energy: 2.099 local terms energy: -363.840507 where: bonds (distance) C4'-P energy: -68.531 bonds (distance) P-C4' energy: -72.939 flat angles C4'-P-C4' energy: -74.316 flat angles P-C4'-P energy: -55.738 tors. eta vs tors. theta energy: -92.318 Dist. restrs. and SS energy: 43.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1506.579196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.579196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.220427 (E_RNA) where: Base-Base interactions energy: -1049.503 where: short stacking energy: -442.824 Base-Backbone interact. energy: -1.917 local terms energy: -499.800231 where: bonds (distance) C4'-P energy: -87.414 bonds (distance) P-C4' energy: -95.579 flat angles C4'-P-C4' energy: -96.805 flat angles P-C4'-P energy: -81.994 tors. eta vs tors. theta energy: -138.008 Dist. restrs. and SS energy: 44.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1463.058137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.058137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.984263 (E_RNA) where: Base-Base interactions energy: -1012.541 where: short stacking energy: -432.856 Base-Backbone interact. energy: -2.865 local terms energy: -493.578323 where: bonds (distance) C4'-P energy: -96.524 bonds (distance) P-C4' energy: -87.103 flat angles C4'-P-C4' energy: -92.985 flat angles P-C4'-P energy: -74.896 tors. eta vs tors. theta energy: -142.071 Dist. restrs. and SS energy: 45.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1427.206109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.206109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.615018 (E_RNA) where: Base-Base interactions energy: -1004.816 where: short stacking energy: -437.616 Base-Backbone interact. energy: -2.109 local terms energy: -470.689768 where: bonds (distance) C4'-P energy: -80.481 bonds (distance) P-C4' energy: -91.632 flat angles C4'-P-C4' energy: -96.563 flat angles P-C4'-P energy: -68.445 tors. eta vs tors. theta energy: -133.569 Dist. restrs. and SS energy: 50.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1421.616072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.616072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.052392 (E_RNA) where: Base-Base interactions energy: -1005.747 where: short stacking energy: -431.073 Base-Backbone interact. energy: -1.620 local terms energy: -457.685369 where: bonds (distance) C4'-P energy: -68.620 bonds (distance) P-C4' energy: -91.977 flat angles C4'-P-C4' energy: -101.581 flat angles P-C4'-P energy: -75.691 tors. eta vs tors. theta energy: -119.816 Dist. restrs. and SS energy: 43.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1350.925505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.925505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.907399 (E_RNA) where: Base-Base interactions energy: -947.781 where: short stacking energy: -386.617 Base-Backbone interact. energy: -0.627 local terms energy: -450.499059 where: bonds (distance) C4'-P energy: -77.520 bonds (distance) P-C4' energy: -93.490 flat angles C4'-P-C4' energy: -90.124 flat angles P-C4'-P energy: -70.559 tors. eta vs tors. theta energy: -118.807 Dist. restrs. and SS energy: 47.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1291.929127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.929127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.764173 (E_RNA) where: Base-Base interactions energy: -926.662 where: short stacking energy: -364.795 Base-Backbone interact. energy: 1.527 local terms energy: -413.628824 where: bonds (distance) C4'-P energy: -87.536 bonds (distance) P-C4' energy: -68.541 flat angles C4'-P-C4' energy: -88.420 flat angles P-C4'-P energy: -62.681 tors. eta vs tors. theta energy: -106.451 Dist. restrs. and SS energy: 46.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1271.638345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.638345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.341160 (E_RNA) where: Base-Base interactions energy: -904.074 where: short stacking energy: -382.861 Base-Backbone interact. energy: -3.259 local terms energy: -407.008162 where: bonds (distance) C4'-P energy: -75.876 bonds (distance) P-C4' energy: -74.629 flat angles C4'-P-C4' energy: -92.703 flat angles P-C4'-P energy: -57.293 tors. eta vs tors. theta energy: -106.507 Dist. restrs. and SS energy: 42.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1229.193299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.193299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.459942 (E_RNA) where: Base-Base interactions energy: -866.444 where: short stacking energy: -363.572 Base-Backbone interact. energy: -1.903 local terms energy: -406.113085 where: bonds (distance) C4'-P energy: -69.887 bonds (distance) P-C4' energy: -88.885 flat angles C4'-P-C4' energy: -83.761 flat angles P-C4'-P energy: -57.626 tors. eta vs tors. theta energy: -105.954 Dist. restrs. and SS energy: 45.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1059.462912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.462912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.937002 (E_RNA) where: Base-Base interactions energy: -739.077 where: short stacking energy: -290.531 Base-Backbone interact. energy: -4.400 local terms energy: -363.459731 where: bonds (distance) C4'-P energy: -57.183 bonds (distance) P-C4' energy: -72.272 flat angles C4'-P-C4' energy: -86.454 flat angles P-C4'-P energy: -56.023 tors. eta vs tors. theta energy: -91.528 Dist. restrs. and SS energy: 47.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1066.443182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.443182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.129086 (E_RNA) where: Base-Base interactions energy: -756.478 where: short stacking energy: -306.328 Base-Backbone interact. energy: -0.655 local terms energy: -353.995820 where: bonds (distance) C4'-P energy: -57.414 bonds (distance) P-C4' energy: -81.130 flat angles C4'-P-C4' energy: -72.979 flat angles P-C4'-P energy: -49.075 tors. eta vs tors. theta energy: -93.398 Dist. restrs. and SS energy: 44.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1510.223243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.223243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.993091 (E_RNA) where: Base-Base interactions energy: -1051.232 where: short stacking energy: -461.914 Base-Backbone interact. energy: 1.385 local terms energy: -506.145811 where: bonds (distance) C4'-P energy: -91.680 bonds (distance) P-C4' energy: -87.494 flat angles C4'-P-C4' energy: -113.917 flat angles P-C4'-P energy: -72.312 tors. eta vs tors. theta energy: -140.743 Dist. restrs. and SS energy: 45.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1459.915849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.915849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.437654 (E_RNA) where: Base-Base interactions energy: -1025.327 where: short stacking energy: -430.811 Base-Backbone interact. energy: 2.143 local terms energy: -479.253578 where: bonds (distance) C4'-P energy: -86.519 bonds (distance) P-C4' energy: -87.846 flat angles C4'-P-C4' energy: -107.697 flat angles P-C4'-P energy: -63.571 tors. eta vs tors. theta energy: -133.620 Dist. restrs. and SS energy: 42.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1432.390275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.390275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.517927 (E_RNA) where: Base-Base interactions energy: -980.768 where: short stacking energy: -420.652 Base-Backbone interact. energy: -3.073 local terms energy: -491.676545 where: bonds (distance) C4'-P energy: -79.994 bonds (distance) P-C4' energy: -91.951 flat angles C4'-P-C4' energy: -101.098 flat angles P-C4'-P energy: -82.882 tors. eta vs tors. theta energy: -135.751 Dist. restrs. and SS energy: 43.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1383.596705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.596705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.746148 (E_RNA) where: Base-Base interactions energy: -983.781 where: short stacking energy: -418.024 Base-Backbone interact. energy: 6.446 local terms energy: -444.411000 where: bonds (distance) C4'-P energy: -71.004 bonds (distance) P-C4' energy: -84.132 flat angles C4'-P-C4' energy: -90.820 flat angles P-C4'-P energy: -71.109 tors. eta vs tors. theta energy: -127.345 Dist. restrs. and SS energy: 38.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1355.015302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.015302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.372533 (E_RNA) where: Base-Base interactions energy: -939.350 where: short stacking energy: -399.028 Base-Backbone interact. energy: -0.192 local terms energy: -466.830077 where: bonds (distance) C4'-P energy: -82.006 bonds (distance) P-C4' energy: -91.729 flat angles C4'-P-C4' energy: -101.240 flat angles P-C4'-P energy: -75.347 tors. eta vs tors. theta energy: -116.507 Dist. restrs. and SS energy: 51.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1279.924242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.924242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.803714 (E_RNA) where: Base-Base interactions energy: -905.182 where: short stacking energy: -359.872 Base-Backbone interact. energy: 2.279 local terms energy: -420.901054 where: bonds (distance) C4'-P energy: -82.365 bonds (distance) P-C4' energy: -68.094 flat angles C4'-P-C4' energy: -101.764 flat angles P-C4'-P energy: -60.915 tors. eta vs tors. theta energy: -107.762 Dist. restrs. and SS energy: 43.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1283.049683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.049683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.603970 (E_RNA) where: Base-Base interactions energy: -901.911 where: short stacking energy: -369.576 Base-Backbone interact. energy: -4.698 local terms energy: -419.995123 where: bonds (distance) C4'-P energy: -82.674 bonds (distance) P-C4' energy: -68.290 flat angles C4'-P-C4' energy: -94.967 flat angles P-C4'-P energy: -60.764 tors. eta vs tors. theta energy: -113.299 Dist. restrs. and SS energy: 43.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1216.693610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.693610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.481685 (E_RNA) where: Base-Base interactions energy: -870.814 where: short stacking energy: -363.076 Base-Backbone interact. energy: -0.864 local terms energy: -398.803791 where: bonds (distance) C4'-P energy: -64.099 bonds (distance) P-C4' energy: -76.333 flat angles C4'-P-C4' energy: -100.208 flat angles P-C4'-P energy: -48.059 tors. eta vs tors. theta energy: -110.104 Dist. restrs. and SS energy: 53.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1076.979241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.979241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.574784 (E_RNA) where: Base-Base interactions energy: -761.689 where: short stacking energy: -296.655 Base-Backbone interact. energy: 0.623 local terms energy: -362.508699 where: bonds (distance) C4'-P energy: -80.272 bonds (distance) P-C4' energy: -66.417 flat angles C4'-P-C4' energy: -86.508 flat angles P-C4'-P energy: -50.247 tors. eta vs tors. theta energy: -79.065 Dist. restrs. and SS energy: 46.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1019.062204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.062204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.301190 (E_RNA) where: Base-Base interactions energy: -742.848 where: short stacking energy: -285.669 Base-Backbone interact. energy: -0.962 local terms energy: -332.491411 where: bonds (distance) C4'-P energy: -61.849 bonds (distance) P-C4' energy: -69.818 flat angles C4'-P-C4' energy: -79.329 flat angles P-C4'-P energy: -39.623 tors. eta vs tors. theta energy: -81.873 Dist. restrs. and SS energy: 57.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1494.522981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.522981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.108111 (E_RNA) where: Base-Base interactions energy: -1032.564 where: short stacking energy: -446.477 Base-Backbone interact. energy: -2.188 local terms energy: -507.356979 where: bonds (distance) C4'-P energy: -99.444 bonds (distance) P-C4' energy: -90.175 flat angles C4'-P-C4' energy: -106.140 flat angles P-C4'-P energy: -79.883 tors. eta vs tors. theta energy: -131.716 Dist. restrs. and SS energy: 47.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1472.643031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.643031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.366988 (E_RNA) where: Base-Base interactions energy: -1036.535 where: short stacking energy: -460.234 Base-Backbone interact. energy: -2.836 local terms energy: -480.995403 where: bonds (distance) C4'-P energy: -89.086 bonds (distance) P-C4' energy: -75.747 flat angles C4'-P-C4' energy: -106.350 flat angles P-C4'-P energy: -65.836 tors. eta vs tors. theta energy: -143.977 Dist. restrs. and SS energy: 47.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1442.111025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.111025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.660831 (E_RNA) where: Base-Base interactions energy: -1019.724 where: short stacking energy: -437.233 Base-Backbone interact. energy: -2.167 local terms energy: -463.770538 where: bonds (distance) C4'-P energy: -77.489 bonds (distance) P-C4' energy: -80.701 flat angles C4'-P-C4' energy: -96.659 flat angles P-C4'-P energy: -71.735 tors. eta vs tors. theta energy: -137.187 Dist. restrs. and SS energy: 43.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1386.930901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.930901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.661025 (E_RNA) where: Base-Base interactions energy: -983.832 where: short stacking energy: -415.357 Base-Backbone interact. energy: 3.488 local terms energy: -448.317580 where: bonds (distance) C4'-P energy: -73.604 bonds (distance) P-C4' energy: -84.090 flat angles C4'-P-C4' energy: -106.103 flat angles P-C4'-P energy: -58.748 tors. eta vs tors. theta energy: -125.773 Dist. restrs. and SS energy: 41.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1395.682662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.682662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.011894 (E_RNA) where: Base-Base interactions energy: -990.778 where: short stacking energy: -414.307 Base-Backbone interact. energy: -0.658 local terms energy: -449.576580 where: bonds (distance) C4'-P energy: -70.818 bonds (distance) P-C4' energy: -100.128 flat angles C4'-P-C4' energy: -105.199 flat angles P-C4'-P energy: -54.518 tors. eta vs tors. theta energy: -118.914 Dist. restrs. and SS energy: 45.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1291.921171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.921171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.243591 (E_RNA) where: Base-Base interactions energy: -907.684 where: short stacking energy: -374.632 Base-Backbone interact. energy: -1.898 local terms energy: -431.661171 where: bonds (distance) C4'-P energy: -74.820 bonds (distance) P-C4' energy: -85.302 flat angles C4'-P-C4' energy: -94.993 flat angles P-C4'-P energy: -58.724 tors. eta vs tors. theta energy: -117.822 Dist. restrs. and SS energy: 49.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1220.242265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.242265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.121630 (E_RNA) where: Base-Base interactions energy: -881.053 where: short stacking energy: -389.334 Base-Backbone interact. energy: 1.860 local terms energy: -378.928221 where: bonds (distance) C4'-P energy: -70.376 bonds (distance) P-C4' energy: -84.569 flat angles C4'-P-C4' energy: -85.767 flat angles P-C4'-P energy: -35.431 tors. eta vs tors. theta energy: -102.784 Dist. restrs. and SS energy: 37.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1199.791993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.791993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.150149 (E_RNA) where: Base-Base interactions energy: -835.706 where: short stacking energy: -348.932 Base-Backbone interact. energy: -1.501 local terms energy: -404.942549 where: bonds (distance) C4'-P energy: -79.903 bonds (distance) P-C4' energy: -80.132 flat angles C4'-P-C4' energy: -82.408 flat angles P-C4'-P energy: -59.745 tors. eta vs tors. theta energy: -102.754 Dist. restrs. and SS energy: 42.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1137.757161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.757161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.649588 (E_RNA) where: Base-Base interactions energy: -800.463 where: short stacking energy: -324.481 Base-Backbone interact. energy: 1.481 local terms energy: -386.668364 where: bonds (distance) C4'-P energy: -67.400 bonds (distance) P-C4' energy: -75.050 flat angles C4'-P-C4' energy: -87.147 flat angles P-C4'-P energy: -60.844 tors. eta vs tors. theta energy: -96.228 Dist. restrs. and SS energy: 47.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -985.456888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.456888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.995789 (E_RNA) where: Base-Base interactions energy: -727.898 where: short stacking energy: -286.479 Base-Backbone interact. energy: -1.667 local terms energy: -307.431039 where: bonds (distance) C4'-P energy: -66.996 bonds (distance) P-C4' energy: -76.583 flat angles C4'-P-C4' energy: -59.797 flat angles P-C4'-P energy: -38.315 tors. eta vs tors. theta energy: -65.741 Dist. restrs. and SS energy: 51.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1501.670160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.670160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.803330 (E_RNA) where: Base-Base interactions energy: -1043.909 where: short stacking energy: -433.835 Base-Backbone interact. energy: -2.199 local terms energy: -504.695210 where: bonds (distance) C4'-P energy: -87.545 bonds (distance) P-C4' energy: -98.344 flat angles C4'-P-C4' energy: -102.961 flat angles P-C4'-P energy: -78.156 tors. eta vs tors. theta energy: -137.689 Dist. restrs. and SS energy: 49.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1463.570235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.570235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.871045 (E_RNA) where: Base-Base interactions energy: -1020.483 where: short stacking energy: -433.852 Base-Backbone interact. energy: -2.933 local terms energy: -482.455313 where: bonds (distance) C4'-P energy: -79.347 bonds (distance) P-C4' energy: -88.316 flat angles C4'-P-C4' energy: -104.369 flat angles P-C4'-P energy: -69.796 tors. eta vs tors. theta energy: -140.628 Dist. restrs. and SS energy: 42.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1431.893524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.893524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.049625 (E_RNA) where: Base-Base interactions energy: -1019.391 where: short stacking energy: -432.997 Base-Backbone interact. energy: -1.091 local terms energy: -451.566983 where: bonds (distance) C4'-P energy: -87.317 bonds (distance) P-C4' energy: -78.494 flat angles C4'-P-C4' energy: -87.095 flat angles P-C4'-P energy: -66.195 tors. eta vs tors. theta energy: -132.466 Dist. restrs. and SS energy: 40.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1409.099346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.099346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.803632 (E_RNA) where: Base-Base interactions energy: -974.347 where: short stacking energy: -408.842 Base-Backbone interact. energy: -0.894 local terms energy: -472.563065 where: bonds (distance) C4'-P energy: -88.772 bonds (distance) P-C4' energy: -82.777 flat angles C4'-P-C4' energy: -101.038 flat angles P-C4'-P energy: -78.972 tors. eta vs tors. theta energy: -121.003 Dist. restrs. and SS energy: 38.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1338.717796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.717796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.965318 (E_RNA) where: Base-Base interactions energy: -946.161 where: short stacking energy: -391.131 Base-Backbone interact. energy: -0.015 local terms energy: -432.788582 where: bonds (distance) C4'-P energy: -72.665 bonds (distance) P-C4' energy: -84.197 flat angles C4'-P-C4' energy: -91.414 flat angles P-C4'-P energy: -62.698 tors. eta vs tors. theta energy: -121.814 Dist. restrs. and SS energy: 40.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1289.174144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.174144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.803136 (E_RNA) where: Base-Base interactions energy: -911.428 where: short stacking energy: -387.707 Base-Backbone interact. energy: -2.144 local terms energy: -420.231219 where: bonds (distance) C4'-P energy: -91.973 bonds (distance) P-C4' energy: -66.052 flat angles C4'-P-C4' energy: -94.153 flat angles P-C4'-P energy: -50.962 tors. eta vs tors. theta energy: -117.091 Dist. restrs. and SS energy: 44.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1272.019983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.019983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.479595 (E_RNA) where: Base-Base interactions energy: -889.755 where: short stacking energy: -366.243 Base-Backbone interact. energy: -5.282 local terms energy: -421.443053 where: bonds (distance) C4'-P energy: -83.699 bonds (distance) P-C4' energy: -82.063 flat angles C4'-P-C4' energy: -91.574 flat angles P-C4'-P energy: -57.194 tors. eta vs tors. theta energy: -106.913 Dist. restrs. and SS energy: 44.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1141.312818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.312818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.351594 (E_RNA) where: Base-Base interactions energy: -793.384 where: short stacking energy: -346.591 Base-Backbone interact. energy: 4.024 local terms energy: -390.991194 where: bonds (distance) C4'-P energy: -67.894 bonds (distance) P-C4' energy: -78.853 flat angles C4'-P-C4' energy: -83.115 flat angles P-C4'-P energy: -60.487 tors. eta vs tors. theta energy: -100.642 Dist. restrs. and SS energy: 39.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1174.146617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.146617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.684606 (E_RNA) where: Base-Base interactions energy: -813.973 where: short stacking energy: -332.417 Base-Backbone interact. energy: 5.344 local terms energy: -408.055249 where: bonds (distance) C4'-P energy: -78.529 bonds (distance) P-C4' energy: -85.711 flat angles C4'-P-C4' energy: -92.141 flat angles P-C4'-P energy: -50.673 tors. eta vs tors. theta energy: -101.001 Dist. restrs. and SS energy: 42.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -955.571143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.571143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.336268 (E_RNA) where: Base-Base interactions energy: -715.717 where: short stacking energy: -271.612 Base-Backbone interact. energy: 1.858 local terms energy: -296.477584 where: bonds (distance) C4'-P energy: -65.214 bonds (distance) P-C4' energy: -66.828 flat angles C4'-P-C4' energy: -68.594 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -73.782 Dist. restrs. and SS energy: 54.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1509.853824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.853824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.376087 (E_RNA) where: Base-Base interactions energy: -1037.047 where: short stacking energy: -455.090 Base-Backbone interact. energy: -0.830 local terms energy: -517.499645 where: bonds (distance) C4'-P energy: -87.233 bonds (distance) P-C4' energy: -94.758 flat angles C4'-P-C4' energy: -115.128 flat angles P-C4'-P energy: -83.718 tors. eta vs tors. theta energy: -136.662 Dist. restrs. and SS energy: 45.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1472.823615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.823615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.577555 (E_RNA) where: Base-Base interactions energy: -1038.945 where: short stacking energy: -444.482 Base-Backbone interact. energy: 0.872 local terms energy: -478.504348 where: bonds (distance) C4'-P energy: -86.305 bonds (distance) P-C4' energy: -86.902 flat angles C4'-P-C4' energy: -102.705 flat angles P-C4'-P energy: -60.838 tors. eta vs tors. theta energy: -141.753 Dist. restrs. and SS energy: 43.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1412.579252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.579252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.764714 (E_RNA) where: Base-Base interactions energy: -990.602 where: short stacking energy: -417.994 Base-Backbone interact. energy: -1.729 local terms energy: -468.433436 where: bonds (distance) C4'-P energy: -82.297 bonds (distance) P-C4' energy: -87.806 flat angles C4'-P-C4' energy: -94.906 flat angles P-C4'-P energy: -72.406 tors. eta vs tors. theta energy: -131.019 Dist. restrs. and SS energy: 48.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1395.837276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.837276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.114143 (E_RNA) where: Base-Base interactions energy: -974.943 where: short stacking energy: -434.391 Base-Backbone interact. energy: -0.956 local terms energy: -465.216024 where: bonds (distance) C4'-P energy: -91.026 bonds (distance) P-C4' energy: -85.249 flat angles C4'-P-C4' energy: -94.501 flat angles P-C4'-P energy: -64.492 tors. eta vs tors. theta energy: -129.949 Dist. restrs. and SS energy: 45.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1341.563413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.563413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.050757 (E_RNA) where: Base-Base interactions energy: -954.793 where: short stacking energy: -401.023 Base-Backbone interact. energy: -0.580 local terms energy: -428.677621 where: bonds (distance) C4'-P energy: -75.153 bonds (distance) P-C4' energy: -73.099 flat angles C4'-P-C4' energy: -92.369 flat angles P-C4'-P energy: -69.069 tors. eta vs tors. theta energy: -118.987 Dist. restrs. and SS energy: 42.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1286.766144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.766144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.962721 (E_RNA) where: Base-Base interactions energy: -917.316 where: short stacking energy: -378.353 Base-Backbone interact. energy: 0.324 local terms energy: -417.971497 where: bonds (distance) C4'-P energy: -74.941 bonds (distance) P-C4' energy: -79.517 flat angles C4'-P-C4' energy: -87.449 flat angles P-C4'-P energy: -60.885 tors. eta vs tors. theta energy: -115.180 Dist. restrs. and SS energy: 48.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1254.408787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.408787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.765187 (E_RNA) where: Base-Base interactions energy: -912.048 where: short stacking energy: -372.792 Base-Backbone interact. energy: -1.164 local terms energy: -384.552515 where: bonds (distance) C4'-P energy: -59.032 bonds (distance) P-C4' energy: -65.774 flat angles C4'-P-C4' energy: -85.665 flat angles P-C4'-P energy: -54.351 tors. eta vs tors. theta energy: -119.730 Dist. restrs. and SS energy: 43.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1233.661405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.661405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.720574 (E_RNA) where: Base-Base interactions energy: -878.354 where: short stacking energy: -362.749 Base-Backbone interact. energy: -1.232 local terms energy: -401.134445 where: bonds (distance) C4'-P energy: -92.099 bonds (distance) P-C4' energy: -75.503 flat angles C4'-P-C4' energy: -77.655 flat angles P-C4'-P energy: -46.012 tors. eta vs tors. theta energy: -109.866 Dist. restrs. and SS energy: 47.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1178.938733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.938733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.256450 (E_RNA) where: Base-Base interactions energy: -839.233 where: short stacking energy: -348.555 Base-Backbone interact. energy: 1.198 local terms energy: -385.222279 where: bonds (distance) C4'-P energy: -63.779 bonds (distance) P-C4' energy: -78.825 flat angles C4'-P-C4' energy: -83.401 flat angles P-C4'-P energy: -59.644 tors. eta vs tors. theta energy: -99.573 Dist. restrs. and SS energy: 44.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -959.268206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.268206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.457963 (E_RNA) where: Base-Base interactions energy: -714.773 where: short stacking energy: -281.941 Base-Backbone interact. energy: 4.475 local terms energy: -305.160810 where: bonds (distance) C4'-P energy: -73.525 bonds (distance) P-C4' energy: -57.412 flat angles C4'-P-C4' energy: -56.790 flat angles P-C4'-P energy: -40.971 tors. eta vs tors. theta energy: -76.463 Dist. restrs. and SS energy: 56.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1527.937889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.937889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.965447 (E_RNA) where: Base-Base interactions energy: -1063.667 where: short stacking energy: -469.758 Base-Backbone interact. energy: -1.444 local terms energy: -504.854750 where: bonds (distance) C4'-P energy: -92.328 bonds (distance) P-C4' energy: -74.663 flat angles C4'-P-C4' energy: -112.237 flat angles P-C4'-P energy: -78.740 tors. eta vs tors. theta energy: -146.887 Dist. restrs. and SS energy: 42.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1479.416943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.416943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.392036 (E_RNA) where: Base-Base interactions energy: -1035.068 where: short stacking energy: -449.409 Base-Backbone interact. energy: -2.033 local terms energy: -485.290943 where: bonds (distance) C4'-P energy: -85.802 bonds (distance) P-C4' energy: -83.513 flat angles C4'-P-C4' energy: -104.343 flat angles P-C4'-P energy: -72.615 tors. eta vs tors. theta energy: -139.017 Dist. restrs. and SS energy: 42.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1416.298437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.298437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.991998 (E_RNA) where: Base-Base interactions energy: -971.609 where: short stacking energy: -410.497 Base-Backbone interact. energy: -0.993 local terms energy: -482.389851 where: bonds (distance) C4'-P energy: -86.237 bonds (distance) P-C4' energy: -81.042 flat angles C4'-P-C4' energy: -107.022 flat angles P-C4'-P energy: -74.408 tors. eta vs tors. theta energy: -133.681 Dist. restrs. and SS energy: 38.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1394.745199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.745199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.436498 (E_RNA) where: Base-Base interactions energy: -984.378 where: short stacking energy: -415.937 Base-Backbone interact. energy: -2.621 local terms energy: -455.437190 where: bonds (distance) C4'-P energy: -83.250 bonds (distance) P-C4' energy: -86.923 flat angles C4'-P-C4' energy: -98.573 flat angles P-C4'-P energy: -59.872 tors. eta vs tors. theta energy: -126.820 Dist. restrs. and SS energy: 47.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1349.967331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.967331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.044150 (E_RNA) where: Base-Base interactions energy: -947.803 where: short stacking energy: -395.202 Base-Backbone interact. energy: -2.354 local terms energy: -448.887161 where: bonds (distance) C4'-P energy: -81.656 bonds (distance) P-C4' energy: -72.813 flat angles C4'-P-C4' energy: -97.164 flat angles P-C4'-P energy: -66.775 tors. eta vs tors. theta energy: -130.480 Dist. restrs. and SS energy: 49.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1319.724524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.724524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.233343 (E_RNA) where: Base-Base interactions energy: -925.362 where: short stacking energy: -403.321 Base-Backbone interact. energy: -1.134 local terms energy: -433.736938 where: bonds (distance) C4'-P energy: -78.651 bonds (distance) P-C4' energy: -78.685 flat angles C4'-P-C4' energy: -100.107 flat angles P-C4'-P energy: -59.819 tors. eta vs tors. theta energy: -116.475 Dist. restrs. and SS energy: 40.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1243.107452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.107452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.488231 (E_RNA) where: Base-Base interactions energy: -889.318 where: short stacking energy: -353.726 Base-Backbone interact. energy: -2.891 local terms energy: -395.279272 where: bonds (distance) C4'-P energy: -89.045 bonds (distance) P-C4' energy: -77.302 flat angles C4'-P-C4' energy: -74.752 flat angles P-C4'-P energy: -59.169 tors. eta vs tors. theta energy: -95.012 Dist. restrs. and SS energy: 44.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1226.961493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.961493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.755584 (E_RNA) where: Base-Base interactions energy: -872.875 where: short stacking energy: -367.384 Base-Backbone interact. energy: -2.240 local terms energy: -395.640422 where: bonds (distance) C4'-P energy: -71.980 bonds (distance) P-C4' energy: -69.313 flat angles C4'-P-C4' energy: -91.975 flat angles P-C4'-P energy: -50.513 tors. eta vs tors. theta energy: -111.859 Dist. restrs. and SS energy: 43.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1160.965839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.965839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.562100 (E_RNA) where: Base-Base interactions energy: -810.794 where: short stacking energy: -331.715 Base-Backbone interact. energy: -1.335 local terms energy: -390.432819 where: bonds (distance) C4'-P energy: -69.705 bonds (distance) P-C4' energy: -80.764 flat angles C4'-P-C4' energy: -86.761 flat angles P-C4'-P energy: -44.382 tors. eta vs tors. theta energy: -108.821 Dist. restrs. and SS energy: 41.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -877.607103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.607103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.657790 (E_RNA) where: Base-Base interactions energy: -617.694 where: short stacking energy: -259.813 Base-Backbone interact. energy: -2.217 local terms energy: -316.747032 where: bonds (distance) C4'-P energy: -65.797 bonds (distance) P-C4' energy: -65.546 flat angles C4'-P-C4' energy: -80.610 flat angles P-C4'-P energy: -42.246 tors. eta vs tors. theta energy: -62.548 Dist. restrs. and SS energy: 59.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1498.156273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.156273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.570539 (E_RNA) where: Base-Base interactions energy: -1052.245 where: short stacking energy: -463.893 Base-Backbone interact. energy: -3.514 local terms energy: -486.812263 where: bonds (distance) C4'-P energy: -86.910 bonds (distance) P-C4' energy: -90.740 flat angles C4'-P-C4' energy: -103.705 flat angles P-C4'-P energy: -57.971 tors. eta vs tors. theta energy: -147.486 Dist. restrs. and SS energy: 44.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1462.873555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.873555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.442019 (E_RNA) where: Base-Base interactions energy: -1032.282 where: short stacking energy: -418.794 Base-Backbone interact. energy: -1.168 local terms energy: -476.991943 where: bonds (distance) C4'-P energy: -91.253 bonds (distance) P-C4' energy: -91.310 flat angles C4'-P-C4' energy: -101.713 flat angles P-C4'-P energy: -65.857 tors. eta vs tors. theta energy: -126.859 Dist. restrs. and SS energy: 47.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1398.984347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.984347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.068677 (E_RNA) where: Base-Base interactions energy: -988.198 where: short stacking energy: -423.823 Base-Backbone interact. energy: -1.058 local terms energy: -449.812454 where: bonds (distance) C4'-P energy: -83.699 bonds (distance) P-C4' energy: -70.525 flat angles C4'-P-C4' energy: -100.241 flat angles P-C4'-P energy: -67.868 tors. eta vs tors. theta energy: -127.480 Dist. restrs. and SS energy: 40.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1421.688779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.688779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.909089 (E_RNA) where: Base-Base interactions energy: -991.140 where: short stacking energy: -434.585 Base-Backbone interact. energy: -2.098 local terms energy: -473.671231 where: bonds (distance) C4'-P energy: -88.622 bonds (distance) P-C4' energy: -91.618 flat angles C4'-P-C4' energy: -96.890 flat angles P-C4'-P energy: -66.147 tors. eta vs tors. theta energy: -130.393 Dist. restrs. and SS energy: 45.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1378.670906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.670906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.212942 (E_RNA) where: Base-Base interactions energy: -968.258 where: short stacking energy: -385.783 Base-Backbone interact. energy: -2.228 local terms energy: -455.726918 where: bonds (distance) C4'-P energy: -86.737 bonds (distance) P-C4' energy: -74.892 flat angles C4'-P-C4' energy: -95.229 flat angles P-C4'-P energy: -68.767 tors. eta vs tors. theta energy: -130.102 Dist. restrs. and SS energy: 47.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1308.866308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.866308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.066748 (E_RNA) where: Base-Base interactions energy: -928.432 where: short stacking energy: -386.416 Base-Backbone interact. energy: -0.917 local terms energy: -423.717493 where: bonds (distance) C4'-P energy: -82.531 bonds (distance) P-C4' energy: -71.344 flat angles C4'-P-C4' energy: -97.733 flat angles P-C4'-P energy: -58.744 tors. eta vs tors. theta energy: -113.365 Dist. restrs. and SS energy: 44.200 (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: 283 Temperature: 1.200000 Total energy: -1260.057166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.057166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.354116 (E_RNA) where: Base-Base interactions energy: -874.733 where: short stacking energy: -336.168 Base-Backbone interact. energy: -1.502 local terms energy: -428.119319 where: bonds (distance) C4'-P energy: -89.810 bonds (distance) P-C4' energy: -77.444 flat angles C4'-P-C4' energy: -86.184 flat angles P-C4'-P energy: -58.344 tors. eta vs tors. theta energy: -116.338 Dist. restrs. and SS energy: 44.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1212.341897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.341897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.241995 (E_RNA) where: Base-Base interactions energy: -873.481 where: short stacking energy: -372.155 Base-Backbone interact. energy: -1.875 local terms energy: -381.885461 where: bonds (distance) C4'-P energy: -69.947 bonds (distance) P-C4' energy: -65.722 flat angles C4'-P-C4' energy: -78.913 flat angles P-C4'-P energy: -59.062 tors. eta vs tors. theta energy: -108.242 Dist. restrs. and SS energy: 44.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1154.533413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.533413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.221739 (E_RNA) where: Base-Base interactions energy: -836.110 where: short stacking energy: -332.068 Base-Backbone interact. energy: -1.136 local terms energy: -364.975596 where: bonds (distance) C4'-P energy: -77.623 bonds (distance) P-C4' energy: -77.730 flat angles C4'-P-C4' energy: -75.541 flat angles P-C4'-P energy: -42.950 tors. eta vs tors. theta energy: -91.132 Dist. restrs. and SS energy: 47.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -873.825363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.825363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.670437 (E_RNA) where: Base-Base interactions energy: -607.791 where: short stacking energy: -260.457 Base-Backbone interact. energy: -1.870 local terms energy: -317.010276 where: bonds (distance) C4'-P energy: -70.625 bonds (distance) P-C4' energy: -81.328 flat angles C4'-P-C4' energy: -71.645 flat angles P-C4'-P energy: -39.473 tors. eta vs tors. theta energy: -53.940 Dist. restrs. and SS energy: 52.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1527.599203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.599203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.732450 (E_RNA) where: Base-Base interactions energy: -1047.982 where: short stacking energy: -469.426 Base-Backbone interact. energy: -2.280 local terms energy: -521.470976 where: bonds (distance) C4'-P energy: -91.891 bonds (distance) P-C4' energy: -101.759 flat angles C4'-P-C4' energy: -111.963 flat angles P-C4'-P energy: -67.723 tors. eta vs tors. theta energy: -148.135 Dist. restrs. and SS energy: 44.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1451.211036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.211036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.761200 (E_RNA) where: Base-Base interactions energy: -1007.958 where: short stacking energy: -441.435 Base-Backbone interact. energy: -2.653 local terms energy: -486.149450 where: bonds (distance) C4'-P energy: -86.904 bonds (distance) P-C4' energy: -97.176 flat angles C4'-P-C4' energy: -98.409 flat angles P-C4'-P energy: -64.127 tors. eta vs tors. theta energy: -139.534 Dist. restrs. and SS energy: 45.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1417.220005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.220005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.403979 (E_RNA) where: Base-Base interactions energy: -986.860 where: short stacking energy: -427.327 Base-Backbone interact. energy: -1.412 local terms energy: -472.131607 where: bonds (distance) C4'-P energy: -79.228 bonds (distance) P-C4' energy: -81.973 flat angles C4'-P-C4' energy: -103.702 flat angles P-C4'-P energy: -76.451 tors. eta vs tors. theta energy: -130.778 Dist. restrs. and SS energy: 43.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1419.055504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.055504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.317841 (E_RNA) where: Base-Base interactions energy: -1000.216 where: short stacking energy: -435.020 Base-Backbone interact. energy: -0.904 local terms energy: -460.197625 where: bonds (distance) C4'-P energy: -81.862 bonds (distance) P-C4' energy: -86.706 flat angles C4'-P-C4' energy: -100.774 flat angles P-C4'-P energy: -60.768 tors. eta vs tors. theta energy: -130.087 Dist. restrs. and SS energy: 42.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1363.032793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.032793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.478094 (E_RNA) where: Base-Base interactions energy: -966.164 where: short stacking energy: -403.823 Base-Backbone interact. energy: 0.489 local terms energy: -442.803160 where: bonds (distance) C4'-P energy: -84.234 bonds (distance) P-C4' energy: -73.446 flat angles C4'-P-C4' energy: -90.362 flat angles P-C4'-P energy: -61.680 tors. eta vs tors. theta energy: -133.081 Dist. restrs. and SS energy: 45.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1275.973927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.973927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.512544 (E_RNA) where: Base-Base interactions energy: -893.876 where: short stacking energy: -378.524 Base-Backbone interact. energy: -1.903 local terms energy: -418.734485 where: bonds (distance) C4'-P energy: -80.965 bonds (distance) P-C4' energy: -78.249 flat angles C4'-P-C4' energy: -89.840 flat angles P-C4'-P energy: -55.031 tors. eta vs tors. theta energy: -114.650 Dist. restrs. and SS energy: 38.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1247.991882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.991882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.546670 (E_RNA) where: Base-Base interactions energy: -879.680 where: short stacking energy: -375.931 Base-Backbone interact. energy: -2.736 local terms energy: -409.131360 where: bonds (distance) C4'-P energy: -69.427 bonds (distance) P-C4' energy: -71.711 flat angles C4'-P-C4' energy: -83.077 flat angles P-C4'-P energy: -67.845 tors. eta vs tors. theta energy: -117.071 Dist. restrs. and SS energy: 43.555 (S_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: 284 Temperature: 1.250000 Total energy: -1212.916386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.916386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.156032 (E_RNA) where: Base-Base interactions energy: -877.545 where: short stacking energy: -360.530 Base-Backbone interact. energy: -2.287 local terms energy: -379.323413 where: bonds (distance) C4'-P energy: -75.117 bonds (distance) P-C4' energy: -72.340 flat angles C4'-P-C4' energy: -73.980 flat angles P-C4'-P energy: -48.180 tors. eta vs tors. theta energy: -109.707 Dist. restrs. and SS energy: 46.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1140.864083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.864083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.753033 (E_RNA) where: Base-Base interactions energy: -800.912 where: short stacking energy: -331.684 Base-Backbone interact. energy: 2.610 local terms energy: -386.450917 where: bonds (distance) C4'-P energy: -85.224 bonds (distance) P-C4' energy: -65.672 flat angles C4'-P-C4' energy: -88.768 flat angles P-C4'-P energy: -50.705 tors. eta vs tors. theta energy: -96.083 Dist. restrs. and SS energy: 43.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -874.108756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.108756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.775379 (E_RNA) where: Base-Base interactions energy: -618.833 where: short stacking energy: -249.073 Base-Backbone interact. energy: 1.443 local terms energy: -323.385234 where: bonds (distance) C4'-P energy: -76.830 bonds (distance) P-C4' energy: -65.519 flat angles C4'-P-C4' energy: -63.993 flat angles P-C4'-P energy: -55.144 tors. eta vs tors. theta energy: -61.899 Dist. restrs. and SS energy: 66.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1496.878762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.878762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.887193 (E_RNA) where: Base-Base interactions energy: -1046.973 where: short stacking energy: -452.269 Base-Backbone interact. energy: -1.676 local terms energy: -495.238547 where: bonds (distance) C4'-P energy: -88.422 bonds (distance) P-C4' energy: -91.254 flat angles C4'-P-C4' energy: -99.823 flat angles P-C4'-P energy: -71.514 tors. eta vs tors. theta energy: -144.226 Dist. restrs. and SS energy: 47.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1467.868060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.868060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.192124 (E_RNA) where: Base-Base interactions energy: -1009.846 where: short stacking energy: -438.290 Base-Backbone interact. energy: -0.517 local terms energy: -504.828483 where: bonds (distance) C4'-P energy: -105.121 bonds (distance) P-C4' energy: -90.413 flat angles C4'-P-C4' energy: -99.920 flat angles P-C4'-P energy: -73.248 tors. eta vs tors. theta energy: -136.127 Dist. restrs. and SS energy: 47.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1434.474442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.474442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.688611 (E_RNA) where: Base-Base interactions energy: -1021.465 where: short stacking energy: -433.924 Base-Backbone interact. energy: -1.215 local terms energy: -458.008826 where: bonds (distance) C4'-P energy: -86.523 bonds (distance) P-C4' energy: -89.299 flat angles C4'-P-C4' energy: -97.655 flat angles P-C4'-P energy: -44.589 tors. eta vs tors. theta energy: -139.943 Dist. restrs. and SS energy: 46.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1395.215192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.215192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.708266 (E_RNA) where: Base-Base interactions energy: -986.548 where: short stacking energy: -418.295 Base-Backbone interact. energy: -0.556 local terms energy: -450.604972 where: bonds (distance) C4'-P energy: -75.230 bonds (distance) P-C4' energy: -92.666 flat angles C4'-P-C4' energy: -93.030 flat angles P-C4'-P energy: -59.538 tors. eta vs tors. theta energy: -130.140 Dist. restrs. and SS energy: 42.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1345.880998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.880998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.020844 (E_RNA) where: Base-Base interactions energy: -959.309 where: short stacking energy: -398.264 Base-Backbone interact. energy: 0.711 local terms energy: -430.422190 where: bonds (distance) C4'-P energy: -81.543 bonds (distance) P-C4' energy: -81.264 flat angles C4'-P-C4' energy: -80.349 flat angles P-C4'-P energy: -64.087 tors. eta vs tors. theta energy: -123.179 Dist. restrs. and SS energy: 43.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1293.583176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.583176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.076841 (E_RNA) where: Base-Base interactions energy: -919.677 where: short stacking energy: -385.247 Base-Backbone interact. energy: -2.059 local terms energy: -415.341214 where: bonds (distance) C4'-P energy: -78.507 bonds (distance) P-C4' energy: -80.906 flat angles C4'-P-C4' energy: -85.686 flat angles P-C4'-P energy: -57.627 tors. eta vs tors. theta energy: -112.615 Dist. restrs. and SS energy: 43.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1282.141201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.141201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.599442 (E_RNA) where: Base-Base interactions energy: -904.766 where: short stacking energy: -358.639 Base-Backbone interact. energy: -3.116 local terms energy: -419.716767 where: bonds (distance) C4'-P energy: -73.145 bonds (distance) P-C4' energy: -95.189 flat angles C4'-P-C4' energy: -88.645 flat angles P-C4'-P energy: -56.189 tors. eta vs tors. theta energy: -106.548 Dist. restrs. and SS energy: 45.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1210.881962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.881962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.240716 (E_RNA) where: Base-Base interactions energy: -847.539 where: short stacking energy: -356.022 Base-Backbone interact. energy: 3.819 local terms energy: -408.520512 where: bonds (distance) C4'-P energy: -75.267 bonds (distance) P-C4' energy: -71.597 flat angles C4'-P-C4' energy: -97.515 flat angles P-C4'-P energy: -58.038 tors. eta vs tors. theta energy: -106.103 Dist. restrs. and SS energy: 41.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1106.099383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.099383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.641928 (E_RNA) where: Base-Base interactions energy: -783.487 where: short stacking energy: -324.565 Base-Backbone interact. energy: -0.398 local terms energy: -362.757046 where: bonds (distance) C4'-P energy: -73.410 bonds (distance) P-C4' energy: -82.463 flat angles C4'-P-C4' energy: -74.290 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -92.040 Dist. restrs. and SS energy: 40.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -936.309871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.309871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.323109 (E_RNA) where: Base-Base interactions energy: -679.750 where: short stacking energy: -289.602 Base-Backbone interact. energy: -2.075 local terms energy: -313.498117 where: bonds (distance) C4'-P energy: -58.539 bonds (distance) P-C4' energy: -55.855 flat angles C4'-P-C4' energy: -74.761 flat angles P-C4'-P energy: -50.859 tors. eta vs tors. theta energy: -73.485 Dist. restrs. and SS energy: 59.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1497.143170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.143170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.104324 (E_RNA) where: Base-Base interactions energy: -1055.189 where: short stacking energy: -452.741 Base-Backbone interact. energy: -2.238 local terms energy: -485.677224 where: bonds (distance) C4'-P energy: -79.985 bonds (distance) P-C4' energy: -90.117 flat angles C4'-P-C4' energy: -102.009 flat angles P-C4'-P energy: -72.208 tors. eta vs tors. theta energy: -141.358 Dist. restrs. and SS energy: 45.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1459.772307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.772307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.949756 (E_RNA) where: Base-Base interactions energy: -1030.179 where: short stacking energy: -447.470 Base-Backbone interact. energy: 0.295 local terms energy: -480.065725 where: bonds (distance) C4'-P energy: -95.869 bonds (distance) P-C4' energy: -76.974 flat angles C4'-P-C4' energy: -97.559 flat angles P-C4'-P energy: -70.902 tors. eta vs tors. theta energy: -138.761 Dist. restrs. and SS energy: 50.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1442.015358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.015358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.967012 (E_RNA) where: Base-Base interactions energy: -1011.619 where: short stacking energy: -452.907 Base-Backbone interact. energy: 1.041 local terms energy: -477.389564 where: bonds (distance) C4'-P energy: -85.973 bonds (distance) P-C4' energy: -83.792 flat angles C4'-P-C4' energy: -94.137 flat angles P-C4'-P energy: -67.386 tors. eta vs tors. theta energy: -146.101 Dist. restrs. and SS energy: 45.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1423.546882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.546882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.733147 (E_RNA) where: Base-Base interactions energy: -1004.538 where: short stacking energy: -424.660 Base-Backbone interact. energy: -2.937 local terms energy: -458.258582 where: bonds (distance) C4'-P energy: -78.015 bonds (distance) P-C4' energy: -96.103 flat angles C4'-P-C4' energy: -95.657 flat angles P-C4'-P energy: -62.105 tors. eta vs tors. theta energy: -126.379 Dist. restrs. and SS energy: 42.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1375.259957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.259957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.394869 (E_RNA) where: Base-Base interactions energy: -977.006 where: short stacking energy: -421.059 Base-Backbone interact. energy: -3.040 local terms energy: -437.348955 where: bonds (distance) C4'-P energy: -84.959 bonds (distance) P-C4' energy: -78.901 flat angles C4'-P-C4' energy: -92.023 flat angles P-C4'-P energy: -58.412 tors. eta vs tors. theta energy: -123.053 Dist. restrs. and SS energy: 42.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1292.314472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.314472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.397978 (E_RNA) where: Base-Base interactions energy: -920.844 where: short stacking energy: -383.577 Base-Backbone interact. energy: -0.624 local terms energy: -416.930125 where: bonds (distance) C4'-P energy: -72.795 bonds (distance) P-C4' energy: -76.897 flat angles C4'-P-C4' energy: -92.573 flat angles P-C4'-P energy: -56.335 tors. eta vs tors. theta energy: -118.331 Dist. restrs. and SS energy: 46.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1269.311824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.311824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.688458 (E_RNA) where: Base-Base interactions energy: -896.053 where: short stacking energy: -370.308 Base-Backbone interact. energy: -0.520 local terms energy: -412.115836 where: bonds (distance) C4'-P energy: -74.246 bonds (distance) P-C4' energy: -78.898 flat angles C4'-P-C4' energy: -96.418 flat angles P-C4'-P energy: -49.044 tors. eta vs tors. theta energy: -113.510 Dist. restrs. and SS energy: 39.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1238.140547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.140547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.412369 (E_RNA) where: Base-Base interactions energy: -871.092 where: short stacking energy: -372.518 Base-Backbone interact. energy: -0.385 local terms energy: -408.935212 where: bonds (distance) C4'-P energy: -79.091 bonds (distance) P-C4' energy: -77.494 flat angles C4'-P-C4' energy: -77.705 flat angles P-C4'-P energy: -55.761 tors. eta vs tors. theta energy: -118.884 Dist. restrs. and SS energy: 42.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1123.878859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.878859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.444196 (E_RNA) where: Base-Base interactions energy: -796.384 where: short stacking energy: -318.100 Base-Backbone interact. energy: 0.747 local terms energy: -373.807255 where: bonds (distance) C4'-P energy: -63.235 bonds (distance) P-C4' energy: -78.073 flat angles C4'-P-C4' energy: -79.469 flat angles P-C4'-P energy: -56.091 tors. eta vs tors. theta energy: -96.938 Dist. restrs. and SS energy: 45.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -956.829173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.829173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.556053 (E_RNA) where: Base-Base interactions energy: -676.722 where: short stacking energy: -257.286 Base-Backbone interact. energy: 1.244 local terms energy: -328.078076 where: bonds (distance) C4'-P energy: -65.448 bonds (distance) P-C4' energy: -80.506 flat angles C4'-P-C4' energy: -79.648 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -70.148 Dist. restrs. and SS energy: 46.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1499.638527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.638527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.311996 (E_RNA) where: Base-Base interactions energy: -1034.551 where: short stacking energy: -451.644 Base-Backbone interact. energy: -1.795 local terms energy: -504.966633 where: bonds (distance) C4'-P energy: -96.083 bonds (distance) P-C4' energy: -90.919 flat angles C4'-P-C4' energy: -102.492 flat angles P-C4'-P energy: -73.879 tors. eta vs tors. theta energy: -141.593 Dist. restrs. and SS energy: 41.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1461.944394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.944394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.010617 (E_RNA) where: Base-Base interactions energy: -1031.370 where: short stacking energy: -448.665 Base-Backbone interact. energy: -0.268 local terms energy: -476.372738 where: bonds (distance) C4'-P energy: -80.966 bonds (distance) P-C4' energy: -82.959 flat angles C4'-P-C4' energy: -100.100 flat angles P-C4'-P energy: -72.762 tors. eta vs tors. theta energy: -139.586 Dist. restrs. and SS energy: 46.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1455.631268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.631268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.651218 (E_RNA) where: Base-Base interactions energy: -1017.236 where: short stacking energy: -440.309 Base-Backbone interact. energy: -2.719 local terms energy: -480.696283 where: bonds (distance) C4'-P energy: -76.579 bonds (distance) P-C4' energy: -92.881 flat angles C4'-P-C4' energy: -104.223 flat angles P-C4'-P energy: -63.329 tors. eta vs tors. theta energy: -143.686 Dist. restrs. and SS energy: 45.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1405.138140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.138140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.979580 (E_RNA) where: Base-Base interactions energy: -1008.700 where: short stacking energy: -418.143 Base-Backbone interact. energy: -1.496 local terms energy: -440.782888 where: bonds (distance) C4'-P energy: -75.372 bonds (distance) P-C4' energy: -79.973 flat angles C4'-P-C4' energy: -90.373 flat angles P-C4'-P energy: -64.559 tors. eta vs tors. theta energy: -130.506 Dist. restrs. and SS energy: 45.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1382.575171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.575171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.660515 (E_RNA) where: Base-Base interactions energy: -980.576 where: short stacking energy: -421.878 Base-Backbone interact. energy: -2.316 local terms energy: -445.768822 where: bonds (distance) C4'-P energy: -75.061 bonds (distance) P-C4' energy: -73.881 flat angles C4'-P-C4' energy: -99.819 flat angles P-C4'-P energy: -61.136 tors. eta vs tors. theta energy: -135.871 Dist. restrs. and SS energy: 46.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1298.812623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.812623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.032372 (E_RNA) where: Base-Base interactions energy: -925.041 where: short stacking energy: -393.429 Base-Backbone interact. energy: 0.066 local terms energy: -416.057374 where: bonds (distance) C4'-P energy: -80.880 bonds (distance) P-C4' energy: -73.834 flat angles C4'-P-C4' energy: -81.961 flat angles P-C4'-P energy: -58.086 tors. eta vs tors. theta energy: -121.297 Dist. restrs. and SS energy: 42.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1270.027926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.027926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.356882 (E_RNA) where: Base-Base interactions energy: -909.661 where: short stacking energy: -379.800 Base-Backbone interact. energy: -1.688 local terms energy: -404.007734 where: bonds (distance) C4'-P energy: -74.408 bonds (distance) P-C4' energy: -75.503 flat angles C4'-P-C4' energy: -87.160 flat angles P-C4'-P energy: -50.649 tors. eta vs tors. theta energy: -116.287 Dist. restrs. and SS energy: 45.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1227.716783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.716783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.451284 (E_RNA) where: Base-Base interactions energy: -857.062 where: short stacking energy: -345.842 Base-Backbone interact. energy: 2.193 local terms energy: -419.582395 where: bonds (distance) C4'-P energy: -79.118 bonds (distance) P-C4' energy: -80.453 flat angles C4'-P-C4' energy: -91.726 flat angles P-C4'-P energy: -59.069 tors. eta vs tors. theta energy: -109.216 Dist. restrs. and SS energy: 46.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1140.782906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.782906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.732472 (E_RNA) where: Base-Base interactions energy: -782.777 where: short stacking energy: -334.442 Base-Backbone interact. energy: -0.288 local terms energy: -400.667054 where: bonds (distance) C4'-P energy: -67.453 bonds (distance) P-C4' energy: -71.055 flat angles C4'-P-C4' energy: -92.575 flat angles P-C4'-P energy: -65.248 tors. eta vs tors. theta energy: -104.336 Dist. restrs. and SS energy: 42.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -887.962074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.962074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.229629 (E_RNA) where: Base-Base interactions energy: -607.529 where: short stacking energy: -243.099 Base-Backbone interact. energy: -1.110 local terms energy: -331.590284 where: bonds (distance) C4'-P energy: -73.240 bonds (distance) P-C4' energy: -76.519 flat angles C4'-P-C4' energy: -72.846 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -74.052 Dist. restrs. and SS energy: 52.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1524.961310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.961310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.419764 (E_RNA) where: Base-Base interactions energy: -1070.212 where: short stacking energy: -463.535 Base-Backbone interact. energy: -1.997 local terms energy: -502.210775 where: bonds (distance) C4'-P energy: -88.899 bonds (distance) P-C4' energy: -92.175 flat angles C4'-P-C4' energy: -104.218 flat angles P-C4'-P energy: -72.325 tors. eta vs tors. theta energy: -144.593 Dist. restrs. and SS energy: 49.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1456.979045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.979045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.513215 (E_RNA) where: Base-Base interactions energy: -1011.460 where: short stacking energy: -433.541 Base-Backbone interact. energy: -2.039 local terms energy: -485.014881 where: bonds (distance) C4'-P energy: -83.340 bonds (distance) P-C4' energy: -87.160 flat angles C4'-P-C4' energy: -103.847 flat angles P-C4'-P energy: -75.400 tors. eta vs tors. theta energy: -135.268 Dist. restrs. and SS energy: 41.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1446.776703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.776703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.814462 (E_RNA) where: Base-Base interactions energy: -1009.389 where: short stacking energy: -422.884 Base-Backbone interact. energy: -3.146 local terms energy: -481.278925 where: bonds (distance) C4'-P energy: -86.332 bonds (distance) P-C4' energy: -92.988 flat angles C4'-P-C4' energy: -96.537 flat angles P-C4'-P energy: -70.130 tors. eta vs tors. theta energy: -135.292 Dist. restrs. and SS energy: 47.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1391.346986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.346986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.983592 (E_RNA) where: Base-Base interactions energy: -984.894 where: short stacking energy: -436.350 Base-Backbone interact. energy: -1.775 local terms energy: -451.314763 where: bonds (distance) C4'-P energy: -63.242 bonds (distance) P-C4' energy: -85.114 flat angles C4'-P-C4' energy: -96.934 flat angles P-C4'-P energy: -63.979 tors. eta vs tors. theta energy: -142.045 Dist. restrs. and SS energy: 46.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1374.954257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.954257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.713179 (E_RNA) where: Base-Base interactions energy: -974.575 where: short stacking energy: -411.710 Base-Backbone interact. energy: -2.637 local terms energy: -442.501670 where: bonds (distance) C4'-P energy: -72.590 bonds (distance) P-C4' energy: -93.128 flat angles C4'-P-C4' energy: -91.374 flat angles P-C4'-P energy: -58.171 tors. eta vs tors. theta energy: -127.240 Dist. restrs. and SS energy: 44.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1310.454972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.454972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.399180 (E_RNA) where: Base-Base interactions energy: -908.207 where: short stacking energy: -392.893 Base-Backbone interact. energy: 1.251 local terms energy: -445.443512 where: bonds (distance) C4'-P energy: -80.380 bonds (distance) P-C4' energy: -93.624 flat angles C4'-P-C4' energy: -94.123 flat angles P-C4'-P energy: -51.474 tors. eta vs tors. theta energy: -125.842 Dist. restrs. and SS energy: 41.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1283.230833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.230833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.018100 (E_RNA) where: Base-Base interactions energy: -918.838 where: short stacking energy: -369.502 Base-Backbone interact. energy: 3.826 local terms energy: -412.006038 where: bonds (distance) C4'-P energy: -84.552 bonds (distance) P-C4' energy: -75.481 flat angles C4'-P-C4' energy: -95.427 flat angles P-C4'-P energy: -54.947 tors. eta vs tors. theta energy: -101.599 Dist. restrs. and SS energy: 43.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1208.569345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.569345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.729406 (E_RNA) where: Base-Base interactions energy: -879.584 where: short stacking energy: -361.825 Base-Backbone interact. energy: -1.208 local terms energy: -378.937529 where: bonds (distance) C4'-P energy: -77.841 bonds (distance) P-C4' energy: -70.439 flat angles C4'-P-C4' energy: -81.402 flat angles P-C4'-P energy: -42.877 tors. eta vs tors. theta energy: -106.378 Dist. restrs. and SS energy: 51.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1070.666277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.666277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.208073 (E_RNA) where: Base-Base interactions energy: -767.775 where: short stacking energy: -326.755 Base-Backbone interact. energy: -0.434 local terms energy: -354.998577 where: bonds (distance) C4'-P energy: -67.589 bonds (distance) P-C4' energy: -53.740 flat angles C4'-P-C4' energy: -84.676 flat angles P-C4'-P energy: -57.474 tors. eta vs tors. theta energy: -91.520 Dist. restrs. and SS energy: 52.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -903.542839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.542839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.076076 (E_RNA) where: Base-Base interactions energy: -655.113 where: short stacking energy: -260.735 Base-Backbone interact. energy: 3.013 local terms energy: -306.976859 where: bonds (distance) C4'-P energy: -55.763 bonds (distance) P-C4' energy: -74.431 flat angles C4'-P-C4' energy: -64.011 flat angles P-C4'-P energy: -51.463 tors. eta vs tors. theta energy: -61.309 Dist. restrs. and SS energy: 55.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1506.201208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.201208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.955100 (E_RNA) where: Base-Base interactions energy: -1059.291 where: short stacking energy: -472.536 Base-Backbone interact. energy: -0.305 local terms energy: -492.359176 where: bonds (distance) C4'-P energy: -83.982 bonds (distance) P-C4' energy: -95.698 flat angles C4'-P-C4' energy: -103.371 flat angles P-C4'-P energy: -74.424 tors. eta vs tors. theta energy: -134.884 Dist. restrs. and SS energy: 45.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1472.692506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.692506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.955406 (E_RNA) where: Base-Base interactions energy: -1031.624 where: short stacking energy: -447.860 Base-Backbone interact. energy: -1.636 local terms energy: -482.695059 where: bonds (distance) C4'-P energy: -100.396 bonds (distance) P-C4' energy: -93.116 flat angles C4'-P-C4' energy: -90.330 flat angles P-C4'-P energy: -71.965 tors. eta vs tors. theta energy: -126.888 Dist. restrs. and SS energy: 43.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1455.466525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.466525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.196233 (E_RNA) where: Base-Base interactions energy: -1006.041 where: short stacking energy: -437.258 Base-Backbone interact. energy: -2.525 local terms energy: -495.630628 where: bonds (distance) C4'-P energy: -89.722 bonds (distance) P-C4' energy: -91.007 flat angles C4'-P-C4' energy: -104.493 flat angles P-C4'-P energy: -78.837 tors. eta vs tors. theta energy: -131.570 Dist. restrs. and SS energy: 48.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1412.067964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.067964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.144834 (E_RNA) where: Base-Base interactions energy: -986.682 where: short stacking energy: -440.111 Base-Backbone interact. energy: -1.406 local terms energy: -467.056386 where: bonds (distance) C4'-P energy: -76.398 bonds (distance) P-C4' energy: -92.233 flat angles C4'-P-C4' energy: -101.067 flat angles P-C4'-P energy: -58.118 tors. eta vs tors. theta energy: -139.240 Dist. restrs. and SS energy: 43.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1350.705894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.705894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.019624 (E_RNA) where: Base-Base interactions energy: -951.576 where: short stacking energy: -410.594 Base-Backbone interact. energy: -1.036 local terms energy: -446.407706 where: bonds (distance) C4'-P energy: -73.315 bonds (distance) P-C4' energy: -92.970 flat angles C4'-P-C4' energy: -97.560 flat angles P-C4'-P energy: -59.779 tors. eta vs tors. theta energy: -122.784 Dist. restrs. and SS energy: 48.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1293.647339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.647339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.216656 (E_RNA) where: Base-Base interactions energy: -905.038 where: short stacking energy: -372.178 Base-Backbone interact. energy: 2.715 local terms energy: -432.893303 where: bonds (distance) C4'-P energy: -73.825 bonds (distance) P-C4' energy: -96.800 flat angles C4'-P-C4' energy: -84.073 flat angles P-C4'-P energy: -60.819 tors. eta vs tors. theta energy: -117.376 Dist. restrs. and SS energy: 41.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1254.489441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.489441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.650540 (E_RNA) where: Base-Base interactions energy: -871.140 where: short stacking energy: -388.701 Base-Backbone interact. energy: -1.945 local terms energy: -424.565421 where: bonds (distance) C4'-P energy: -74.414 bonds (distance) P-C4' energy: -75.834 flat angles C4'-P-C4' energy: -88.586 flat angles P-C4'-P energy: -60.402 tors. eta vs tors. theta energy: -125.329 Dist. restrs. and SS energy: 43.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1231.161042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.161042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.811788 (E_RNA) where: Base-Base interactions energy: -861.468 where: short stacking energy: -342.712 Base-Backbone interact. energy: -2.087 local terms energy: -412.257092 where: bonds (distance) C4'-P energy: -81.424 bonds (distance) P-C4' energy: -85.679 flat angles C4'-P-C4' energy: -95.802 flat angles P-C4'-P energy: -53.095 tors. eta vs tors. theta energy: -96.256 Dist. restrs. and SS energy: 44.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1098.234447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.234447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.460090 (E_RNA) where: Base-Base interactions energy: -783.486 where: short stacking energy: -311.145 Base-Backbone interact. energy: -1.675 local terms energy: -354.298890 where: bonds (distance) C4'-P energy: -69.584 bonds (distance) P-C4' energy: -71.079 flat angles C4'-P-C4' energy: -76.982 flat angles P-C4'-P energy: -45.390 tors. eta vs tors. theta energy: -91.264 Dist. restrs. and SS energy: 41.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -903.163193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.163193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.455817 (E_RNA) where: Base-Base interactions energy: -636.698 where: short stacking energy: -250.840 Base-Backbone interact. energy: 3.955 local terms energy: -321.712867 where: bonds (distance) C4'-P energy: -73.057 bonds (distance) P-C4' energy: -80.263 flat angles C4'-P-C4' energy: -67.512 flat angles P-C4'-P energy: -45.190 tors. eta vs tors. theta energy: -55.691 Dist. restrs. and SS energy: 51.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1481.832310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.832310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.145996 (E_RNA) where: Base-Base interactions energy: -1023.337 where: short stacking energy: -445.678 Base-Backbone interact. energy: -1.793 local terms energy: -501.015167 where: bonds (distance) C4'-P energy: -85.314 bonds (distance) P-C4' energy: -88.403 flat angles C4'-P-C4' energy: -106.449 flat angles P-C4'-P energy: -76.119 tors. eta vs tors. theta energy: -144.731 Dist. restrs. and SS energy: 44.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1448.124948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.124948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.582840 (E_RNA) where: Base-Base interactions energy: -1003.651 where: short stacking energy: -414.709 Base-Backbone interact. energy: -2.269 local terms energy: -485.663102 where: bonds (distance) C4'-P energy: -88.934 bonds (distance) P-C4' energy: -96.068 flat angles C4'-P-C4' energy: -100.101 flat angles P-C4'-P energy: -73.583 tors. eta vs tors. theta energy: -126.978 Dist. restrs. and SS energy: 43.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1442.651442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.651442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.986063 (E_RNA) where: Base-Base interactions energy: -1015.146 where: short stacking energy: -442.366 Base-Backbone interact. energy: -1.981 local terms energy: -469.859105 where: bonds (distance) C4'-P energy: -78.579 bonds (distance) P-C4' energy: -90.816 flat angles C4'-P-C4' energy: -97.410 flat angles P-C4'-P energy: -71.182 tors. eta vs tors. theta energy: -131.871 Dist. restrs. and SS energy: 44.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1406.587773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.587773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.613497 (E_RNA) where: Base-Base interactions energy: -970.778 where: short stacking energy: -411.771 Base-Backbone interact. energy: 0.218 local terms energy: -478.054116 where: bonds (distance) C4'-P energy: -80.812 bonds (distance) P-C4' energy: -90.057 flat angles C4'-P-C4' energy: -98.987 flat angles P-C4'-P energy: -76.504 tors. eta vs tors. theta energy: -131.694 Dist. restrs. and SS energy: 42.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1385.515164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.515164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.689417 (E_RNA) where: Base-Base interactions energy: -975.076 where: short stacking energy: -421.290 Base-Backbone interact. energy: 1.735 local terms energy: -457.348634 where: bonds (distance) C4'-P energy: -80.979 bonds (distance) P-C4' energy: -83.252 flat angles C4'-P-C4' energy: -98.325 flat angles P-C4'-P energy: -63.410 tors. eta vs tors. theta energy: -131.383 Dist. restrs. and SS energy: 45.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1337.795500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.795500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.007971 (E_RNA) where: Base-Base interactions energy: -937.023 where: short stacking energy: -386.877 Base-Backbone interact. energy: -3.692 local terms energy: -442.293528 where: bonds (distance) C4'-P energy: -72.439 bonds (distance) P-C4' energy: -85.868 flat angles C4'-P-C4' energy: -97.416 flat angles P-C4'-P energy: -72.297 tors. eta vs tors. theta energy: -114.273 Dist. restrs. and SS energy: 45.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1293.015652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.015652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.920961 (E_RNA) where: Base-Base interactions energy: -900.160 where: short stacking energy: -367.443 Base-Backbone interact. energy: -1.743 local terms energy: -440.017631 where: bonds (distance) C4'-P energy: -74.398 bonds (distance) P-C4' energy: -89.822 flat angles C4'-P-C4' energy: -91.974 flat angles P-C4'-P energy: -61.334 tors. eta vs tors. theta energy: -122.490 Dist. restrs. and SS energy: 48.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1259.921671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.921671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.422445 (E_RNA) where: Base-Base interactions energy: -897.361 where: short stacking energy: -361.156 Base-Backbone interact. energy: 1.209 local terms energy: -407.270107 where: bonds (distance) C4'-P energy: -86.462 bonds (distance) P-C4' energy: -75.550 flat angles C4'-P-C4' energy: -78.519 flat angles P-C4'-P energy: -63.327 tors. eta vs tors. theta energy: -103.412 Dist. restrs. and SS energy: 43.501 (S_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: 290 Temperature: 1.300000 Total energy: -1130.798973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.798973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.281918 (E_RNA) where: Base-Base interactions energy: -783.646 where: short stacking energy: -321.181 Base-Backbone interact. energy: -0.383 local terms energy: -393.253536 where: bonds (distance) C4'-P energy: -69.396 bonds (distance) P-C4' energy: -75.610 flat angles C4'-P-C4' energy: -85.496 flat angles P-C4'-P energy: -65.380 tors. eta vs tors. theta energy: -97.371 Dist. restrs. and SS energy: 46.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -920.298507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.298507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.984005 (E_RNA) where: Base-Base interactions energy: -674.670 where: short stacking energy: -268.322 Base-Backbone interact. energy: -0.234 local terms energy: -295.080576 where: bonds (distance) C4'-P energy: -54.019 bonds (distance) P-C4' energy: -59.485 flat angles C4'-P-C4' energy: -66.561 flat angles P-C4'-P energy: -39.138 tors. eta vs tors. theta energy: -75.876 Dist. restrs. and SS energy: 49.685 (S_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: 291 Temperature: 0.900000 Total energy: -1482.495404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.495404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.522396 (E_RNA) where: Base-Base interactions energy: -1016.925 where: short stacking energy: -432.096 Base-Backbone interact. energy: -0.629 local terms energy: -508.968475 where: bonds (distance) C4'-P energy: -100.367 bonds (distance) P-C4' energy: -85.722 flat angles C4'-P-C4' energy: -102.786 flat angles P-C4'-P energy: -68.522 tors. eta vs tors. theta energy: -151.571 Dist. restrs. and SS energy: 44.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1456.447464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.447464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.143639 (E_RNA) where: Base-Base interactions energy: -1033.548 where: short stacking energy: -444.423 Base-Backbone interact. energy: -2.896 local terms energy: -462.699566 where: bonds (distance) C4'-P energy: -75.995 bonds (distance) P-C4' energy: -81.237 flat angles C4'-P-C4' energy: -95.416 flat angles P-C4'-P energy: -76.293 tors. eta vs tors. theta energy: -133.758 Dist. restrs. and SS energy: 42.696 (S_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: 291 Temperature: 1.000000 Total energy: -1435.365341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.365341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.919268 (E_RNA) where: Base-Base interactions energy: -1009.305 where: short stacking energy: -429.983 Base-Backbone interact. energy: -0.986 local terms energy: -471.628113 where: bonds (distance) C4'-P energy: -88.887 bonds (distance) P-C4' energy: -77.442 flat angles C4'-P-C4' energy: -92.492 flat angles P-C4'-P energy: -74.656 tors. eta vs tors. theta energy: -138.152 Dist. restrs. and SS energy: 46.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1403.682346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.682346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.295709 (E_RNA) where: Base-Base interactions energy: -966.425 where: short stacking energy: -419.646 Base-Backbone interact. energy: -1.878 local terms energy: -475.992077 where: bonds (distance) C4'-P energy: -79.743 bonds (distance) P-C4' energy: -94.726 flat angles C4'-P-C4' energy: -104.196 flat angles P-C4'-P energy: -62.076 tors. eta vs tors. theta energy: -135.251 Dist. restrs. and SS energy: 40.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1385.423621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.423621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.747056 (E_RNA) where: Base-Base interactions energy: -952.926 where: short stacking energy: -410.433 Base-Backbone interact. energy: -1.265 local terms energy: -473.555654 where: bonds (distance) C4'-P energy: -86.477 bonds (distance) P-C4' energy: -93.990 flat angles C4'-P-C4' energy: -90.920 flat angles P-C4'-P energy: -71.892 tors. eta vs tors. theta energy: -130.276 Dist. restrs. and SS energy: 42.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1307.055636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.055636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.178353 (E_RNA) where: Base-Base interactions energy: -912.033 where: short stacking energy: -375.857 Base-Backbone interact. energy: -0.552 local terms energy: -441.592569 where: bonds (distance) C4'-P energy: -86.104 bonds (distance) P-C4' energy: -79.874 flat angles C4'-P-C4' energy: -100.047 flat angles P-C4'-P energy: -57.499 tors. eta vs tors. theta energy: -118.068 Dist. restrs. and SS energy: 47.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1280.300891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.300891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.212795 (E_RNA) where: Base-Base interactions energy: -935.350 where: short stacking energy: -405.328 Base-Backbone interact. energy: -2.447 local terms energy: -386.415401 where: bonds (distance) C4'-P energy: -58.200 bonds (distance) P-C4' energy: -68.069 flat angles C4'-P-C4' energy: -88.594 flat angles P-C4'-P energy: -58.790 tors. eta vs tors. theta energy: -112.762 Dist. restrs. and SS energy: 43.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1205.274571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.274571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.466235 (E_RNA) where: Base-Base interactions energy: -870.238 where: short stacking energy: -360.580 Base-Backbone interact. energy: 5.159 local terms energy: -394.387396 where: bonds (distance) C4'-P energy: -67.656 bonds (distance) P-C4' energy: -76.499 flat angles C4'-P-C4' energy: -93.742 flat angles P-C4'-P energy: -56.692 tors. eta vs tors. theta energy: -99.798 Dist. restrs. and SS energy: 54.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1141.735736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.735736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.614409 (E_RNA) where: Base-Base interactions energy: -815.743 where: short stacking energy: -332.156 Base-Backbone interact. energy: 5.448 local terms energy: -387.319272 where: bonds (distance) C4'-P energy: -88.932 bonds (distance) P-C4' energy: -76.509 flat angles C4'-P-C4' energy: -86.373 flat angles P-C4'-P energy: -44.216 tors. eta vs tors. theta energy: -91.289 Dist. restrs. and SS energy: 55.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -978.776582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.776582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.612486 (E_RNA) where: Base-Base interactions energy: -698.877 where: short stacking energy: -288.924 Base-Backbone interact. energy: 0.202 local terms energy: -342.936964 where: bonds (distance) C4'-P energy: -63.588 bonds (distance) P-C4' energy: -80.823 flat angles C4'-P-C4' energy: -80.128 flat angles P-C4'-P energy: -48.763 tors. eta vs tors. theta energy: -69.635 Dist. restrs. and SS energy: 62.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1499.079915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.079915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.787748 (E_RNA) where: Base-Base interactions energy: -1038.529 where: short stacking energy: -454.097 Base-Backbone interact. energy: -1.466 local terms energy: -505.792921 where: bonds (distance) C4'-P energy: -96.834 bonds (distance) P-C4' energy: -92.871 flat angles C4'-P-C4' energy: -107.855 flat angles P-C4'-P energy: -70.607 tors. eta vs tors. theta energy: -137.626 Dist. restrs. and SS energy: 46.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1417.335576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.335576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.060943 (E_RNA) where: Base-Base interactions energy: -978.908 where: short stacking energy: -434.100 Base-Backbone interact. energy: 0.641 local terms energy: -476.793974 where: bonds (distance) C4'-P energy: -92.618 bonds (distance) P-C4' energy: -84.976 flat angles C4'-P-C4' energy: -104.385 flat angles P-C4'-P energy: -69.694 tors. eta vs tors. theta energy: -125.121 Dist. restrs. and SS energy: 37.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1443.454506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.454506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.662433 (E_RNA) where: Base-Base interactions energy: -1018.331 where: short stacking energy: -437.955 Base-Backbone interact. energy: -1.451 local terms energy: -474.880705 where: bonds (distance) C4'-P energy: -71.525 bonds (distance) P-C4' energy: -94.767 flat angles C4'-P-C4' energy: -104.346 flat angles P-C4'-P energy: -66.613 tors. eta vs tors. theta energy: -137.629 Dist. restrs. and SS energy: 51.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1386.408796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.408796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.942855 (E_RNA) where: Base-Base interactions energy: -979.935 where: short stacking energy: -414.916 Base-Backbone interact. energy: 2.976 local terms energy: -454.984497 where: bonds (distance) C4'-P energy: -76.973 bonds (distance) P-C4' energy: -87.913 flat angles C4'-P-C4' energy: -95.409 flat angles P-C4'-P energy: -65.661 tors. eta vs tors. theta energy: -129.028 Dist. restrs. and SS energy: 45.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1342.819659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.819659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.646251 (E_RNA) where: Base-Base interactions energy: -942.236 where: short stacking energy: -406.686 Base-Backbone interact. energy: -0.777 local terms energy: -450.633714 where: bonds (distance) C4'-P energy: -68.908 bonds (distance) P-C4' energy: -89.192 flat angles C4'-P-C4' energy: -99.085 flat angles P-C4'-P energy: -72.393 tors. eta vs tors. theta energy: -121.056 Dist. restrs. and SS energy: 50.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1300.238233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.238233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.670900 (E_RNA) where: Base-Base interactions energy: -928.444 where: short stacking energy: -390.658 Base-Backbone interact. energy: -1.244 local terms energy: -417.982294 where: bonds (distance) C4'-P energy: -85.389 bonds (distance) P-C4' energy: -70.024 flat angles C4'-P-C4' energy: -86.850 flat angles P-C4'-P energy: -45.223 tors. eta vs tors. theta energy: -130.497 Dist. restrs. and SS energy: 47.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1251.903189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.903189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.627454 (E_RNA) where: Base-Base interactions energy: -904.866 where: short stacking energy: -376.239 Base-Backbone interact. energy: 4.652 local terms energy: -398.413288 where: bonds (distance) C4'-P energy: -81.661 bonds (distance) P-C4' energy: -80.073 flat angles C4'-P-C4' energy: -83.317 flat angles P-C4'-P energy: -42.374 tors. eta vs tors. theta energy: -110.989 Dist. restrs. and SS energy: 46.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1221.602274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.602274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.437266 (E_RNA) where: Base-Base interactions energy: -872.733 where: short stacking energy: -351.740 Base-Backbone interact. energy: 2.601 local terms energy: -392.304777 where: bonds (distance) C4'-P energy: -78.663 bonds (distance) P-C4' energy: -81.805 flat angles C4'-P-C4' energy: -76.377 flat angles P-C4'-P energy: -58.237 tors. eta vs tors. theta energy: -97.222 Dist. restrs. and SS energy: 40.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1175.131040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.131040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.906569 (E_RNA) where: Base-Base interactions energy: -816.610 where: short stacking energy: -338.405 Base-Backbone interact. energy: 1.532 local terms energy: -407.828464 where: bonds (distance) C4'-P energy: -76.148 bonds (distance) P-C4' energy: -76.517 flat angles C4'-P-C4' energy: -93.384 flat angles P-C4'-P energy: -62.183 tors. eta vs tors. theta energy: -99.597 Dist. restrs. and SS energy: 47.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -987.575746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.575746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.048206 (E_RNA) where: Base-Base interactions energy: -710.232 where: short stacking energy: -287.830 Base-Backbone interact. energy: -1.439 local terms energy: -328.376857 where: bonds (distance) C4'-P energy: -76.819 bonds (distance) P-C4' energy: -69.834 flat angles C4'-P-C4' energy: -67.374 flat angles P-C4'-P energy: -38.053 tors. eta vs tors. theta energy: -76.297 Dist. restrs. and SS energy: 52.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1510.074733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.074733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.335154 (E_RNA) where: Base-Base interactions energy: -1063.400 where: short stacking energy: -453.509 Base-Backbone interact. energy: -1.145 local terms energy: -491.790122 where: bonds (distance) C4'-P energy: -98.545 bonds (distance) P-C4' energy: -90.630 flat angles C4'-P-C4' energy: -99.858 flat angles P-C4'-P energy: -71.470 tors. eta vs tors. theta energy: -131.288 Dist. restrs. and SS energy: 46.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1466.860034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.860034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.300214 (E_RNA) where: Base-Base interactions energy: -1024.629 where: short stacking energy: -440.454 Base-Backbone interact. energy: 2.321 local terms energy: -491.991813 where: bonds (distance) C4'-P energy: -81.867 bonds (distance) P-C4' energy: -99.452 flat angles C4'-P-C4' energy: -107.784 flat angles P-C4'-P energy: -73.536 tors. eta vs tors. theta energy: -129.353 Dist. restrs. and SS energy: 47.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1393.687277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.687277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.947633 (E_RNA) where: Base-Base interactions energy: -971.630 where: short stacking energy: -416.660 Base-Backbone interact. energy: -1.551 local terms energy: -459.766476 where: bonds (distance) C4'-P energy: -80.348 bonds (distance) P-C4' energy: -82.622 flat angles C4'-P-C4' energy: -98.761 flat angles P-C4'-P energy: -74.544 tors. eta vs tors. theta energy: -123.492 Dist. restrs. and SS energy: 39.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1407.810489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.810489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.241972 (E_RNA) where: Base-Base interactions energy: -981.241 where: short stacking energy: -436.223 Base-Backbone interact. energy: 0.769 local terms energy: -468.769909 where: bonds (distance) C4'-P energy: -93.721 bonds (distance) P-C4' energy: -73.827 flat angles C4'-P-C4' energy: -103.311 flat angles P-C4'-P energy: -61.844 tors. eta vs tors. theta energy: -136.067 Dist. restrs. and SS energy: 41.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1325.215492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.215492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.628100 (E_RNA) where: Base-Base interactions energy: -924.117 where: short stacking energy: -407.308 Base-Backbone interact. energy: -1.455 local terms energy: -444.055788 where: bonds (distance) C4'-P energy: -75.306 bonds (distance) P-C4' energy: -80.455 flat angles C4'-P-C4' energy: -93.871 flat angles P-C4'-P energy: -65.477 tors. eta vs tors. theta energy: -128.948 Dist. restrs. and SS energy: 44.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1310.265519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.265519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.219467 (E_RNA) where: Base-Base interactions energy: -937.903 where: short stacking energy: -381.850 Base-Backbone interact. energy: -2.391 local terms energy: -415.925527 where: bonds (distance) C4'-P energy: -78.394 bonds (distance) P-C4' energy: -75.254 flat angles C4'-P-C4' energy: -84.561 flat angles P-C4'-P energy: -55.504 tors. eta vs tors. theta energy: -122.213 Dist. restrs. and SS energy: 45.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1250.341513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.341513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.399517 (E_RNA) where: Base-Base interactions energy: -869.475 where: short stacking energy: -354.603 Base-Backbone interact. energy: 2.085 local terms energy: -421.009171 where: bonds (distance) C4'-P energy: -72.876 bonds (distance) P-C4' energy: -73.762 flat angles C4'-P-C4' energy: -93.974 flat angles P-C4'-P energy: -60.103 tors. eta vs tors. theta energy: -120.294 Dist. restrs. and SS energy: 38.058 (S_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: 293 Temperature: 1.250000 Total energy: -1182.261018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.261018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.040432 (E_RNA) where: Base-Base interactions energy: -821.194 where: short stacking energy: -361.105 Base-Backbone interact. energy: 0.757 local terms energy: -403.603463 where: bonds (distance) C4'-P energy: -68.956 bonds (distance) P-C4' energy: -70.472 flat angles C4'-P-C4' energy: -92.233 flat angles P-C4'-P energy: -60.254 tors. eta vs tors. theta energy: -111.689 Dist. restrs. and SS energy: 41.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1195.437464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.437464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.180593 (E_RNA) where: Base-Base interactions energy: -864.823 where: short stacking energy: -355.046 Base-Backbone interact. energy: 1.058 local terms energy: -374.416150 where: bonds (distance) C4'-P energy: -74.480 bonds (distance) P-C4' energy: -74.294 flat angles C4'-P-C4' energy: -76.742 flat angles P-C4'-P energy: -46.581 tors. eta vs tors. theta energy: -102.319 Dist. restrs. and SS energy: 42.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -935.875368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.875368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.264555 (E_RNA) where: Base-Base interactions energy: -645.360 where: short stacking energy: -272.125 Base-Backbone interact. energy: 0.991 local terms energy: -335.895166 where: bonds (distance) C4'-P energy: -63.518 bonds (distance) P-C4' energy: -74.858 flat angles C4'-P-C4' energy: -73.924 flat angles P-C4'-P energy: -50.235 tors. eta vs tors. theta energy: -73.360 Dist. restrs. and SS energy: 44.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1527.817327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.817327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.976461 (E_RNA) where: Base-Base interactions energy: -1061.178 where: short stacking energy: -444.819 Base-Backbone interact. energy: -1.506 local terms energy: -507.292035 where: bonds (distance) C4'-P energy: -100.427 bonds (distance) P-C4' energy: -93.328 flat angles C4'-P-C4' energy: -108.261 flat angles P-C4'-P energy: -69.814 tors. eta vs tors. theta energy: -135.463 Dist. restrs. and SS energy: 42.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1475.374445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.374445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.492033 (E_RNA) where: Base-Base interactions energy: -1029.075 where: short stacking energy: -441.445 Base-Backbone interact. energy: -1.144 local terms energy: -495.272688 where: bonds (distance) C4'-P energy: -79.321 bonds (distance) P-C4' energy: -95.006 flat angles C4'-P-C4' energy: -106.083 flat angles P-C4'-P energy: -69.943 tors. eta vs tors. theta energy: -144.920 Dist. restrs. and SS energy: 50.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1434.212212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.212212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.898232 (E_RNA) where: Base-Base interactions energy: -1007.897 where: short stacking energy: -427.346 Base-Backbone interact. energy: -1.337 local terms energy: -469.664391 where: bonds (distance) C4'-P energy: -91.633 bonds (distance) P-C4' energy: -77.685 flat angles C4'-P-C4' energy: -92.971 flat angles P-C4'-P energy: -79.695 tors. eta vs tors. theta energy: -127.681 Dist. restrs. and SS energy: 44.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1373.681454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.681454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.331618 (E_RNA) where: Base-Base interactions energy: -965.613 where: short stacking energy: -423.037 Base-Backbone interact. energy: -0.193 local terms energy: -449.525011 where: bonds (distance) C4'-P energy: -77.968 bonds (distance) P-C4' energy: -82.316 flat angles C4'-P-C4' energy: -99.768 flat angles P-C4'-P energy: -65.659 tors. eta vs tors. theta energy: -123.814 Dist. restrs. and SS energy: 41.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1347.650349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.650349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.927373 (E_RNA) where: Base-Base interactions energy: -969.420 where: short stacking energy: -410.809 Base-Backbone interact. energy: -1.163 local terms energy: -421.344471 where: bonds (distance) C4'-P energy: -62.580 bonds (distance) P-C4' energy: -77.500 flat angles C4'-P-C4' energy: -97.822 flat angles P-C4'-P energy: -64.333 tors. eta vs tors. theta energy: -119.109 Dist. restrs. and SS energy: 44.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1293.130244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.130244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.495263 (E_RNA) where: Base-Base interactions energy: -915.777 where: short stacking energy: -377.514 Base-Backbone interact. energy: -0.400 local terms energy: -421.318997 where: bonds (distance) C4'-P energy: -74.529 bonds (distance) P-C4' energy: -92.150 flat angles C4'-P-C4' energy: -89.544 flat angles P-C4'-P energy: -55.883 tors. eta vs tors. theta energy: -109.212 Dist. restrs. and SS energy: 44.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1291.584151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.584151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.567386 (E_RNA) where: Base-Base interactions energy: -906.185 where: short stacking energy: -389.148 Base-Backbone interact. energy: 0.382 local terms energy: -428.764305 where: bonds (distance) C4'-P energy: -91.788 bonds (distance) P-C4' energy: -76.396 flat angles C4'-P-C4' energy: -89.134 flat angles P-C4'-P energy: -57.729 tors. eta vs tors. theta energy: -113.717 Dist. restrs. and SS energy: 42.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1216.526570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.526570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.220065 (E_RNA) where: Base-Base interactions energy: -865.048 where: short stacking energy: -342.249 Base-Backbone interact. energy: 1.510 local terms energy: -394.682413 where: bonds (distance) C4'-P energy: -74.658 bonds (distance) P-C4' energy: -66.357 flat angles C4'-P-C4' energy: -83.075 flat angles P-C4'-P energy: -65.265 tors. eta vs tors. theta energy: -105.328 Dist. restrs. and SS energy: 41.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1174.775515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.775515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.534141 (E_RNA) where: Base-Base interactions energy: -839.339 where: short stacking energy: -354.272 Base-Backbone interact. energy: -1.835 local terms energy: -374.359470 where: bonds (distance) C4'-P energy: -74.142 bonds (distance) P-C4' energy: -70.576 flat angles C4'-P-C4' energy: -73.090 flat angles P-C4'-P energy: -58.825 tors. eta vs tors. theta energy: -97.726 Dist. restrs. and SS energy: 40.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -986.069040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.069040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.246590 (E_RNA) where: Base-Base interactions energy: -714.682 where: short stacking energy: -294.340 Base-Backbone interact. energy: 4.094 local terms energy: -326.658720 where: bonds (distance) C4'-P energy: -70.874 bonds (distance) P-C4' energy: -71.712 flat angles C4'-P-C4' energy: -72.365 flat angles P-C4'-P energy: -45.288 tors. eta vs tors. theta energy: -66.420 Dist. restrs. and SS energy: 51.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1512.826454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.826454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.432936 (E_RNA) where: Base-Base interactions energy: -1051.714 where: short stacking energy: -454.576 Base-Backbone interact. energy: -0.316 local terms energy: -505.403325 where: bonds (distance) C4'-P energy: -85.431 bonds (distance) P-C4' energy: -99.355 flat angles C4'-P-C4' energy: -104.605 flat angles P-C4'-P energy: -71.644 tors. eta vs tors. theta energy: -144.368 Dist. restrs. and SS energy: 44.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1481.950125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.950125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.790757 (E_RNA) where: Base-Base interactions energy: -1034.107 where: short stacking energy: -455.533 Base-Backbone interact. energy: -4.954 local terms energy: -489.729714 where: bonds (distance) C4'-P energy: -92.008 bonds (distance) P-C4' energy: -90.833 flat angles C4'-P-C4' energy: -102.081 flat angles P-C4'-P energy: -70.929 tors. eta vs tors. theta energy: -133.878 Dist. restrs. and SS energy: 46.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1453.893301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.893301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.530508 (E_RNA) where: Base-Base interactions energy: -1010.632 where: short stacking energy: -439.508 Base-Backbone interact. energy: -2.376 local terms energy: -488.522525 where: bonds (distance) C4'-P energy: -96.995 bonds (distance) P-C4' energy: -83.059 flat angles C4'-P-C4' energy: -96.862 flat angles P-C4'-P energy: -70.782 tors. eta vs tors. theta energy: -140.825 Dist. restrs. and SS energy: 47.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1376.196969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.196969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.707580 (E_RNA) where: Base-Base interactions energy: -966.287 where: short stacking energy: -393.670 Base-Backbone interact. energy: -1.005 local terms energy: -452.415628 where: bonds (distance) C4'-P energy: -80.779 bonds (distance) P-C4' energy: -100.640 flat angles C4'-P-C4' energy: -96.023 flat angles P-C4'-P energy: -46.552 tors. eta vs tors. theta energy: -128.422 Dist. restrs. and SS energy: 43.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1353.129770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.129770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.965138 (E_RNA) where: Base-Base interactions energy: -955.341 where: short stacking energy: -411.210 Base-Backbone interact. energy: -1.182 local terms energy: -437.441469 where: bonds (distance) C4'-P energy: -82.945 bonds (distance) P-C4' energy: -73.249 flat angles C4'-P-C4' energy: -101.225 flat angles P-C4'-P energy: -60.408 tors. eta vs tors. theta energy: -119.614 Dist. restrs. and SS energy: 40.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1314.800288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.800288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.558743 (E_RNA) where: Base-Base interactions energy: -922.698 where: short stacking energy: -384.401 Base-Backbone interact. energy: -2.251 local terms energy: -432.609913 where: bonds (distance) C4'-P energy: -70.416 bonds (distance) P-C4' energy: -86.579 flat angles C4'-P-C4' energy: -102.378 flat angles P-C4'-P energy: -66.572 tors. eta vs tors. theta energy: -106.665 Dist. restrs. and SS energy: 42.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1243.560687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.560687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.674332 (E_RNA) where: Base-Base interactions energy: -879.630 where: short stacking energy: -368.237 Base-Backbone interact. energy: 2.808 local terms energy: -412.852745 where: bonds (distance) C4'-P energy: -84.279 bonds (distance) P-C4' energy: -78.418 flat angles C4'-P-C4' energy: -84.003 flat angles P-C4'-P energy: -56.821 tors. eta vs tors. theta energy: -109.331 Dist. restrs. and SS energy: 46.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1178.962608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.962608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.343201 (E_RNA) where: Base-Base interactions energy: -829.860 where: short stacking energy: -343.832 Base-Backbone interact. energy: -2.373 local terms energy: -384.109679 where: bonds (distance) C4'-P energy: -68.964 bonds (distance) P-C4' energy: -80.341 flat angles C4'-P-C4' energy: -89.920 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -104.798 Dist. restrs. and SS energy: 37.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1200.149896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.149896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.998418 (E_RNA) where: Base-Base interactions energy: -841.274 where: short stacking energy: -340.537 Base-Backbone interact. energy: -2.319 local terms energy: -399.405316 where: bonds (distance) C4'-P energy: -55.135 bonds (distance) P-C4' energy: -86.426 flat angles C4'-P-C4' energy: -82.808 flat angles P-C4'-P energy: -73.060 tors. eta vs tors. theta energy: -101.976 Dist. restrs. and SS energy: 42.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -997.674585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.674585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.214044 (E_RNA) where: Base-Base interactions energy: -705.103 where: short stacking energy: -289.346 Base-Backbone interact. energy: 2.250 local terms energy: -350.361331 where: bonds (distance) C4'-P energy: -62.951 bonds (distance) P-C4' energy: -82.423 flat angles C4'-P-C4' energy: -84.922 flat angles P-C4'-P energy: -43.683 tors. eta vs tors. theta energy: -76.382 Dist. restrs. and SS energy: 55.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1509.595097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.595097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.120584 (E_RNA) where: Base-Base interactions energy: -1052.496 where: short stacking energy: -468.373 Base-Backbone interact. energy: 2.414 local terms energy: -504.037799 where: bonds (distance) C4'-P energy: -84.961 bonds (distance) P-C4' energy: -90.174 flat angles C4'-P-C4' energy: -110.733 flat angles P-C4'-P energy: -71.748 tors. eta vs tors. theta energy: -146.422 Dist. restrs. and SS energy: 44.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1459.387952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.387952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.516202 (E_RNA) where: Base-Base interactions energy: -1045.095 where: short stacking energy: -450.637 Base-Backbone interact. energy: -3.195 local terms energy: -458.227120 where: bonds (distance) C4'-P energy: -77.596 bonds (distance) P-C4' energy: -79.535 flat angles C4'-P-C4' energy: -105.477 flat angles P-C4'-P energy: -61.510 tors. eta vs tors. theta energy: -134.109 Dist. restrs. and SS energy: 47.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1456.068473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.068473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.438085 (E_RNA) where: Base-Base interactions energy: -1013.022 where: short stacking energy: -430.730 Base-Backbone interact. energy: 0.263 local terms energy: -488.679456 where: bonds (distance) C4'-P energy: -94.267 bonds (distance) P-C4' energy: -94.652 flat angles C4'-P-C4' energy: -98.609 flat angles P-C4'-P energy: -62.913 tors. eta vs tors. theta energy: -138.239 Dist. restrs. and SS energy: 45.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1388.444955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.444955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.970765 (E_RNA) where: Base-Base interactions energy: -966.188 where: short stacking energy: -402.445 Base-Backbone interact. energy: -1.986 local terms energy: -462.796984 where: bonds (distance) C4'-P energy: -79.459 bonds (distance) P-C4' energy: -87.432 flat angles C4'-P-C4' energy: -103.196 flat angles P-C4'-P energy: -62.896 tors. eta vs tors. theta energy: -129.814 Dist. restrs. and SS energy: 42.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1347.387161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.387161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.073152 (E_RNA) where: Base-Base interactions energy: -956.184 where: short stacking energy: -406.142 Base-Backbone interact. energy: 2.152 local terms energy: -438.041501 where: bonds (distance) C4'-P energy: -82.897 bonds (distance) P-C4' energy: -69.980 flat angles C4'-P-C4' energy: -97.150 flat angles P-C4'-P energy: -59.864 tors. eta vs tors. theta energy: -128.149 Dist. restrs. and SS energy: 44.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1302.291114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.291114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.465432 (E_RNA) where: Base-Base interactions energy: -901.443 where: short stacking energy: -372.578 Base-Backbone interact. energy: -1.085 local terms energy: -444.937438 where: bonds (distance) C4'-P energy: -71.370 bonds (distance) P-C4' energy: -90.958 flat angles C4'-P-C4' energy: -101.180 flat angles P-C4'-P energy: -63.744 tors. eta vs tors. theta energy: -117.686 Dist. restrs. and SS energy: 45.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1269.928216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.928216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.239097 (E_RNA) where: Base-Base interactions energy: -906.961 where: short stacking energy: -371.956 Base-Backbone interact. energy: 0.941 local terms energy: -410.218331 where: bonds (distance) C4'-P energy: -72.605 bonds (distance) P-C4' energy: -71.948 flat angles C4'-P-C4' energy: -91.132 flat angles P-C4'-P energy: -62.892 tors. eta vs tors. theta energy: -111.641 Dist. restrs. and SS energy: 46.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1137.428103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.428103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.359168 (E_RNA) where: Base-Base interactions energy: -818.244 where: short stacking energy: -344.882 Base-Backbone interact. energy: 0.235 local terms energy: -356.350483 where: bonds (distance) C4'-P energy: -74.945 bonds (distance) P-C4' energy: -69.200 flat angles C4'-P-C4' energy: -77.097 flat angles P-C4'-P energy: -46.489 tors. eta vs tors. theta energy: -88.620 Dist. restrs. and SS energy: 36.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1158.095549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.095549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.268261 (E_RNA) where: Base-Base interactions energy: -827.782 where: short stacking energy: -339.030 Base-Backbone interact. energy: -0.740 local terms energy: -376.745285 where: bonds (distance) C4'-P energy: -72.496 bonds (distance) P-C4' energy: -76.854 flat angles C4'-P-C4' energy: -94.026 flat angles P-C4'-P energy: -39.323 tors. eta vs tors. theta energy: -94.047 Dist. restrs. and SS energy: 47.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -968.462870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.462870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.053736 (E_RNA) where: Base-Base interactions energy: -669.275 where: short stacking energy: -274.365 Base-Backbone interact. energy: -2.097 local terms energy: -342.682257 where: bonds (distance) C4'-P energy: -72.028 bonds (distance) P-C4' energy: -77.804 flat angles C4'-P-C4' energy: -74.357 flat angles P-C4'-P energy: -49.748 tors. eta vs tors. theta energy: -68.746 Dist. restrs. and SS energy: 45.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1526.893046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.893046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.910805 (E_RNA) where: Base-Base interactions energy: -1069.283 where: short stacking energy: -479.969 Base-Backbone interact. energy: -1.186 local terms energy: -499.441812 where: bonds (distance) C4'-P energy: -78.506 bonds (distance) P-C4' energy: -90.084 flat angles C4'-P-C4' energy: -109.801 flat angles P-C4'-P energy: -74.898 tors. eta vs tors. theta energy: -146.154 Dist. restrs. and SS energy: 43.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1468.243187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.243187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.629870 (E_RNA) where: Base-Base interactions energy: -1032.203 where: short stacking energy: -430.227 Base-Backbone interact. energy: -2.698 local terms energy: -477.729147 where: bonds (distance) C4'-P energy: -85.996 bonds (distance) P-C4' energy: -94.542 flat angles C4'-P-C4' energy: -99.085 flat angles P-C4'-P energy: -73.726 tors. eta vs tors. theta energy: -124.381 Dist. restrs. and SS energy: 44.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1443.421756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.421756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.780332 (E_RNA) where: Base-Base interactions energy: -997.717 where: short stacking energy: -439.235 Base-Backbone interact. energy: -0.667 local terms energy: -491.396444 where: bonds (distance) C4'-P energy: -89.500 bonds (distance) P-C4' energy: -92.967 flat angles C4'-P-C4' energy: -102.096 flat angles P-C4'-P energy: -64.794 tors. eta vs tors. theta energy: -142.039 Dist. restrs. and SS energy: 46.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1393.097337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.097337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.902245 (E_RNA) where: Base-Base interactions energy: -950.779 where: short stacking energy: -399.495 Base-Backbone interact. energy: -0.564 local terms energy: -486.559559 where: bonds (distance) C4'-P energy: -99.238 bonds (distance) P-C4' energy: -87.081 flat angles C4'-P-C4' energy: -104.531 flat angles P-C4'-P energy: -66.375 tors. eta vs tors. theta energy: -129.334 Dist. restrs. and SS energy: 44.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1369.225119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.225119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.540202 (E_RNA) where: Base-Base interactions energy: -959.891 where: short stacking energy: -409.102 Base-Backbone interact. energy: 1.327 local terms energy: -453.976179 where: bonds (distance) C4'-P energy: -84.538 bonds (distance) P-C4' energy: -76.495 flat angles C4'-P-C4' energy: -104.422 flat angles P-C4'-P energy: -62.317 tors. eta vs tors. theta energy: -126.204 Dist. restrs. and SS energy: 43.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1316.132296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.132296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.065416 (E_RNA) where: Base-Base interactions energy: -928.172 where: short stacking energy: -400.034 Base-Backbone interact. energy: -0.962 local terms energy: -426.931252 where: bonds (distance) C4'-P energy: -79.539 bonds (distance) P-C4' energy: -80.733 flat angles C4'-P-C4' energy: -90.633 flat angles P-C4'-P energy: -57.653 tors. eta vs tors. theta energy: -118.374 Dist. restrs. and SS energy: 39.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1284.327685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.327685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.343406 (E_RNA) where: Base-Base interactions energy: -925.830 where: short stacking energy: -387.729 Base-Backbone interact. energy: 0.353 local terms energy: -403.865834 where: bonds (distance) C4'-P energy: -69.382 bonds (distance) P-C4' energy: -90.498 flat angles C4'-P-C4' energy: -75.754 flat angles P-C4'-P energy: -54.047 tors. eta vs tors. theta energy: -114.184 Dist. restrs. and SS energy: 45.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1204.503052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.503052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.409526 (E_RNA) where: Base-Base interactions energy: -875.811 where: short stacking energy: -368.485 Base-Backbone interact. energy: -0.974 local terms energy: -373.624680 where: bonds (distance) C4'-P energy: -65.834 bonds (distance) P-C4' energy: -65.521 flat angles C4'-P-C4' energy: -80.229 flat angles P-C4'-P energy: -59.123 tors. eta vs tors. theta energy: -102.917 Dist. restrs. and SS energy: 45.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1078.008902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.008902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.046447 (E_RNA) where: Base-Base interactions energy: -761.982 where: short stacking energy: -334.802 Base-Backbone interact. energy: 1.429 local terms energy: -363.493694 where: bonds (distance) C4'-P energy: -67.646 bonds (distance) P-C4' energy: -78.823 flat angles C4'-P-C4' energy: -79.288 flat angles P-C4'-P energy: -54.540 tors. eta vs tors. theta energy: -83.196 Dist. restrs. and SS energy: 46.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -998.272420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.272420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.957717 (E_RNA) where: Base-Base interactions energy: -717.450 where: short stacking energy: -277.258 Base-Backbone interact. energy: -6.553 local terms energy: -323.954383 where: bonds (distance) C4'-P energy: -54.331 bonds (distance) P-C4' energy: -73.095 flat angles C4'-P-C4' energy: -77.895 flat angles P-C4'-P energy: -41.835 tors. eta vs tors. theta energy: -76.798 Dist. restrs. and SS energy: 49.685 (S_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: 298 Temperature: 0.900000 Total energy: -1501.324248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.324248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.011015 (E_RNA) where: Base-Base interactions energy: -1039.142 where: short stacking energy: -451.948 Base-Backbone interact. energy: -0.512 local terms energy: -505.356361 where: bonds (distance) C4'-P energy: -89.708 bonds (distance) P-C4' energy: -84.703 flat angles C4'-P-C4' energy: -109.582 flat angles P-C4'-P energy: -78.636 tors. eta vs tors. theta energy: -142.727 Dist. restrs. and SS energy: 43.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1460.435430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.435430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.283656 (E_RNA) where: Base-Base interactions energy: -1026.957 where: short stacking energy: -430.660 Base-Backbone interact. energy: -1.108 local terms energy: -475.219158 where: bonds (distance) C4'-P energy: -80.597 bonds (distance) P-C4' energy: -83.274 flat angles C4'-P-C4' energy: -99.904 flat angles P-C4'-P energy: -76.774 tors. eta vs tors. theta energy: -134.670 Dist. restrs. and SS energy: 42.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1460.453976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.453976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.909956 (E_RNA) where: Base-Base interactions energy: -1022.831 where: short stacking energy: -458.636 Base-Backbone interact. energy: -0.350 local terms energy: -482.729304 where: bonds (distance) C4'-P energy: -92.556 bonds (distance) P-C4' energy: -88.879 flat angles C4'-P-C4' energy: -99.105 flat angles P-C4'-P energy: -69.361 tors. eta vs tors. theta energy: -132.829 Dist. restrs. and SS energy: 45.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1389.310380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.310380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.297120 (E_RNA) where: Base-Base interactions energy: -949.152 where: short stacking energy: -407.702 Base-Backbone interact. energy: -1.339 local terms energy: -475.806414 where: bonds (distance) C4'-P energy: -78.664 bonds (distance) P-C4' energy: -94.273 flat angles C4'-P-C4' energy: -99.534 flat angles P-C4'-P energy: -76.439 tors. eta vs tors. theta energy: -126.897 Dist. restrs. and SS energy: 36.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1317.614596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.614596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.201277 (E_RNA) where: Base-Base interactions energy: -964.281 where: short stacking energy: -394.422 Base-Backbone interact. energy: 0.376 local terms energy: -405.297050 where: bonds (distance) C4'-P energy: -72.123 bonds (distance) P-C4' energy: -63.934 flat angles C4'-P-C4' energy: -90.494 flat angles P-C4'-P energy: -64.307 tors. eta vs tors. theta energy: -114.438 Dist. restrs. and SS energy: 51.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1312.077350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.077350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.833695 (E_RNA) where: Base-Base interactions energy: -929.525 where: short stacking energy: -403.185 Base-Backbone interact. energy: -1.278 local terms energy: -430.030721 where: bonds (distance) C4'-P energy: -79.744 bonds (distance) P-C4' energy: -79.440 flat angles C4'-P-C4' energy: -99.495 flat angles P-C4'-P energy: -58.625 tors. eta vs tors. theta energy: -112.726 Dist. restrs. and SS energy: 48.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1291.436387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.436387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.988961 (E_RNA) where: Base-Base interactions energy: -928.624 where: short stacking energy: -376.928 Base-Backbone interact. energy: -1.719 local terms energy: -409.646055 where: bonds (distance) C4'-P energy: -71.158 bonds (distance) P-C4' energy: -72.982 flat angles C4'-P-C4' energy: -87.244 flat angles P-C4'-P energy: -68.711 tors. eta vs tors. theta energy: -109.551 Dist. restrs. and SS energy: 48.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1254.929851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.929851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.171142 (E_RNA) where: Base-Base interactions energy: -895.676 where: short stacking energy: -382.186 Base-Backbone interact. energy: -2.709 local terms energy: -395.786633 where: bonds (distance) C4'-P energy: -61.344 bonds (distance) P-C4' energy: -70.280 flat angles C4'-P-C4' energy: -89.299 flat angles P-C4'-P energy: -54.747 tors. eta vs tors. theta energy: -120.118 Dist. restrs. and SS energy: 39.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1155.963584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.963584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.587497 (E_RNA) where: Base-Base interactions energy: -805.775 where: short stacking energy: -342.822 Base-Backbone interact. energy: -1.579 local terms energy: -391.234095 where: bonds (distance) C4'-P energy: -82.116 bonds (distance) P-C4' energy: -71.587 flat angles C4'-P-C4' energy: -83.701 flat angles P-C4'-P energy: -54.222 tors. eta vs tors. theta energy: -99.608 Dist. restrs. and SS energy: 42.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -987.930990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.930990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.615580 (E_RNA) where: Base-Base interactions energy: -699.881 where: short stacking energy: -268.614 Base-Backbone interact. energy: 0.714 local terms energy: -342.449075 where: bonds (distance) C4'-P energy: -68.182 bonds (distance) P-C4' energy: -64.993 flat angles C4'-P-C4' energy: -81.840 flat angles P-C4'-P energy: -53.104 tors. eta vs tors. theta energy: -74.330 Dist. restrs. and SS energy: 53.685 (S_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: 299 Temperature: 0.900000 Total energy: -1504.901269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.901269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.581806 (E_RNA) where: Base-Base interactions energy: -1057.895 where: short stacking energy: -449.754 Base-Backbone interact. energy: -1.675 local terms energy: -489.011980 where: bonds (distance) C4'-P energy: -85.510 bonds (distance) P-C4' energy: -97.357 flat angles C4'-P-C4' energy: -101.397 flat angles P-C4'-P energy: -67.676 tors. eta vs tors. theta energy: -137.071 Dist. restrs. and SS energy: 43.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1442.705873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.705873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.164690 (E_RNA) where: Base-Base interactions energy: -1011.160 where: short stacking energy: -444.490 Base-Backbone interact. energy: -1.602 local terms energy: -475.402683 where: bonds (distance) C4'-P energy: -92.732 bonds (distance) P-C4' energy: -91.711 flat angles C4'-P-C4' energy: -103.570 flat angles P-C4'-P energy: -60.349 tors. eta vs tors. theta energy: -127.040 Dist. restrs. and SS energy: 45.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1433.742713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.742713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.599596 (E_RNA) where: Base-Base interactions energy: -1011.946 where: short stacking energy: -434.519 Base-Backbone interact. energy: -1.396 local terms energy: -465.256772 where: bonds (distance) C4'-P energy: -93.400 bonds (distance) P-C4' energy: -85.316 flat angles C4'-P-C4' energy: -94.438 flat angles P-C4'-P energy: -63.669 tors. eta vs tors. theta energy: -128.433 Dist. restrs. and SS energy: 44.857 (S_DIST_RNA) chem. 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: -1376.694670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.694670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.677538 (E_RNA) where: Base-Base interactions energy: -957.275 where: short stacking energy: -411.862 Base-Backbone interact. energy: 1.391 local terms energy: -460.793895 where: bonds (distance) C4'-P energy: -82.953 bonds (distance) P-C4' energy: -96.057 flat angles C4'-P-C4' energy: -93.929 flat angles P-C4'-P energy: -60.997 tors. eta vs tors. theta energy: -126.859 Dist. restrs. and SS energy: 39.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1364.461696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.461696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.349519 (E_RNA) where: Base-Base interactions energy: -968.708 where: short stacking energy: -421.791 Base-Backbone interact. energy: -2.067 local terms energy: -436.574488 where: bonds (distance) C4'-P energy: -79.204 bonds (distance) P-C4' energy: -81.508 flat angles C4'-P-C4' energy: -84.694 flat angles P-C4'-P energy: -63.226 tors. eta vs tors. theta energy: -127.942 Dist. restrs. and SS energy: 42.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1306.780809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.780809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.687267 (E_RNA) where: Base-Base interactions energy: -907.158 where: short stacking energy: -377.639 Base-Backbone interact. energy: 0.774 local terms energy: -443.302326 where: bonds (distance) C4'-P energy: -83.377 bonds (distance) P-C4' energy: -88.751 flat angles C4'-P-C4' energy: -89.751 flat angles P-C4'-P energy: -60.076 tors. eta vs tors. theta energy: -121.348 Dist. restrs. and SS energy: 42.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1245.418167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.418167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.968522 (E_RNA) where: Base-Base interactions energy: -887.329 where: short stacking energy: -353.650 Base-Backbone interact. energy: 1.874 local terms energy: -402.513555 where: bonds (distance) C4'-P energy: -82.522 bonds (distance) P-C4' energy: -82.968 flat angles C4'-P-C4' energy: -87.451 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -118.247 Dist. restrs. and SS energy: 42.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1247.287197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.287197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.592361 (E_RNA) where: Base-Base interactions energy: -904.474 where: short stacking energy: -364.511 Base-Backbone interact. energy: 0.845 local terms energy: -390.963487 where: bonds (distance) C4'-P energy: -71.619 bonds (distance) P-C4' energy: -74.752 flat angles C4'-P-C4' energy: -80.907 flat angles P-C4'-P energy: -53.904 tors. eta vs tors. theta energy: -109.781 Dist. restrs. and SS energy: 47.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1174.836731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.836731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.824512 (E_RNA) where: Base-Base interactions energy: -822.277 where: short stacking energy: -348.102 Base-Backbone interact. energy: -1.868 local terms energy: -388.679755 where: bonds (distance) C4'-P energy: -73.898 bonds (distance) P-C4' energy: -75.181 flat angles C4'-P-C4' energy: -75.659 flat angles P-C4'-P energy: -61.318 tors. eta vs tors. theta energy: -102.624 Dist. restrs. and SS energy: 37.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1002.882002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.882002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.057582 (E_RNA) where: Base-Base interactions energy: -721.277 where: short stacking energy: -277.296 Base-Backbone interact. energy: 3.527 local terms energy: -343.307793 where: bonds (distance) C4'-P energy: -65.284 bonds (distance) P-C4' energy: -72.855 flat angles C4'-P-C4' energy: -79.925 flat angles P-C4'-P energy: -47.156 tors. eta vs tors. theta energy: -78.089 Dist. restrs. and SS energy: 58.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1518.874754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.874754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.263118 (E_RNA) where: Base-Base interactions energy: -1050.216 where: short stacking energy: -458.849 Base-Backbone interact. energy: -5.030 local terms energy: -508.017477 where: bonds (distance) C4'-P energy: -93.896 bonds (distance) P-C4' energy: -88.080 flat angles C4'-P-C4' energy: -113.129 flat angles P-C4'-P energy: -66.414 tors. eta vs tors. theta energy: -146.499 Dist. restrs. and SS energy: 44.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1449.050081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.050081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.631716 (E_RNA) where: Base-Base interactions energy: -1022.306 where: short stacking energy: -448.982 Base-Backbone interact. energy: 0.753 local terms energy: -477.079022 where: bonds (distance) C4'-P energy: -86.757 bonds (distance) P-C4' energy: -78.501 flat angles C4'-P-C4' energy: -110.949 flat angles P-C4'-P energy: -65.661 tors. eta vs tors. theta energy: -135.212 Dist. restrs. and SS energy: 49.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1433.728343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.728343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.323513 (E_RNA) where: Base-Base interactions energy: -1012.566 where: short stacking energy: -431.264 Base-Backbone interact. energy: -1.085 local terms energy: -465.671936 where: bonds (distance) C4'-P energy: -95.597 bonds (distance) P-C4' energy: -85.965 flat angles C4'-P-C4' energy: -93.410 flat angles P-C4'-P energy: -59.139 tors. eta vs tors. theta energy: -131.560 Dist. restrs. and SS energy: 45.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1382.878428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.878428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.065299 (E_RNA) where: Base-Base interactions energy: -964.297 where: short stacking energy: -413.600 Base-Backbone interact. energy: -0.379 local terms energy: -468.388668 where: bonds (distance) C4'-P energy: -83.468 bonds (distance) P-C4' energy: -85.798 flat angles C4'-P-C4' energy: -96.927 flat angles P-C4'-P energy: -73.193 tors. eta vs tors. theta energy: -129.003 Dist. restrs. and SS energy: 50.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1371.029253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.029253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.274741 (E_RNA) where: Base-Base interactions energy: -956.821 where: short stacking energy: -402.012 Base-Backbone interact. energy: -1.386 local terms energy: -458.067585 where: bonds (distance) C4'-P energy: -74.806 bonds (distance) P-C4' energy: -79.242 flat angles C4'-P-C4' energy: -110.673 flat angles P-C4'-P energy: -64.625 tors. eta vs tors. theta energy: -128.721 Dist. restrs. and SS energy: 45.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1287.479092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.479092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.733532 (E_RNA) where: Base-Base interactions energy: -939.895 where: short stacking energy: -378.378 Base-Backbone interact. energy: -0.795 local terms energy: -394.043647 where: bonds (distance) C4'-P energy: -64.900 bonds (distance) P-C4' energy: -81.932 flat angles C4'-P-C4' energy: -81.644 flat angles P-C4'-P energy: -55.307 tors. eta vs tors. theta energy: -110.261 Dist. restrs. and SS energy: 47.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1282.525814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.525814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.311447 (E_RNA) where: Base-Base interactions energy: -895.088 where: short stacking energy: -376.496 Base-Backbone interact. energy: -0.479 local terms energy: -431.744226 where: bonds (distance) C4'-P energy: -79.097 bonds (distance) P-C4' energy: -83.230 flat angles C4'-P-C4' energy: -89.370 flat angles P-C4'-P energy: -61.597 tors. eta vs tors. theta energy: -118.451 Dist. restrs. and SS energy: 44.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1249.097375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.097375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.690600 (E_RNA) where: Base-Base interactions energy: -886.004 where: short stacking energy: -373.987 Base-Backbone interact. energy: -1.873 local terms energy: -407.813571 where: bonds (distance) C4'-P energy: -86.330 bonds (distance) P-C4' energy: -67.808 flat angles C4'-P-C4' energy: -92.817 flat angles P-C4'-P energy: -52.686 tors. eta vs tors. theta energy: -108.172 Dist. restrs. and SS energy: 46.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1166.141764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.141764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.489822 (E_RNA) where: Base-Base interactions energy: -847.534 where: short stacking energy: -352.012 Base-Backbone interact. energy: 3.214 local terms energy: -367.170330 where: bonds (distance) C4'-P energy: -63.913 bonds (distance) P-C4' energy: -75.278 flat angles C4'-P-C4' energy: -84.237 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -111.122 Dist. restrs. and SS energy: 45.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -977.010591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.010591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.145000 (E_RNA) where: Base-Base interactions energy: -694.768 where: short stacking energy: -292.216 Base-Backbone interact. energy: -1.477 local terms energy: -340.899661 where: bonds (distance) C4'-P energy: -65.270 bonds (distance) P-C4' energy: -71.264 flat angles C4'-P-C4' energy: -79.503 flat angles P-C4'-P energy: -50.143 tors. eta vs tors. theta energy: -74.720 Dist. restrs. and SS energy: 60.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1544.499322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.499322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.133264 (E_RNA) where: Base-Base interactions energy: -1082.164 where: short stacking energy: -476.052 Base-Backbone interact. energy: -2.254 local terms energy: -503.715884 where: bonds (distance) C4'-P energy: -81.099 bonds (distance) P-C4' energy: -102.123 flat angles C4'-P-C4' energy: -103.694 flat angles P-C4'-P energy: -71.689 tors. eta vs tors. theta energy: -145.112 Dist. restrs. and SS energy: 43.634 (S_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: 301 Temperature: 0.950000 Total energy: -1458.179855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.179855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.082098 (E_RNA) where: Base-Base interactions energy: -1020.301 where: short stacking energy: -436.296 Base-Backbone interact. energy: -0.526 local terms energy: -480.254818 where: bonds (distance) C4'-P energy: -78.559 bonds (distance) P-C4' energy: -84.676 flat angles C4'-P-C4' energy: -102.260 flat angles P-C4'-P energy: -70.179 tors. eta vs tors. theta energy: -144.581 Dist. restrs. and SS energy: 42.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1431.892067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.892067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.185069 (E_RNA) where: Base-Base interactions energy: -987.293 where: short stacking energy: -425.371 Base-Backbone interact. energy: -2.414 local terms energy: -486.478124 where: bonds (distance) C4'-P energy: -87.864 bonds (distance) P-C4' energy: -93.201 flat angles C4'-P-C4' energy: -93.691 flat angles P-C4'-P energy: -77.489 tors. eta vs tors. theta energy: -134.234 Dist. restrs. and SS energy: 44.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1381.331928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.331928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.158869 (E_RNA) where: Base-Base interactions energy: -972.878 where: short stacking energy: -430.793 Base-Backbone interact. energy: -1.513 local terms energy: -452.767902 where: bonds (distance) C4'-P energy: -71.982 bonds (distance) P-C4' energy: -96.840 flat angles C4'-P-C4' energy: -95.329 flat angles P-C4'-P energy: -54.781 tors. eta vs tors. theta energy: -133.835 Dist. restrs. and SS energy: 45.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1374.561336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.561336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.806146 (E_RNA) where: Base-Base interactions energy: -979.736 where: short stacking energy: -406.573 Base-Backbone interact. energy: 0.297 local terms energy: -439.367621 where: bonds (distance) C4'-P energy: -66.643 bonds (distance) P-C4' energy: -75.800 flat angles C4'-P-C4' energy: -95.939 flat angles P-C4'-P energy: -71.609 tors. eta vs tors. theta energy: -129.376 Dist. restrs. and SS energy: 44.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1294.546268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.546268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.656934 (E_RNA) where: Base-Base interactions energy: -918.791 where: short stacking energy: -358.069 Base-Backbone interact. energy: -3.417 local terms energy: -421.449597 where: bonds (distance) C4'-P energy: -77.502 bonds (distance) P-C4' energy: -87.698 flat angles C4'-P-C4' energy: -87.118 flat angles P-C4'-P energy: -66.686 tors. eta vs tors. theta energy: -102.445 Dist. restrs. and SS energy: 49.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1264.944448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.944448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.993815 (E_RNA) where: Base-Base interactions energy: -898.104 where: short stacking energy: -361.087 Base-Backbone interact. energy: -0.461 local terms energy: -409.428074 where: bonds (distance) C4'-P energy: -85.820 bonds (distance) P-C4' energy: -56.904 flat angles C4'-P-C4' energy: -88.423 flat angles P-C4'-P energy: -57.286 tors. eta vs tors. theta energy: -120.994 Dist. restrs. and SS energy: 43.049 (S_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: 301 Temperature: 1.250000 Total energy: -1255.479423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.479423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.710626 (E_RNA) where: Base-Base interactions energy: -888.383 where: short stacking energy: -376.424 Base-Backbone interact. energy: -0.842 local terms energy: -408.485040 where: bonds (distance) C4'-P energy: -65.036 bonds (distance) P-C4' energy: -70.596 flat angles C4'-P-C4' energy: -97.480 flat angles P-C4'-P energy: -54.014 tors. eta vs tors. theta energy: -121.359 Dist. restrs. and SS energy: 42.231 (S_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: 301 Temperature: 1.300000 Total energy: -1215.094773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.094773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.760283 (E_RNA) where: Base-Base interactions energy: -865.178 where: short stacking energy: -349.595 Base-Backbone interact. energy: -1.279 local terms energy: -390.303411 where: bonds (distance) C4'-P energy: -75.966 bonds (distance) P-C4' energy: -72.454 flat angles C4'-P-C4' energy: -79.336 flat angles P-C4'-P energy: -63.306 tors. eta vs tors. theta energy: -99.242 Dist. restrs. and SS energy: 41.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -982.641648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.641648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.822654 (E_RNA) where: Base-Base interactions energy: -700.113 where: short stacking energy: -310.347 Base-Backbone interact. energy: -0.813 local terms energy: -329.896453 where: bonds (distance) C4'-P energy: -68.104 bonds (distance) P-C4' energy: -59.148 flat angles C4'-P-C4' energy: -77.897 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -87.112 Dist. restrs. and SS energy: 48.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1502.493744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.493744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.739892 (E_RNA) where: Base-Base interactions energy: -1041.545 where: short stacking energy: -456.249 Base-Backbone interact. energy: -2.599 local terms energy: -500.595683 where: bonds (distance) C4'-P energy: -93.231 bonds (distance) P-C4' energy: -82.601 flat angles C4'-P-C4' energy: -112.646 flat angles P-C4'-P energy: -74.268 tors. eta vs tors. theta energy: -137.849 Dist. restrs. and SS energy: 42.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1472.691325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.691325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.421679 (E_RNA) where: Base-Base interactions energy: -1015.991 where: short stacking energy: -440.702 Base-Backbone interact. energy: -1.889 local terms energy: -496.541127 where: bonds (distance) C4'-P energy: -98.948 bonds (distance) P-C4' energy: -92.917 flat angles C4'-P-C4' energy: -100.791 flat angles P-C4'-P energy: -60.176 tors. eta vs tors. theta energy: -143.709 Dist. restrs. and SS energy: 41.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1435.610665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.610665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.212762 (E_RNA) where: Base-Base interactions energy: -1001.292 where: short stacking energy: -425.071 Base-Backbone interact. energy: -1.945 local terms energy: -477.974986 where: bonds (distance) C4'-P energy: -86.718 bonds (distance) P-C4' energy: -90.566 flat angles C4'-P-C4' energy: -100.794 flat angles P-C4'-P energy: -67.955 tors. eta vs tors. theta energy: -131.943 Dist. restrs. and SS energy: 45.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1363.277725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.277725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.861056 (E_RNA) where: Base-Base interactions energy: -968.012 where: short stacking energy: -406.258 Base-Backbone interact. energy: -0.712 local terms energy: -441.136776 where: bonds (distance) C4'-P energy: -85.502 bonds (distance) P-C4' energy: -90.131 flat angles C4'-P-C4' energy: -85.059 flat angles P-C4'-P energy: -62.655 tors. eta vs tors. theta energy: -117.790 Dist. restrs. and SS energy: 46.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1352.047272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.047272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.199047 (E_RNA) where: Base-Base interactions energy: -952.319 where: short stacking energy: -400.218 Base-Backbone interact. energy: 0.296 local terms energy: -442.175155 where: bonds (distance) C4'-P energy: -85.912 bonds (distance) P-C4' energy: -82.398 flat angles C4'-P-C4' energy: -96.518 flat angles P-C4'-P energy: -60.184 tors. eta vs tors. theta energy: -117.164 Dist. restrs. and SS energy: 42.152 (S_DIST_RNA) chem. 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: -1278.531784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.531784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.750461 (E_RNA) where: Base-Base interactions energy: -891.372 where: short stacking energy: -387.578 Base-Backbone interact. energy: -2.135 local terms energy: -432.243180 where: bonds (distance) C4'-P energy: -91.436 bonds (distance) P-C4' energy: -74.760 flat angles C4'-P-C4' energy: -94.006 flat angles P-C4'-P energy: -52.373 tors. eta vs tors. theta energy: -119.667 Dist. restrs. and SS energy: 47.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1275.166920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.166920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.113038 (E_RNA) where: Base-Base interactions energy: -922.573 where: short stacking energy: -383.527 Base-Backbone interact. energy: 1.713 local terms energy: -407.253133 where: bonds (distance) C4'-P energy: -66.260 bonds (distance) P-C4' energy: -71.615 flat angles C4'-P-C4' energy: -90.245 flat angles P-C4'-P energy: -56.830 tors. eta vs tors. theta energy: -122.302 Dist. restrs. and SS energy: 52.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1205.219304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.219304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.479576 (E_RNA) where: Base-Base interactions energy: -870.762 where: short stacking energy: -355.351 Base-Backbone interact. energy: -0.193 local terms energy: -379.524782 where: bonds (distance) C4'-P energy: -75.891 bonds (distance) P-C4' energy: -73.296 flat angles C4'-P-C4' energy: -84.486 flat angles P-C4'-P energy: -48.217 tors. eta vs tors. theta energy: -97.634 Dist. restrs. and SS energy: 45.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1176.608595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.608595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.254354 (E_RNA) where: Base-Base interactions energy: -833.255 where: short stacking energy: -339.009 Base-Backbone interact. energy: -1.389 local terms energy: -385.609910 where: bonds (distance) C4'-P energy: -78.580 bonds (distance) P-C4' energy: -68.458 flat angles C4'-P-C4' energy: -88.663 flat angles P-C4'-P energy: -46.116 tors. eta vs tors. theta energy: -103.792 Dist. restrs. and SS energy: 43.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -998.550972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.550972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.438678 (E_RNA) where: Base-Base interactions energy: -709.782 where: short stacking energy: -265.619 Base-Backbone interact. energy: -2.802 local terms energy: -334.854051 where: bonds (distance) C4'-P energy: -68.007 bonds (distance) P-C4' energy: -86.378 flat angles C4'-P-C4' energy: -73.074 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -71.716 Dist. restrs. and SS energy: 48.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1514.354060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.354060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.485717 (E_RNA) where: Base-Base interactions energy: -1068.582 where: short stacking energy: -454.575 Base-Backbone interact. energy: -1.644 local terms energy: -488.259833 where: bonds (distance) C4'-P energy: -88.108 bonds (distance) P-C4' energy: -93.099 flat angles C4'-P-C4' energy: -113.508 flat angles P-C4'-P energy: -69.182 tors. eta vs tors. theta energy: -124.364 Dist. restrs. and SS energy: 44.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1452.595170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.595170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.155330 (E_RNA) where: Base-Base interactions energy: -999.839 where: short stacking energy: -430.521 Base-Backbone interact. energy: -3.474 local terms energy: -490.842527 where: bonds (distance) C4'-P energy: -89.270 bonds (distance) P-C4' energy: -92.193 flat angles C4'-P-C4' energy: -108.583 flat angles P-C4'-P energy: -69.972 tors. eta vs tors. theta energy: -130.825 Dist. restrs. and SS energy: 41.560 (S_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: 303 Temperature: 1.000000 Total energy: -1456.126093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.126093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.568244 (E_RNA) where: Base-Base interactions energy: -1030.793 where: short stacking energy: -452.997 Base-Backbone interact. energy: -0.885 local terms energy: -469.890991 where: bonds (distance) C4'-P energy: -91.541 bonds (distance) P-C4' energy: -87.090 flat angles C4'-P-C4' energy: -92.385 flat angles P-C4'-P energy: -64.565 tors. eta vs tors. theta energy: -134.309 Dist. restrs. and SS energy: 45.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1425.790226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.790226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.070050 (E_RNA) where: Base-Base interactions energy: -985.261 where: short stacking energy: -419.548 Base-Backbone interact. energy: -1.061 local terms energy: -481.748689 where: bonds (distance) C4'-P energy: -82.935 bonds (distance) P-C4' energy: -95.972 flat angles C4'-P-C4' energy: -98.540 flat angles P-C4'-P energy: -71.216 tors. eta vs tors. theta energy: -133.086 Dist. restrs. and SS energy: 42.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1330.784934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.784934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.126123 (E_RNA) where: Base-Base interactions energy: -936.281 where: short stacking energy: -394.360 Base-Backbone interact. energy: -1.641 local terms energy: -436.203795 where: bonds (distance) C4'-P energy: -77.705 bonds (distance) P-C4' energy: -75.987 flat angles C4'-P-C4' energy: -102.231 flat angles P-C4'-P energy: -64.584 tors. eta vs tors. theta energy: -115.697 Dist. restrs. and SS energy: 43.341 (S_DIST_RNA) chem. 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: -1284.715548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.715548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.616826 (E_RNA) where: Base-Base interactions energy: -917.907 where: short stacking energy: -395.388 Base-Backbone interact. energy: 0.185 local terms energy: -411.894721 where: bonds (distance) C4'-P energy: -68.148 bonds (distance) P-C4' energy: -75.817 flat angles C4'-P-C4' energy: -94.719 flat angles P-C4'-P energy: -55.017 tors. eta vs tors. theta energy: -118.194 Dist. restrs. and SS energy: 44.901 (S_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: 303 Temperature: 1.200000 Total energy: -1314.858049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.858049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.962849 (E_RNA) where: Base-Base interactions energy: -938.618 where: short stacking energy: -403.389 Base-Backbone interact. energy: -1.080 local terms energy: -425.265421 where: bonds (distance) C4'-P energy: -86.073 bonds (distance) P-C4' energy: -77.000 flat angles C4'-P-C4' energy: -86.383 flat angles P-C4'-P energy: -42.572 tors. eta vs tors. theta energy: -133.237 Dist. restrs. and SS energy: 50.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1236.138481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.138481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.949999 (E_RNA) where: Base-Base interactions energy: -856.202 where: short stacking energy: -360.880 Base-Backbone interact. energy: 1.793 local terms energy: -420.540822 where: bonds (distance) C4'-P energy: -80.269 bonds (distance) P-C4' energy: -80.971 flat angles C4'-P-C4' energy: -86.030 flat angles P-C4'-P energy: -61.097 tors. eta vs tors. theta energy: -112.175 Dist. restrs. and SS energy: 38.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1108.953854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.953854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.464963 (E_RNA) where: Base-Base interactions energy: -783.023 where: short stacking energy: -305.978 Base-Backbone interact. energy: -3.210 local terms energy: -370.231637 where: bonds (distance) C4'-P energy: -64.739 bonds (distance) P-C4' energy: -90.909 flat angles C4'-P-C4' energy: -74.756 flat angles P-C4'-P energy: -47.085 tors. eta vs tors. theta energy: -92.742 Dist. restrs. and SS energy: 47.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1016.812674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.812674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.186010 (E_RNA) where: Base-Base interactions energy: -717.354 where: short stacking energy: -303.954 Base-Backbone interact. energy: 1.392 local terms energy: -348.223048 where: bonds (distance) C4'-P energy: -75.410 bonds (distance) P-C4' energy: -78.882 flat angles C4'-P-C4' energy: -78.674 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -77.823 Dist. restrs. and SS energy: 47.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1497.798483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.798483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.687331 (E_RNA) where: Base-Base interactions energy: -1038.420 where: short stacking energy: -455.439 Base-Backbone interact. energy: -2.139 local terms energy: -502.128410 where: bonds (distance) C4'-P energy: -83.362 bonds (distance) P-C4' energy: -100.261 flat angles C4'-P-C4' energy: -106.988 flat angles P-C4'-P energy: -78.906 tors. eta vs tors. theta energy: -132.610 Dist. restrs. and SS energy: 44.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1473.717589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.717589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.398528 (E_RNA) where: Base-Base interactions energy: -1024.845 where: short stacking energy: -457.115 Base-Backbone interact. energy: -1.586 local terms energy: -493.967920 where: bonds (distance) C4'-P energy: -97.097 bonds (distance) P-C4' energy: -90.951 flat angles C4'-P-C4' energy: -97.869 flat angles P-C4'-P energy: -68.832 tors. eta vs tors. theta energy: -139.219 Dist. restrs. and SS energy: 46.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1426.551850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.551850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.434261 (E_RNA) where: Base-Base interactions energy: -1005.281 where: short stacking energy: -431.450 Base-Backbone interact. energy: 0.033 local terms energy: -471.185696 where: bonds (distance) C4'-P energy: -80.034 bonds (distance) P-C4' energy: -88.123 flat angles C4'-P-C4' energy: -94.316 flat angles P-C4'-P energy: -68.561 tors. eta vs tors. theta energy: -140.152 Dist. restrs. and SS energy: 49.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1421.226870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.226870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.660532 (E_RNA) where: Base-Base interactions energy: -987.365 where: short stacking energy: -415.853 Base-Backbone interact. energy: -1.454 local terms energy: -476.842005 where: bonds (distance) C4'-P energy: -81.817 bonds (distance) P-C4' energy: -84.640 flat angles C4'-P-C4' energy: -103.017 flat angles P-C4'-P energy: -75.943 tors. eta vs tors. theta energy: -131.426 Dist. restrs. and SS energy: 44.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1350.363451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.363451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.734127 (E_RNA) where: Base-Base interactions energy: -934.897 where: short stacking energy: -397.823 Base-Backbone interact. energy: -0.714 local terms energy: -456.123412 where: bonds (distance) C4'-P energy: -83.690 bonds (distance) P-C4' energy: -97.010 flat angles C4'-P-C4' energy: -97.586 flat angles P-C4'-P energy: -58.448 tors. eta vs tors. theta energy: -119.390 Dist. restrs. and SS energy: 41.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1313.123754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.123754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.211644 (E_RNA) where: Base-Base interactions energy: -927.538 where: short stacking energy: -384.619 Base-Backbone interact. energy: -2.596 local terms energy: -426.077137 where: bonds (distance) C4'-P energy: -63.724 bonds (distance) P-C4' energy: -84.649 flat angles C4'-P-C4' energy: -93.334 flat angles P-C4'-P energy: -70.057 tors. eta vs tors. theta energy: -114.313 Dist. restrs. and SS energy: 43.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1306.460886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.460886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.335051 (E_RNA) where: Base-Base interactions energy: -930.439 where: short stacking energy: -394.622 Base-Backbone interact. energy: -2.697 local terms energy: -415.199519 where: bonds (distance) C4'-P energy: -71.889 bonds (distance) P-C4' energy: -66.535 flat angles C4'-P-C4' energy: -77.601 flat angles P-C4'-P energy: -67.475 tors. eta vs tors. theta energy: -131.699 Dist. restrs. and SS energy: 41.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1180.185458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.185458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.787921 (E_RNA) where: Base-Base interactions energy: -853.332 where: short stacking energy: -354.315 Base-Backbone interact. energy: 0.691 local terms energy: -371.146442 where: bonds (distance) C4'-P energy: -69.858 bonds (distance) P-C4' energy: -72.879 flat angles C4'-P-C4' energy: -79.494 flat angles P-C4'-P energy: -49.939 tors. eta vs tors. theta energy: -98.977 Dist. restrs. and SS energy: 43.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1105.113528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.113528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.042895 (E_RNA) where: Base-Base interactions energy: -790.222 where: short stacking energy: -321.790 Base-Backbone interact. energy: 0.295 local terms energy: -355.116087 where: bonds (distance) C4'-P energy: -64.553 bonds (distance) P-C4' energy: -72.816 flat angles C4'-P-C4' energy: -72.819 flat angles P-C4'-P energy: -51.016 tors. eta vs tors. theta energy: -93.912 Dist. restrs. and SS energy: 39.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1006.705816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.705816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.368973 (E_RNA) where: Base-Base interactions energy: -694.422 where: short stacking energy: -285.460 Base-Backbone interact. energy: -2.249 local terms energy: -361.697914 where: bonds (distance) C4'-P energy: -74.127 bonds (distance) P-C4' energy: -74.740 flat angles C4'-P-C4' energy: -88.787 flat angles P-C4'-P energy: -51.826 tors. eta vs tors. theta energy: -72.217 Dist. restrs. and SS energy: 51.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1525.678944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.678944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.464003 (E_RNA) where: Base-Base interactions energy: -1067.529 where: short stacking energy: -451.621 Base-Backbone interact. energy: 1.003 local terms energy: -504.938018 where: bonds (distance) C4'-P energy: -96.004 bonds (distance) P-C4' energy: -91.158 flat angles C4'-P-C4' energy: -104.627 flat angles P-C4'-P energy: -72.932 tors. eta vs tors. theta energy: -140.217 Dist. restrs. and SS energy: 45.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1491.695118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.695118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.781071 (E_RNA) where: Base-Base interactions energy: -1037.590 where: short stacking energy: -468.897 Base-Backbone interact. energy: -3.116 local terms energy: -495.075126 where: bonds (distance) C4'-P energy: -94.619 bonds (distance) P-C4' energy: -85.543 flat angles C4'-P-C4' energy: -105.210 flat angles P-C4'-P energy: -69.361 tors. eta vs tors. theta energy: -140.342 Dist. restrs. and SS energy: 44.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1451.574253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.574253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.613182 (E_RNA) where: Base-Base interactions energy: -1026.847 where: short stacking energy: -431.388 Base-Backbone interact. energy: 0.676 local terms energy: -475.441749 where: bonds (distance) C4'-P energy: -97.457 bonds (distance) P-C4' energy: -73.695 flat angles C4'-P-C4' energy: -97.923 flat angles P-C4'-P energy: -70.492 tors. eta vs tors. theta energy: -135.875 Dist. restrs. and SS energy: 50.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1400.958022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.958022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.164031 (E_RNA) where: Base-Base interactions energy: -987.230 where: short stacking energy: -415.822 Base-Backbone interact. energy: -0.637 local terms energy: -461.296990 where: bonds (distance) C4'-P energy: -75.643 bonds (distance) P-C4' energy: -79.776 flat angles C4'-P-C4' energy: -100.566 flat angles P-C4'-P energy: -73.370 tors. eta vs tors. theta energy: -131.943 Dist. restrs. and SS energy: 48.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1346.045278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.045278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.982999 (E_RNA) where: Base-Base interactions energy: -937.818 where: short stacking energy: -386.447 Base-Backbone interact. energy: -2.033 local terms energy: -455.132386 where: bonds (distance) C4'-P energy: -81.077 bonds (distance) P-C4' energy: -84.437 flat angles C4'-P-C4' energy: -96.151 flat angles P-C4'-P energy: -77.852 tors. eta vs tors. theta energy: -115.616 Dist. restrs. and SS energy: 48.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1285.704303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.704303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.080919 (E_RNA) where: Base-Base interactions energy: -895.948 where: short stacking energy: -368.763 Base-Backbone interact. energy: 0.630 local terms energy: -439.762435 where: bonds (distance) C4'-P energy: -86.325 bonds (distance) P-C4' energy: -92.071 flat angles C4'-P-C4' energy: -91.188 flat angles P-C4'-P energy: -47.799 tors. eta vs tors. theta energy: -122.379 Dist. restrs. and SS energy: 49.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1214.471122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.471122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.458444 (E_RNA) where: Base-Base interactions energy: -846.066 where: short stacking energy: -362.663 Base-Backbone interact. energy: -2.453 local terms energy: -402.939650 where: bonds (distance) C4'-P energy: -65.398 bonds (distance) P-C4' energy: -76.559 flat angles C4'-P-C4' energy: -82.944 flat angles P-C4'-P energy: -64.475 tors. eta vs tors. theta energy: -113.564 Dist. restrs. and SS energy: 36.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1187.708865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.708865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.591040 (E_RNA) where: Base-Base interactions energy: -848.321 where: short stacking energy: -349.707 Base-Backbone interact. energy: -0.743 local terms energy: -387.526801 where: bonds (distance) C4'-P energy: -65.072 bonds (distance) P-C4' energy: -75.658 flat angles C4'-P-C4' energy: -86.294 flat angles P-C4'-P energy: -53.794 tors. eta vs tors. theta energy: -106.709 Dist. restrs. and SS energy: 48.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1060.466231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.466231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.940642 (E_RNA) where: Base-Base interactions energy: -728.159 where: short stacking energy: -309.137 Base-Backbone interact. energy: -2.805 local terms energy: -363.976645 where: bonds (distance) C4'-P energy: -65.770 bonds (distance) P-C4' energy: -78.337 flat angles C4'-P-C4' energy: -82.848 flat angles P-C4'-P energy: -45.804 tors. eta vs tors. theta energy: -91.217 Dist. restrs. and SS energy: 34.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1048.308213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.308213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.351674 (E_RNA) where: Base-Base interactions energy: -745.609 where: short stacking energy: -323.040 Base-Backbone interact. energy: 0.635 local terms energy: -355.377943 where: bonds (distance) C4'-P energy: -68.397 bonds (distance) P-C4' energy: -67.714 flat angles C4'-P-C4' energy: -75.901 flat angles P-C4'-P energy: -50.872 tors. eta vs tors. theta energy: -92.493 Dist. restrs. and SS energy: 52.043 (S_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: 306 Temperature: 0.900000 Total energy: -1506.901817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.901817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.702562 (E_RNA) where: Base-Base interactions energy: -1038.449 where: short stacking energy: -459.136 Base-Backbone interact. energy: 0.334 local terms energy: -511.587773 where: bonds (distance) C4'-P energy: -96.856 bonds (distance) P-C4' energy: -94.490 flat angles C4'-P-C4' energy: -105.965 flat angles P-C4'-P energy: -69.411 tors. eta vs tors. theta energy: -144.865 Dist. restrs. and SS energy: 42.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1492.833566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.833566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.732878 (E_RNA) where: Base-Base interactions energy: -1049.763 where: short stacking energy: -465.097 Base-Backbone interact. energy: -1.781 local terms energy: -486.189058 where: bonds (distance) C4'-P energy: -87.398 bonds (distance) P-C4' energy: -81.593 flat angles C4'-P-C4' energy: -105.567 flat angles P-C4'-P energy: -72.048 tors. eta vs tors. theta energy: -139.584 Dist. restrs. and SS energy: 44.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1416.974961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.974961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.889946 (E_RNA) where: Base-Base interactions energy: -1000.851 where: short stacking energy: -429.327 Base-Backbone interact. energy: -1.525 local terms energy: -462.514161 where: bonds (distance) C4'-P energy: -69.817 bonds (distance) P-C4' energy: -98.252 flat angles C4'-P-C4' energy: -95.532 flat angles P-C4'-P energy: -65.213 tors. eta vs tors. theta energy: -133.700 Dist. restrs. and SS energy: 47.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1402.242978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.242978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.151922 (E_RNA) where: Base-Base interactions energy: -983.719 where: short stacking energy: -415.412 Base-Backbone interact. energy: -1.696 local terms energy: -461.736738 where: bonds (distance) C4'-P energy: -86.204 bonds (distance) P-C4' energy: -96.564 flat angles C4'-P-C4' energy: -89.525 flat angles P-C4'-P energy: -56.599 tors. eta vs tors. theta energy: -132.844 Dist. restrs. and SS energy: 44.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1364.341180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.341180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.476418 (E_RNA) where: Base-Base interactions energy: -966.372 where: short stacking energy: -402.598 Base-Backbone interact. energy: -0.814 local terms energy: -444.290026 where: bonds (distance) C4'-P energy: -84.386 bonds (distance) P-C4' energy: -68.319 flat angles C4'-P-C4' energy: -98.222 flat angles P-C4'-P energy: -70.353 tors. eta vs tors. theta energy: -123.010 Dist. restrs. and SS energy: 47.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1286.360994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.360994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.407328 (E_RNA) where: Base-Base interactions energy: -914.837 where: short stacking energy: -370.330 Base-Backbone interact. energy: -1.898 local terms energy: -414.672294 where: bonds (distance) C4'-P energy: -74.747 bonds (distance) P-C4' energy: -72.970 flat angles C4'-P-C4' energy: -91.138 flat angles P-C4'-P energy: -66.207 tors. eta vs tors. theta energy: -109.610 Dist. restrs. and SS energy: 45.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1239.880183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.880183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.258252 (E_RNA) where: Base-Base interactions energy: -868.976 where: short stacking energy: -345.206 Base-Backbone interact. energy: -1.822 local terms energy: -409.460604 where: bonds (distance) C4'-P energy: -85.468 bonds (distance) P-C4' energy: -81.260 flat angles C4'-P-C4' energy: -84.318 flat angles P-C4'-P energy: -60.681 tors. eta vs tors. theta energy: -97.733 Dist. restrs. and SS energy: 40.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1207.741393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.741393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.599311 (E_RNA) where: Base-Base interactions energy: -866.547 where: short stacking energy: -351.685 Base-Backbone interact. energy: -1.903 local terms energy: -379.149842 where: bonds (distance) C4'-P energy: -75.965 bonds (distance) P-C4' energy: -69.898 flat angles C4'-P-C4' energy: -76.587 flat angles P-C4'-P energy: -48.759 tors. eta vs tors. theta energy: -107.941 Dist. restrs. and SS energy: 39.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1135.300359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.300359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.709893 (E_RNA) where: Base-Base interactions energy: -818.075 where: short stacking energy: -331.215 Base-Backbone interact. energy: 3.041 local terms energy: -370.676241 where: bonds (distance) C4'-P energy: -69.321 bonds (distance) P-C4' energy: -84.027 flat angles C4'-P-C4' energy: -74.333 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -106.689 Dist. restrs. and SS energy: 50.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1027.222340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.222340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.326224 (E_RNA) where: Base-Base interactions energy: -723.215 where: short stacking energy: -293.089 Base-Backbone interact. energy: -2.406 local terms energy: -342.705839 where: bonds (distance) C4'-P energy: -64.331 bonds (distance) P-C4' energy: -70.457 flat angles C4'-P-C4' energy: -77.891 flat angles P-C4'-P energy: -44.056 tors. eta vs tors. theta energy: -85.971 Dist. restrs. and SS energy: 41.104 (S_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: 307 Temperature: 0.900000 Total energy: -1518.673592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.673592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.184135 (E_RNA) where: Base-Base interactions energy: -1048.025 where: short stacking energy: -461.622 Base-Backbone interact. energy: -1.553 local terms energy: -513.606335 where: bonds (distance) C4'-P energy: -95.042 bonds (distance) P-C4' energy: -85.841 flat angles C4'-P-C4' energy: -106.972 flat angles P-C4'-P energy: -78.371 tors. eta vs tors. theta energy: -147.380 Dist. restrs. and SS energy: 44.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1480.670672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.670672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.239058 (E_RNA) where: Base-Base interactions energy: -1038.750 where: short stacking energy: -443.713 Base-Backbone interact. energy: -2.500 local terms energy: -482.988795 where: bonds (distance) C4'-P energy: -86.215 bonds (distance) P-C4' energy: -88.215 flat angles C4'-P-C4' energy: -108.406 flat angles P-C4'-P energy: -63.958 tors. eta vs tors. theta energy: -136.195 Dist. restrs. and SS energy: 43.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1427.172021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.172021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.161618 (E_RNA) where: Base-Base interactions energy: -981.108 where: short stacking energy: -418.522 Base-Backbone interact. energy: -1.989 local terms energy: -494.064045 where: bonds (distance) C4'-P energy: -86.449 bonds (distance) P-C4' energy: -95.529 flat angles C4'-P-C4' energy: -93.576 flat angles P-C4'-P energy: -79.714 tors. eta vs tors. theta energy: -138.796 Dist. restrs. and SS energy: 49.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1422.130397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.130397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.977368 (E_RNA) where: Base-Base interactions energy: -992.200 where: short stacking energy: -425.087 Base-Backbone interact. energy: -1.949 local terms energy: -467.827871 where: bonds (distance) C4'-P energy: -84.235 bonds (distance) P-C4' energy: -78.615 flat angles C4'-P-C4' energy: -96.778 flat angles P-C4'-P energy: -70.866 tors. eta vs tors. theta energy: -137.334 Dist. restrs. and SS energy: 39.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1350.635978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.635978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.508942 (E_RNA) where: Base-Base interactions energy: -955.407 where: short stacking energy: -405.085 Base-Backbone interact. energy: -1.000 local terms energy: -439.102316 where: bonds (distance) C4'-P energy: -72.674 bonds (distance) P-C4' energy: -86.386 flat angles C4'-P-C4' energy: -90.371 flat angles P-C4'-P energy: -65.744 tors. eta vs tors. theta energy: -123.928 Dist. restrs. and SS energy: 44.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1279.565115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.565115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.601621 (E_RNA) where: Base-Base interactions energy: -911.155 where: short stacking energy: -377.686 Base-Backbone interact. energy: 1.511 local terms energy: -404.956791 where: bonds (distance) C4'-P energy: -74.000 bonds (distance) P-C4' energy: -70.965 flat angles C4'-P-C4' energy: -83.115 flat angles P-C4'-P energy: -63.658 tors. eta vs tors. theta energy: -113.219 Dist. restrs. and SS energy: 35.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1213.540229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.540229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.575276 (E_RNA) where: Base-Base interactions energy: -850.993 where: short stacking energy: -364.226 Base-Backbone interact. energy: -0.916 local terms energy: -405.666560 where: bonds (distance) C4'-P energy: -63.789 bonds (distance) P-C4' energy: -71.041 flat angles C4'-P-C4' energy: -97.742 flat angles P-C4'-P energy: -48.666 tors. eta vs tors. theta energy: -124.430 Dist. restrs. and SS energy: 44.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1220.910423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.910423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.317503 (E_RNA) where: Base-Base interactions energy: -896.377 where: short stacking energy: -356.136 Base-Backbone interact. energy: -2.819 local terms energy: -363.121313 where: bonds (distance) C4'-P energy: -59.169 bonds (distance) P-C4' energy: -76.466 flat angles C4'-P-C4' energy: -75.689 flat angles P-C4'-P energy: -62.152 tors. eta vs tors. theta energy: -89.645 Dist. restrs. and SS energy: 41.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1146.680276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.680276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.902644 (E_RNA) where: Base-Base interactions energy: -815.348 where: short stacking energy: -324.450 Base-Backbone interact. energy: 0.720 local terms energy: -388.274773 where: bonds (distance) C4'-P energy: -77.220 bonds (distance) P-C4' energy: -67.824 flat angles C4'-P-C4' energy: -89.501 flat angles P-C4'-P energy: -53.434 tors. eta vs tors. theta energy: -100.296 Dist. restrs. and SS energy: 56.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1004.354228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.354228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.407063 (E_RNA) where: Base-Base interactions energy: -725.094 where: short stacking energy: -299.157 Base-Backbone interact. energy: -0.852 local terms energy: -325.461131 where: bonds (distance) C4'-P energy: -67.205 bonds (distance) P-C4' energy: -71.153 flat angles C4'-P-C4' energy: -66.206 flat angles P-C4'-P energy: -40.170 tors. eta vs tors. theta energy: -80.727 Dist. restrs. and SS energy: 47.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1506.753932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.753932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.203351 (E_RNA) where: Base-Base interactions energy: -1044.910 where: short stacking energy: -449.297 Base-Backbone interact. energy: -0.120 local terms energy: -505.173841 where: bonds (distance) C4'-P energy: -94.162 bonds (distance) P-C4' energy: -99.387 flat angles C4'-P-C4' energy: -105.192 flat angles P-C4'-P energy: -63.724 tors. eta vs tors. theta energy: -142.708 Dist. restrs. and SS energy: 43.449 (S_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: 308 Temperature: 0.950000 Total energy: -1480.486553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.486553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.470014 (E_RNA) where: Base-Base interactions energy: -1051.294 where: short stacking energy: -429.549 Base-Backbone interact. energy: -1.068 local terms energy: -471.108253 where: bonds (distance) C4'-P energy: -90.581 bonds (distance) P-C4' energy: -89.151 flat angles C4'-P-C4' energy: -96.418 flat angles P-C4'-P energy: -66.865 tors. eta vs tors. theta energy: -128.093 Dist. restrs. and SS energy: 42.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1440.043066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.043066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.229667 (E_RNA) where: Base-Base interactions energy: -1009.110 where: short stacking energy: -462.543 Base-Backbone interact. energy: -0.790 local terms energy: -475.328948 where: bonds (distance) C4'-P energy: -75.876 bonds (distance) P-C4' energy: -84.202 flat angles C4'-P-C4' energy: -101.487 flat angles P-C4'-P energy: -73.247 tors. eta vs tors. theta energy: -140.517 Dist. restrs. and SS energy: 45.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1407.368799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.368799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.554043 (E_RNA) where: Base-Base interactions energy: -994.987 where: short stacking energy: -417.965 Base-Backbone interact. energy: -1.068 local terms energy: -457.499619 where: bonds (distance) C4'-P energy: -84.631 bonds (distance) P-C4' energy: -77.867 flat angles C4'-P-C4' energy: -106.166 flat angles P-C4'-P energy: -63.502 tors. eta vs tors. theta energy: -125.333 Dist. restrs. and SS energy: 46.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1373.689361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.689361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.363657 (E_RNA) where: Base-Base interactions energy: -958.459 where: short stacking energy: -420.848 Base-Backbone interact. energy: -0.887 local terms energy: -458.017515 where: bonds (distance) C4'-P energy: -82.603 bonds (distance) P-C4' energy: -79.141 flat angles C4'-P-C4' energy: -94.403 flat angles P-C4'-P energy: -70.342 tors. eta vs tors. theta energy: -131.529 Dist. restrs. and SS energy: 43.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1296.934409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.934409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.808552 (E_RNA) where: Base-Base interactions energy: -913.748 where: short stacking energy: -363.560 Base-Backbone interact. energy: -0.933 local terms energy: -423.127725 where: bonds (distance) C4'-P energy: -81.980 bonds (distance) P-C4' energy: -84.869 flat angles C4'-P-C4' energy: -92.013 flat angles P-C4'-P energy: -59.816 tors. eta vs tors. theta energy: -104.450 Dist. restrs. and SS energy: 40.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1263.535322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.535322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.125202 (E_RNA) where: Base-Base interactions energy: -907.726 where: short stacking energy: -388.642 Base-Backbone interact. energy: -2.518 local terms energy: -401.881504 where: bonds (distance) C4'-P energy: -65.075 bonds (distance) P-C4' energy: -88.452 flat angles C4'-P-C4' energy: -77.967 flat angles P-C4'-P energy: -53.895 tors. eta vs tors. theta energy: -116.491 Dist. restrs. and SS energy: 48.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1216.279475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.279475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.038849 (E_RNA) where: Base-Base interactions energy: -880.959 where: short stacking energy: -374.542 Base-Backbone interact. energy: -2.581 local terms energy: -379.498542 where: bonds (distance) C4'-P energy: -52.021 bonds (distance) P-C4' energy: -83.819 flat angles C4'-P-C4' energy: -78.226 flat angles P-C4'-P energy: -56.673 tors. eta vs tors. theta energy: -108.759 Dist. restrs. and SS energy: 46.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1071.005202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.005202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.365975 (E_RNA) where: Base-Base interactions energy: -758.135 where: short stacking energy: -322.661 Base-Backbone interact. energy: -2.306 local terms energy: -353.924485 where: bonds (distance) C4'-P energy: -80.943 bonds (distance) P-C4' energy: -57.621 flat angles C4'-P-C4' energy: -74.232 flat angles P-C4'-P energy: -40.532 tors. eta vs tors. theta energy: -100.596 Dist. restrs. and SS energy: 43.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1086.782084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.782084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.558299 (E_RNA) where: Base-Base interactions energy: -802.375 where: short stacking energy: -307.134 Base-Backbone interact. energy: 1.367 local terms energy: -334.549550 where: bonds (distance) C4'-P energy: -79.453 bonds (distance) P-C4' energy: -66.662 flat angles C4'-P-C4' energy: -72.268 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -83.251 Dist. restrs. and SS energy: 48.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1533.171057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.171057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.815418 (E_RNA) where: Base-Base interactions energy: -1056.807 where: short stacking energy: -485.982 Base-Backbone interact. energy: -0.667 local terms energy: -517.341504 where: bonds (distance) C4'-P energy: -84.621 bonds (distance) P-C4' energy: -92.342 flat angles C4'-P-C4' energy: -106.000 flat angles P-C4'-P energy: -77.247 tors. eta vs tors. theta energy: -157.132 Dist. restrs. and SS energy: 41.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1439.874753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.874753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.995272 (E_RNA) where: Base-Base interactions energy: -1000.159 where: short stacking energy: -419.320 Base-Backbone interact. energy: -0.413 local terms energy: -483.423113 where: bonds (distance) C4'-P energy: -87.029 bonds (distance) P-C4' energy: -93.710 flat angles C4'-P-C4' energy: -103.545 flat angles P-C4'-P energy: -70.071 tors. eta vs tors. theta energy: -129.068 Dist. restrs. and SS energy: 44.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1421.462578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.462578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.956409 (E_RNA) where: Base-Base interactions energy: -1003.358 where: short stacking energy: -431.301 Base-Backbone interact. energy: 4.339 local terms energy: -467.938017 where: bonds (distance) C4'-P energy: -84.018 bonds (distance) P-C4' energy: -89.457 flat angles C4'-P-C4' energy: -91.730 flat angles P-C4'-P energy: -72.248 tors. eta vs tors. theta energy: -130.486 Dist. restrs. and SS energy: 45.494 (S_DIST_RNA) chem. 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: -1381.150391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.150391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.356588 (E_RNA) where: Base-Base interactions energy: -964.267 where: short stacking energy: -411.405 Base-Backbone interact. energy: -0.474 local terms energy: -461.615410 where: bonds (distance) C4'-P energy: -89.304 bonds (distance) P-C4' energy: -90.089 flat angles C4'-P-C4' energy: -92.557 flat angles P-C4'-P energy: -62.367 tors. eta vs tors. theta energy: -127.298 Dist. restrs. and SS energy: 45.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1367.773280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.773280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.563823 (E_RNA) where: Base-Base interactions energy: -987.004 where: short stacking energy: -418.014 Base-Backbone interact. energy: -2.741 local terms energy: -425.818323 where: bonds (distance) C4'-P energy: -67.132 bonds (distance) P-C4' energy: -95.652 flat angles C4'-P-C4' energy: -80.449 flat angles P-C4'-P energy: -57.385 tors. eta vs tors. theta energy: -125.200 Dist. restrs. and SS energy: 47.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1279.399424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.399424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.714709 (E_RNA) where: Base-Base interactions energy: -893.552 where: short stacking energy: -388.419 Base-Backbone interact. energy: -0.626 local terms energy: -428.536880 where: bonds (distance) C4'-P energy: -84.988 bonds (distance) P-C4' energy: -77.683 flat angles C4'-P-C4' energy: -86.207 flat angles P-C4'-P energy: -68.445 tors. eta vs tors. theta energy: -111.214 Dist. restrs. and SS energy: 43.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1298.030509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.030509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.696569 (E_RNA) where: Base-Base interactions energy: -928.102 where: short stacking energy: -389.774 Base-Backbone interact. energy: -1.609 local terms energy: -419.985474 where: bonds (distance) C4'-P energy: -83.711 bonds (distance) P-C4' energy: -76.572 flat angles C4'-P-C4' energy: -92.550 flat angles P-C4'-P energy: -51.045 tors. eta vs tors. theta energy: -116.107 Dist. restrs. and SS energy: 51.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1244.463720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.463720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.997657 (E_RNA) where: Base-Base interactions energy: -897.190 where: short stacking energy: -361.496 Base-Backbone interact. energy: 1.391 local terms energy: -392.198191 where: bonds (distance) C4'-P energy: -67.619 bonds (distance) P-C4' energy: -73.870 flat angles C4'-P-C4' energy: -84.773 flat angles P-C4'-P energy: -54.787 tors. eta vs tors. theta energy: -111.150 Dist. restrs. and SS energy: 43.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1114.404467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.404467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.762811 (E_RNA) where: Base-Base interactions energy: -791.157 where: short stacking energy: -331.398 Base-Backbone interact. energy: -1.494 local terms energy: -369.111944 where: bonds (distance) C4'-P energy: -59.906 bonds (distance) P-C4' energy: -78.357 flat angles C4'-P-C4' energy: -74.974 flat angles P-C4'-P energy: -55.570 tors. eta vs tors. theta energy: -100.305 Dist. restrs. and SS energy: 47.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1005.780857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.780857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.363221 (E_RNA) where: Base-Base interactions energy: -716.121 where: short stacking energy: -284.051 Base-Backbone interact. energy: 10.589 local terms energy: -351.831380 where: bonds (distance) C4'-P energy: -79.633 bonds (distance) P-C4' energy: -77.599 flat angles C4'-P-C4' energy: -70.422 flat angles P-C4'-P energy: -55.286 tors. eta vs tors. theta energy: -68.893 Dist. restrs. and SS energy: 51.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1520.675466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.675466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.593654 (E_RNA) where: Base-Base interactions energy: -1063.085 where: short stacking energy: -463.583 Base-Backbone interact. energy: -0.304 local terms energy: -501.204665 where: bonds (distance) C4'-P energy: -81.010 bonds (distance) P-C4' energy: -95.076 flat angles C4'-P-C4' energy: -106.751 flat angles P-C4'-P energy: -70.180 tors. eta vs tors. theta energy: -148.188 Dist. restrs. and SS energy: 43.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1431.872732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.872732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.454721 (E_RNA) where: Base-Base interactions energy: -1003.020 where: short stacking energy: -439.617 Base-Backbone interact. energy: -2.139 local terms energy: -470.295537 where: bonds (distance) C4'-P energy: -78.767 bonds (distance) P-C4' energy: -92.966 flat angles C4'-P-C4' energy: -94.913 flat angles P-C4'-P energy: -67.229 tors. eta vs tors. theta energy: -136.421 Dist. restrs. and SS energy: 43.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1442.311033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.311033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.788461 (E_RNA) where: Base-Base interactions energy: -1006.482 where: short stacking energy: -431.080 Base-Backbone interact. energy: -0.766 local terms energy: -484.540172 where: bonds (distance) C4'-P energy: -90.267 bonds (distance) P-C4' energy: -82.523 flat angles C4'-P-C4' energy: -105.142 flat angles P-C4'-P energy: -67.993 tors. eta vs tors. theta energy: -138.615 Dist. restrs. and SS energy: 49.477 (S_DIST_RNA) chem. 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: -1380.027358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.027358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.147971 (E_RNA) where: Base-Base interactions energy: -961.323 where: short stacking energy: -397.038 Base-Backbone interact. energy: -1.572 local terms energy: -461.252459 where: bonds (distance) C4'-P energy: -86.843 bonds (distance) P-C4' energy: -95.786 flat angles C4'-P-C4' energy: -86.704 flat angles P-C4'-P energy: -69.238 tors. eta vs tors. theta energy: -122.682 Dist. restrs. and SS energy: 44.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1376.421377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.421377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.974197 (E_RNA) where: Base-Base interactions energy: -965.978 where: short stacking energy: -385.439 Base-Backbone interact. energy: -0.970 local terms energy: -457.025568 where: bonds (distance) C4'-P energy: -82.544 bonds (distance) P-C4' energy: -75.729 flat angles C4'-P-C4' energy: -96.842 flat angles P-C4'-P energy: -66.090 tors. eta vs tors. theta energy: -135.821 Dist. restrs. and SS energy: 47.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1274.514882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.514882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.515824 (E_RNA) where: Base-Base interactions energy: -903.655 where: short stacking energy: -362.746 Base-Backbone interact. energy: -1.042 local terms energy: -409.818257 where: bonds (distance) C4'-P energy: -78.973 bonds (distance) P-C4' energy: -77.922 flat angles C4'-P-C4' energy: -87.773 flat angles P-C4'-P energy: -56.645 tors. eta vs tors. theta energy: -108.505 Dist. restrs. and SS energy: 40.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1286.122458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.122458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.617086 (E_RNA) where: Base-Base interactions energy: -939.899 where: short stacking energy: -411.806 Base-Backbone interact. energy: 1.736 local terms energy: -395.453640 where: bonds (distance) C4'-P energy: -79.014 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -88.018 flat angles P-C4'-P energy: -60.173 tors. eta vs tors. theta energy: -126.820 Dist. restrs. and SS energy: 47.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1246.391682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.391682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.551593 (E_RNA) where: Base-Base interactions energy: -885.986 where: short stacking energy: -366.569 Base-Backbone interact. energy: -2.983 local terms energy: -403.582685 where: bonds (distance) C4'-P energy: -78.261 bonds (distance) P-C4' energy: -72.692 flat angles C4'-P-C4' energy: -87.239 flat angles P-C4'-P energy: -58.529 tors. eta vs tors. theta energy: -106.862 Dist. restrs. and SS energy: 46.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1145.676189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.676189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.426569 (E_RNA) where: Base-Base interactions energy: -822.234 where: short stacking energy: -330.712 Base-Backbone interact. energy: 0.312 local terms energy: -378.504911 where: bonds (distance) C4'-P energy: -65.479 bonds (distance) P-C4' energy: -76.333 flat angles C4'-P-C4' energy: -88.402 flat angles P-C4'-P energy: -53.531 tors. eta vs tors. theta energy: -94.760 Dist. restrs. and SS energy: 54.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -979.996328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.996328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.608875 (E_RNA) where: Base-Base interactions energy: -689.867 where: short stacking energy: -291.251 Base-Backbone interact. energy: 0.228 local terms energy: -341.969171 where: bonds (distance) C4'-P energy: -69.629 bonds (distance) P-C4' energy: -75.439 flat angles C4'-P-C4' energy: -74.514 flat angles P-C4'-P energy: -50.592 tors. eta vs tors. theta energy: -71.795 Dist. restrs. and SS energy: 51.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1524.628902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.628902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.871203 (E_RNA) where: Base-Base interactions energy: -1053.615 where: short stacking energy: -472.476 Base-Backbone interact. energy: -1.598 local terms energy: -515.658171 where: bonds (distance) C4'-P energy: -90.130 bonds (distance) P-C4' energy: -87.791 flat angles C4'-P-C4' energy: -110.521 flat angles P-C4'-P energy: -75.576 tors. eta vs tors. theta energy: -151.640 Dist. restrs. and SS energy: 46.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1480.963544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.963544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.565054 (E_RNA) where: Base-Base interactions energy: -1035.418 where: short stacking energy: -449.082 Base-Backbone interact. energy: -1.869 local terms energy: -492.277710 where: bonds (distance) C4'-P energy: -88.370 bonds (distance) P-C4' energy: -86.641 flat angles C4'-P-C4' energy: -102.330 flat angles P-C4'-P energy: -74.170 tors. eta vs tors. theta energy: -140.766 Dist. restrs. and SS energy: 48.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1406.928971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.928971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.694856 (E_RNA) where: Base-Base interactions energy: -1003.006 where: short stacking energy: -427.429 Base-Backbone interact. energy: -0.430 local terms energy: -448.258609 where: bonds (distance) C4'-P energy: -81.780 bonds (distance) P-C4' energy: -73.721 flat angles C4'-P-C4' energy: -101.234 flat angles P-C4'-P energy: -64.367 tors. eta vs tors. theta energy: -127.156 Dist. restrs. and SS energy: 44.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1380.885468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.885468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.535493 (E_RNA) where: Base-Base interactions energy: -982.834 where: short stacking energy: -412.013 Base-Backbone interact. energy: -0.508 local terms energy: -444.194300 where: bonds (distance) C4'-P energy: -84.009 bonds (distance) P-C4' energy: -72.979 flat angles C4'-P-C4' energy: -100.097 flat angles P-C4'-P energy: -63.666 tors. eta vs tors. theta energy: -123.443 Dist. restrs. and SS energy: 46.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1370.935259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.935259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.229772 (E_RNA) where: Base-Base interactions energy: -954.149 where: short stacking energy: -419.415 Base-Backbone interact. energy: -0.461 local terms energy: -458.619490 where: bonds (distance) C4'-P energy: -79.224 bonds (distance) P-C4' energy: -89.559 flat angles C4'-P-C4' energy: -104.693 flat angles P-C4'-P energy: -61.743 tors. eta vs tors. theta energy: -123.400 Dist. restrs. and SS energy: 42.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1303.567399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.567399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.202805 (E_RNA) where: Base-Base interactions energy: -933.546 where: short stacking energy: -393.457 Base-Backbone interact. energy: 0.792 local terms energy: -411.449496 where: bonds (distance) C4'-P energy: -71.479 bonds (distance) P-C4' energy: -76.565 flat angles C4'-P-C4' energy: -86.430 flat angles P-C4'-P energy: -58.360 tors. eta vs tors. theta energy: -118.617 Dist. restrs. and SS energy: 40.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1222.482403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.482403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.283643 (E_RNA) where: Base-Base interactions energy: -872.935 where: short stacking energy: -366.340 Base-Backbone interact. energy: -2.813 local terms energy: -387.535833 where: bonds (distance) C4'-P energy: -69.751 bonds (distance) P-C4' energy: -80.451 flat angles C4'-P-C4' energy: -90.845 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -110.284 Dist. restrs. and SS energy: 40.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1252.067488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.067488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.762080 (E_RNA) where: Base-Base interactions energy: -891.203 where: short stacking energy: -365.635 Base-Backbone interact. energy: -2.838 local terms energy: -404.721013 where: bonds (distance) C4'-P energy: -76.867 bonds (distance) P-C4' energy: -68.147 flat angles C4'-P-C4' energy: -88.551 flat angles P-C4'-P energy: -56.187 tors. eta vs tors. theta energy: -114.969 Dist. restrs. and SS energy: 46.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1120.350020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.350020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.468352 (E_RNA) where: Base-Base interactions energy: -803.920 where: short stacking energy: -318.769 Base-Backbone interact. energy: 0.795 local terms energy: -362.343422 where: bonds (distance) C4'-P energy: -75.709 bonds (distance) P-C4' energy: -80.332 flat angles C4'-P-C4' energy: -75.942 flat angles P-C4'-P energy: -45.076 tors. eta vs tors. theta energy: -85.285 Dist. restrs. and SS energy: 45.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -998.727573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.727573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.332249 (E_RNA) where: Base-Base interactions energy: -693.065 where: short stacking energy: -279.242 Base-Backbone interact. energy: -3.568 local terms energy: -353.699817 where: bonds (distance) C4'-P energy: -64.488 bonds (distance) P-C4' energy: -80.083 flat angles C4'-P-C4' energy: -81.575 flat angles P-C4'-P energy: -53.229 tors. eta vs tors. theta energy: -74.325 Dist. restrs. and SS energy: 51.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1517.580761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.580761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.320654 (E_RNA) where: Base-Base interactions energy: -1039.202 where: short stacking energy: -451.275 Base-Backbone interact. energy: -3.272 local terms energy: -517.847155 where: bonds (distance) C4'-P energy: -91.425 bonds (distance) P-C4' energy: -99.932 flat angles C4'-P-C4' energy: -109.903 flat angles P-C4'-P energy: -72.579 tors. eta vs tors. theta energy: -144.009 Dist. restrs. and SS energy: 42.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1454.331420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.331420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.192744 (E_RNA) where: Base-Base interactions energy: -1034.208 where: short stacking energy: -453.071 Base-Backbone interact. energy: -2.773 local terms energy: -465.211437 where: bonds (distance) C4'-P energy: -87.512 bonds (distance) P-C4' energy: -69.816 flat angles C4'-P-C4' energy: -99.413 flat angles P-C4'-P energy: -74.324 tors. eta vs tors. theta energy: -134.146 Dist. restrs. and SS energy: 47.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1384.576826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.576826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.755310 (E_RNA) where: Base-Base interactions energy: -978.212 where: short stacking energy: -416.917 Base-Backbone interact. energy: -2.338 local terms energy: -447.205378 where: bonds (distance) C4'-P energy: -86.565 bonds (distance) P-C4' energy: -84.721 flat angles C4'-P-C4' energy: -92.909 flat angles P-C4'-P energy: -58.797 tors. eta vs tors. theta energy: -124.214 Dist. restrs. and SS energy: 43.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1399.930661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.930661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.392316 (E_RNA) where: Base-Base interactions energy: -973.657 where: short stacking energy: -413.856 Base-Backbone interact. energy: 0.556 local terms energy: -469.291889 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -86.537 flat angles C4'-P-C4' energy: -94.644 flat angles P-C4'-P energy: -69.757 tors. eta vs tors. theta energy: -135.770 Dist. restrs. and SS energy: 42.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1396.519743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.519743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.648739 (E_RNA) where: Base-Base interactions energy: -982.618 where: short stacking energy: -432.441 Base-Backbone interact. energy: -1.259 local terms energy: -458.771420 where: bonds (distance) C4'-P energy: -75.825 bonds (distance) P-C4' energy: -84.648 flat angles C4'-P-C4' energy: -104.469 flat angles P-C4'-P energy: -63.165 tors. eta vs tors. theta energy: -130.665 Dist. restrs. and SS energy: 46.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1304.615050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.615050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.839851 (E_RNA) where: Base-Base interactions energy: -911.650 where: short stacking energy: -385.500 Base-Backbone interact. energy: -1.469 local terms energy: -435.720750 where: bonds (distance) C4'-P energy: -85.576 bonds (distance) P-C4' energy: -77.668 flat angles C4'-P-C4' energy: -94.543 flat angles P-C4'-P energy: -61.292 tors. eta vs tors. theta energy: -116.641 Dist. restrs. and SS energy: 44.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1284.230957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.230957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.441327 (E_RNA) where: Base-Base interactions energy: -905.168 where: short stacking energy: -390.854 Base-Backbone interact. energy: -0.435 local terms energy: -416.838168 where: bonds (distance) C4'-P energy: -81.180 bonds (distance) P-C4' energy: -80.786 flat angles C4'-P-C4' energy: -82.643 flat angles P-C4'-P energy: -62.346 tors. eta vs tors. theta energy: -109.884 Dist. restrs. and SS energy: 38.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1244.212229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.212229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.756480 (E_RNA) where: Base-Base interactions energy: -884.576 where: short stacking energy: -365.710 Base-Backbone interact. energy: -1.079 local terms energy: -404.100709 where: bonds (distance) C4'-P energy: -68.834 bonds (distance) P-C4' energy: -86.149 flat angles C4'-P-C4' energy: -78.152 flat angles P-C4'-P energy: -63.301 tors. eta vs tors. theta energy: -107.664 Dist. restrs. and SS energy: 45.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1039.667074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.667074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.481944 (E_RNA) where: Base-Base interactions energy: -765.509 where: short stacking energy: -322.347 Base-Backbone interact. energy: 3.924 local terms energy: -327.896590 where: bonds (distance) C4'-P energy: -66.806 bonds (distance) P-C4' energy: -65.074 flat angles C4'-P-C4' energy: -65.849 flat angles P-C4'-P energy: -44.646 tors. eta vs tors. theta energy: -85.523 Dist. restrs. and SS energy: 49.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1018.535870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.535870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.773955 (E_RNA) where: Base-Base interactions energy: -719.573 where: short stacking energy: -292.239 Base-Backbone interact. energy: -1.985 local terms energy: -339.216098 where: bonds (distance) C4'-P energy: -62.050 bonds (distance) P-C4' energy: -72.279 flat angles C4'-P-C4' energy: -79.694 flat angles P-C4'-P energy: -42.783 tors. eta vs tors. theta energy: -82.410 Dist. restrs. and SS energy: 42.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1534.877799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.877799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.082737 (E_RNA) where: Base-Base interactions energy: -1066.432 where: short stacking energy: -454.066 Base-Backbone interact. energy: -1.559 local terms energy: -515.091051 where: bonds (distance) C4'-P energy: -91.519 bonds (distance) P-C4' energy: -104.343 flat angles C4'-P-C4' energy: -101.618 flat angles P-C4'-P energy: -76.032 tors. eta vs tors. theta energy: -141.580 Dist. restrs. and SS energy: 48.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1469.573968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.573968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.717527 (E_RNA) where: Base-Base interactions energy: -1021.192 where: short stacking energy: -437.732 Base-Backbone interact. energy: -1.571 local terms energy: -490.954967 where: bonds (distance) C4'-P energy: -102.599 bonds (distance) P-C4' energy: -74.930 flat angles C4'-P-C4' energy: -105.359 flat angles P-C4'-P energy: -74.204 tors. eta vs tors. theta energy: -133.862 Dist. restrs. and SS energy: 44.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1382.706338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.706338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.424704 (E_RNA) where: Base-Base interactions energy: -979.952 where: short stacking energy: -409.423 Base-Backbone interact. energy: -1.381 local terms energy: -443.091632 where: bonds (distance) C4'-P energy: -80.899 bonds (distance) P-C4' energy: -77.110 flat angles C4'-P-C4' energy: -102.206 flat angles P-C4'-P energy: -64.799 tors. eta vs tors. theta energy: -118.077 Dist. restrs. and SS energy: 41.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1399.111764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.111764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.414711 (E_RNA) where: Base-Base interactions energy: -982.319 where: short stacking energy: -429.353 Base-Backbone interact. energy: -2.720 local terms energy: -460.375876 where: bonds (distance) C4'-P energy: -81.404 bonds (distance) P-C4' energy: -93.211 flat angles C4'-P-C4' energy: -97.832 flat angles P-C4'-P energy: -68.457 tors. eta vs tors. theta energy: -119.472 Dist. restrs. and SS energy: 46.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1372.859038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.859038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.287575 (E_RNA) where: Base-Base interactions energy: -955.990 where: short stacking energy: -414.327 Base-Backbone interact. energy: 3.577 local terms energy: -459.875093 where: bonds (distance) C4'-P energy: -83.625 bonds (distance) P-C4' energy: -91.336 flat angles C4'-P-C4' energy: -92.317 flat angles P-C4'-P energy: -60.018 tors. eta vs tors. theta energy: -132.580 Dist. restrs. and SS energy: 39.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1334.686075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.686075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.101286 (E_RNA) where: Base-Base interactions energy: -935.443 where: short stacking energy: -385.977 Base-Backbone interact. energy: -0.860 local terms energy: -439.798510 where: bonds (distance) C4'-P energy: -64.582 bonds (distance) P-C4' energy: -83.713 flat angles C4'-P-C4' energy: -94.602 flat angles P-C4'-P energy: -68.894 tors. eta vs tors. theta energy: -128.007 Dist. restrs. and SS energy: 41.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1295.382241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.382241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.604915 (E_RNA) where: Base-Base interactions energy: -923.828 where: short stacking energy: -406.068 Base-Backbone interact. energy: -1.826 local terms energy: -409.951258 where: bonds (distance) C4'-P energy: -74.214 bonds (distance) P-C4' energy: -82.159 flat angles C4'-P-C4' energy: -97.479 flat angles P-C4'-P energy: -50.117 tors. eta vs tors. theta energy: -105.983 Dist. restrs. and SS energy: 40.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1232.072451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.072451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.336363 (E_RNA) where: Base-Base interactions energy: -865.890 where: short stacking energy: -349.370 Base-Backbone interact. energy: -0.676 local terms energy: -409.769992 where: bonds (distance) C4'-P energy: -75.668 bonds (distance) P-C4' energy: -74.098 flat angles C4'-P-C4' energy: -82.651 flat angles P-C4'-P energy: -63.152 tors. eta vs tors. theta energy: -114.201 Dist. restrs. and SS energy: 44.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1076.834770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.834770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.707222 (E_RNA) where: Base-Base interactions energy: -749.700 where: short stacking energy: -278.949 Base-Backbone interact. energy: -0.368 local terms energy: -374.639885 where: bonds (distance) C4'-P energy: -80.113 bonds (distance) P-C4' energy: -78.853 flat angles C4'-P-C4' energy: -79.913 flat angles P-C4'-P energy: -59.928 tors. eta vs tors. theta energy: -75.833 Dist. restrs. and SS energy: 47.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1023.662346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.662346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.429189 (E_RNA) where: Base-Base interactions energy: -743.256 where: short stacking energy: -294.510 Base-Backbone interact. energy: 1.151 local terms energy: -330.323357 where: bonds (distance) C4'-P energy: -54.356 bonds (distance) P-C4' energy: -58.567 flat angles C4'-P-C4' energy: -84.551 flat angles P-C4'-P energy: -43.994 tors. eta vs tors. theta energy: -88.856 Dist. restrs. and SS energy: 48.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1531.916448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.916448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.580116 (E_RNA) where: Base-Base interactions energy: -1069.631 where: short stacking energy: -469.572 Base-Backbone interact. energy: -0.765 local terms energy: -504.183507 where: bonds (distance) C4'-P energy: -84.153 bonds (distance) P-C4' energy: -92.854 flat angles C4'-P-C4' energy: -103.372 flat angles P-C4'-P energy: -72.666 tors. eta vs tors. theta energy: -151.139 Dist. restrs. and SS energy: 42.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1453.844592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.844592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.610031 (E_RNA) where: Base-Base interactions energy: -1018.712 where: short stacking energy: -454.375 Base-Backbone interact. energy: -0.177 local terms energy: -479.720459 where: bonds (distance) C4'-P energy: -80.024 bonds (distance) P-C4' energy: -89.344 flat angles C4'-P-C4' energy: -98.394 flat angles P-C4'-P energy: -69.684 tors. eta vs tors. theta energy: -142.275 Dist. restrs. and SS energy: 44.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1410.121032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.121032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.127461 (E_RNA) where: Base-Base interactions energy: -988.003 where: short stacking energy: -430.912 Base-Backbone interact. energy: -0.869 local terms energy: -472.254891 where: bonds (distance) C4'-P energy: -83.624 bonds (distance) P-C4' energy: -89.935 flat angles C4'-P-C4' energy: -93.430 flat angles P-C4'-P energy: -70.382 tors. eta vs tors. theta energy: -134.884 Dist. restrs. and SS energy: 51.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1375.216512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.216512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.463718 (E_RNA) where: Base-Base interactions energy: -978.225 where: short stacking energy: -414.397 Base-Backbone interact. energy: -1.210 local terms energy: -440.027980 where: bonds (distance) C4'-P energy: -75.630 bonds (distance) P-C4' energy: -77.880 flat angles C4'-P-C4' energy: -98.027 flat angles P-C4'-P energy: -64.990 tors. eta vs tors. theta energy: -123.500 Dist. restrs. and SS energy: 44.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1388.413226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.413226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.568222 (E_RNA) where: Base-Base interactions energy: -987.581 where: short stacking energy: -412.940 Base-Backbone interact. energy: -1.388 local terms energy: -439.599327 where: bonds (distance) C4'-P energy: -77.822 bonds (distance) P-C4' energy: -77.089 flat angles C4'-P-C4' energy: -90.616 flat angles P-C4'-P energy: -64.415 tors. eta vs tors. theta energy: -129.657 Dist. restrs. and SS energy: 40.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1312.391842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.391842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.233005 (E_RNA) where: Base-Base interactions energy: -935.502 where: short stacking energy: -388.685 Base-Backbone interact. energy: 2.174 local terms energy: -422.904172 where: bonds (distance) C4'-P energy: -78.938 bonds (distance) P-C4' energy: -79.418 flat angles C4'-P-C4' energy: -86.868 flat angles P-C4'-P energy: -52.951 tors. eta vs tors. theta energy: -124.729 Dist. restrs. and SS energy: 43.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1264.766496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.766496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.321697 (E_RNA) where: Base-Base interactions energy: -898.232 where: short stacking energy: -381.315 Base-Backbone interact. energy: 0.978 local terms energy: -406.067793 where: bonds (distance) C4'-P energy: -80.519 bonds (distance) P-C4' energy: -63.678 flat angles C4'-P-C4' energy: -88.173 flat angles P-C4'-P energy: -70.115 tors. eta vs tors. theta energy: -103.582 Dist. restrs. and SS energy: 38.555 (S_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: 314 Temperature: 1.250000 Total energy: -1231.604812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.604812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.512210 (E_RNA) where: Base-Base interactions energy: -908.845 where: short stacking energy: -360.431 Base-Backbone interact. energy: 0.220 local terms energy: -368.886369 where: bonds (distance) C4'-P energy: -53.485 bonds (distance) P-C4' energy: -74.176 flat angles C4'-P-C4' energy: -90.541 flat angles P-C4'-P energy: -39.810 tors. eta vs tors. theta energy: -110.875 Dist. restrs. and SS energy: 45.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -999.965112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.965112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.744084 (E_RNA) where: Base-Base interactions energy: -744.507 where: short stacking energy: -288.168 Base-Backbone interact. energy: 1.974 local terms energy: -306.210496 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -70.071 flat angles C4'-P-C4' energy: -67.251 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -86.919 Dist. restrs. and SS energy: 48.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1026.443565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.443565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.491838 (E_RNA) where: Base-Base interactions energy: -727.813 where: short stacking energy: -306.799 Base-Backbone interact. energy: 2.848 local terms energy: -347.527036 where: bonds (distance) C4'-P energy: -67.349 bonds (distance) P-C4' energy: -67.780 flat angles C4'-P-C4' energy: -77.308 flat angles P-C4'-P energy: -60.572 tors. eta vs tors. theta energy: -74.517 Dist. restrs. and SS energy: 46.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1501.239880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.239880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.478483 (E_RNA) where: Base-Base interactions energy: -1042.019 where: short stacking energy: -443.903 Base-Backbone interact. energy: -1.754 local terms energy: -498.705848 where: bonds (distance) C4'-P energy: -77.912 bonds (distance) P-C4' energy: -97.463 flat angles C4'-P-C4' energy: -108.704 flat angles P-C4'-P energy: -72.089 tors. eta vs tors. theta energy: -142.538 Dist. restrs. and SS energy: 41.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1461.094222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.094222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.253784 (E_RNA) where: Base-Base interactions energy: -1030.282 where: short stacking energy: -453.204 Base-Backbone interact. energy: -0.627 local terms energy: -476.344418 where: bonds (distance) C4'-P energy: -83.610 bonds (distance) P-C4' energy: -89.910 flat angles C4'-P-C4' energy: -104.727 flat angles P-C4'-P energy: -54.390 tors. eta vs tors. theta energy: -143.708 Dist. restrs. and SS energy: 46.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1445.561635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.561635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.219497 (E_RNA) where: Base-Base interactions energy: -1033.845 where: short stacking energy: -425.669 Base-Backbone interact. energy: -0.537 local terms energy: -461.837409 where: bonds (distance) C4'-P energy: -65.949 bonds (distance) P-C4' energy: -88.833 flat angles C4'-P-C4' energy: -103.193 flat angles P-C4'-P energy: -68.848 tors. eta vs tors. theta energy: -135.015 Dist. restrs. and SS energy: 50.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1403.488060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.488060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.418755 (E_RNA) where: Base-Base interactions energy: -972.972 where: short stacking energy: -415.295 Base-Backbone interact. energy: -1.124 local terms energy: -472.322500 where: bonds (distance) C4'-P energy: -77.195 bonds (distance) P-C4' energy: -95.462 flat angles C4'-P-C4' energy: -95.789 flat angles P-C4'-P energy: -80.031 tors. eta vs tors. theta energy: -123.846 Dist. restrs. and SS energy: 42.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1330.900272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.900272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.095889 (E_RNA) where: Base-Base interactions energy: -937.335 where: short stacking energy: -410.161 Base-Backbone interact. energy: -2.345 local terms energy: -435.416513 where: bonds (distance) C4'-P energy: -84.666 bonds (distance) P-C4' energy: -76.558 flat angles C4'-P-C4' energy: -87.847 flat angles P-C4'-P energy: -61.021 tors. eta vs tors. theta energy: -125.326 Dist. restrs. and SS energy: 44.196 (S_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: 315 Temperature: 1.150000 Total energy: -1310.682981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.682981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.319667 (E_RNA) where: Base-Base interactions energy: -945.931 where: short stacking energy: -392.443 Base-Backbone interact. energy: -1.792 local terms energy: -405.596447 where: bonds (distance) C4'-P energy: -77.495 bonds (distance) P-C4' energy: -66.518 flat angles C4'-P-C4' energy: -87.380 flat angles P-C4'-P energy: -56.084 tors. eta vs tors. theta energy: -118.119 Dist. restrs. and SS energy: 42.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1251.425792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.425792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.711108 (E_RNA) where: Base-Base interactions energy: -871.681 where: short stacking energy: -336.974 Base-Backbone interact. energy: -3.023 local terms energy: -423.006836 where: bonds (distance) C4'-P energy: -85.331 bonds (distance) P-C4' energy: -84.943 flat angles C4'-P-C4' energy: -84.728 flat angles P-C4'-P energy: -58.112 tors. eta vs tors. theta energy: -109.892 Dist. restrs. and SS energy: 46.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1213.146929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.146929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.830483 (E_RNA) where: Base-Base interactions energy: -850.930 where: short stacking energy: -354.153 Base-Backbone interact. energy: -1.231 local terms energy: -405.668818 where: bonds (distance) C4'-P energy: -80.069 bonds (distance) P-C4' energy: -60.393 flat angles C4'-P-C4' energy: -90.493 flat angles P-C4'-P energy: -62.154 tors. eta vs tors. theta energy: -112.559 Dist. restrs. and SS energy: 44.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1053.660828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.660828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.244059 (E_RNA) where: Base-Base interactions energy: -759.422 where: short stacking energy: -304.175 Base-Backbone interact. energy: -0.623 local terms energy: -343.198389 where: bonds (distance) C4'-P energy: -70.304 bonds (distance) P-C4' energy: -62.756 flat angles C4'-P-C4' energy: -61.516 flat angles P-C4'-P energy: -56.480 tors. eta vs tors. theta energy: -92.142 Dist. restrs. and SS energy: 49.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1013.235397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.235397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.061889 (E_RNA) where: Base-Base interactions energy: -724.433 where: short stacking energy: -282.446 Base-Backbone interact. energy: -0.817 local terms energy: -340.812374 where: bonds (distance) C4'-P energy: -73.480 bonds (distance) P-C4' energy: -60.256 flat angles C4'-P-C4' energy: -78.924 flat angles P-C4'-P energy: -47.610 tors. eta vs tors. theta energy: -80.542 Dist. restrs. and SS energy: 52.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1527.019906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.019906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.660942 (E_RNA) where: Base-Base interactions energy: -1082.305 where: short stacking energy: -471.666 Base-Backbone interact. energy: -1.285 local terms energy: -491.071255 where: bonds (distance) C4'-P energy: -86.175 bonds (distance) P-C4' energy: -88.653 flat angles C4'-P-C4' energy: -105.590 flat angles P-C4'-P energy: -69.906 tors. eta vs tors. theta energy: -140.748 Dist. restrs. and SS energy: 47.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1463.171641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.171641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.123094 (E_RNA) where: Base-Base interactions energy: -1022.830 where: short stacking energy: -439.106 Base-Backbone interact. energy: -1.670 local terms energy: -481.622695 where: bonds (distance) C4'-P energy: -74.584 bonds (distance) P-C4' energy: -96.056 flat angles C4'-P-C4' energy: -108.202 flat angles P-C4'-P energy: -72.016 tors. eta vs tors. theta energy: -130.765 Dist. restrs. and SS energy: 42.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1473.260291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.260291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.443691 (E_RNA) where: Base-Base interactions energy: -1044.811 where: short stacking energy: -430.659 Base-Backbone interact. energy: -3.044 local terms energy: -467.588753 where: bonds (distance) C4'-P energy: -93.141 bonds (distance) P-C4' energy: -83.936 flat angles C4'-P-C4' energy: -96.011 flat angles P-C4'-P energy: -68.642 tors. eta vs tors. theta energy: -125.859 Dist. restrs. and SS energy: 42.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1421.598920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.598920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.111534 (E_RNA) where: Base-Base interactions energy: -987.031 where: short stacking energy: -401.678 Base-Backbone interact. energy: -1.568 local terms energy: -475.512204 where: bonds (distance) C4'-P energy: -89.660 bonds (distance) P-C4' energy: -87.490 flat angles C4'-P-C4' energy: -101.389 flat angles P-C4'-P energy: -66.386 tors. eta vs tors. theta energy: -130.587 Dist. restrs. and SS energy: 42.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1338.579997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.579997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.396454 (E_RNA) where: Base-Base interactions energy: -939.413 where: short stacking energy: -388.668 Base-Backbone interact. energy: -3.915 local terms energy: -446.068602 where: bonds (distance) C4'-P energy: -81.975 bonds (distance) P-C4' energy: -92.210 flat angles C4'-P-C4' energy: -85.099 flat angles P-C4'-P energy: -60.940 tors. eta vs tors. theta energy: -125.845 Dist. restrs. and SS energy: 50.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1299.704278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.704278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.929757 (E_RNA) where: Base-Base interactions energy: -926.391 where: short stacking energy: -381.750 Base-Backbone interact. energy: 0.531 local terms energy: -421.070010 where: bonds (distance) C4'-P energy: -70.389 bonds (distance) P-C4' energy: -74.039 flat angles C4'-P-C4' energy: -91.296 flat angles P-C4'-P energy: -64.488 tors. eta vs tors. theta energy: -120.857 Dist. restrs. and SS energy: 47.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1239.044280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.044280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.115078 (E_RNA) where: Base-Base interactions energy: -869.788 where: short stacking energy: -365.770 Base-Backbone interact. energy: -0.564 local terms energy: -410.762672 where: bonds (distance) C4'-P energy: -79.644 bonds (distance) P-C4' energy: -75.705 flat angles C4'-P-C4' energy: -89.088 flat angles P-C4'-P energy: -63.842 tors. eta vs tors. theta energy: -102.483 Dist. restrs. and SS energy: 42.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1217.390561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.390561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.874443 (E_RNA) where: Base-Base interactions energy: -873.052 where: short stacking energy: -364.054 Base-Backbone interact. energy: -2.004 local terms energy: -388.818860 where: bonds (distance) C4'-P energy: -62.509 bonds (distance) P-C4' energy: -77.646 flat angles C4'-P-C4' energy: -78.114 flat angles P-C4'-P energy: -57.890 tors. eta vs tors. theta energy: -112.660 Dist. restrs. and SS energy: 46.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1072.171857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.171857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.294832 (E_RNA) where: Base-Base interactions energy: -787.128 where: short stacking energy: -308.004 Base-Backbone interact. energy: 2.576 local terms energy: -341.742638 where: bonds (distance) C4'-P energy: -86.531 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -73.201 flat angles P-C4'-P energy: -44.996 tors. eta vs tors. theta energy: -86.505 Dist. restrs. and SS energy: 54.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1026.484612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.484612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.974704 (E_RNA) where: Base-Base interactions energy: -706.967 where: short stacking energy: -295.348 Base-Backbone interact. energy: 1.491 local terms energy: -371.499124 where: bonds (distance) C4'-P energy: -69.447 bonds (distance) P-C4' energy: -77.279 flat angles C4'-P-C4' energy: -85.307 flat angles P-C4'-P energy: -48.257 tors. eta vs tors. theta energy: -91.210 Dist. restrs. and SS energy: 50.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1519.513725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.513725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.743027 (E_RNA) where: Base-Base interactions energy: -1078.355 where: short stacking energy: -456.282 Base-Backbone interact. energy: 0.140 local terms energy: -486.527362 where: bonds (distance) C4'-P energy: -99.432 bonds (distance) P-C4' energy: -93.597 flat angles C4'-P-C4' energy: -94.555 flat angles P-C4'-P energy: -62.591 tors. eta vs tors. theta energy: -136.352 Dist. restrs. and SS energy: 45.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1498.137409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.137409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.170681 (E_RNA) where: Base-Base interactions energy: -1065.258 where: short stacking energy: -447.862 Base-Backbone interact. energy: -1.543 local terms energy: -482.369534 where: bonds (distance) C4'-P energy: -95.978 bonds (distance) P-C4' energy: -88.924 flat angles C4'-P-C4' energy: -99.695 flat angles P-C4'-P energy: -62.440 tors. eta vs tors. theta energy: -135.333 Dist. restrs. and SS energy: 51.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1425.693182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.693182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.019441 (E_RNA) where: Base-Base interactions energy: -1005.333 where: short stacking energy: -427.732 Base-Backbone interact. energy: -0.147 local terms energy: -463.539282 where: bonds (distance) C4'-P energy: -68.878 bonds (distance) P-C4' energy: -87.176 flat angles C4'-P-C4' energy: -98.991 flat angles P-C4'-P energy: -78.213 tors. eta vs tors. theta energy: -130.281 Dist. restrs. and SS energy: 43.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1412.493799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.493799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.102078 (E_RNA) where: Base-Base interactions energy: -1005.352 where: short stacking energy: -438.182 Base-Backbone interact. energy: -1.759 local terms energy: -450.991105 where: bonds (distance) C4'-P energy: -76.095 bonds (distance) P-C4' energy: -83.194 flat angles C4'-P-C4' energy: -91.544 flat angles P-C4'-P energy: -71.993 tors. eta vs tors. theta energy: -128.164 Dist. restrs. and SS energy: 45.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1312.796161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.796161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.810474 (E_RNA) where: Base-Base interactions energy: -897.447 where: short stacking energy: -378.915 Base-Backbone interact. energy: -1.740 local terms energy: -458.623296 where: bonds (distance) C4'-P energy: -86.413 bonds (distance) P-C4' energy: -92.987 flat angles C4'-P-C4' energy: -95.534 flat angles P-C4'-P energy: -65.716 tors. eta vs tors. theta energy: -117.973 Dist. restrs. and SS energy: 45.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1306.831657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.831657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.366324 (E_RNA) where: Base-Base interactions energy: -939.882 where: short stacking energy: -389.649 Base-Backbone interact. energy: -1.662 local terms energy: -408.821946 where: bonds (distance) C4'-P energy: -67.565 bonds (distance) P-C4' energy: -77.976 flat angles C4'-P-C4' energy: -88.127 flat angles P-C4'-P energy: -55.009 tors. eta vs tors. theta energy: -120.145 Dist. restrs. and SS energy: 43.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1297.844695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.844695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.657462 (E_RNA) where: Base-Base interactions energy: -938.702 where: short stacking energy: -398.139 Base-Backbone interact. energy: -0.928 local terms energy: -407.027230 where: bonds (distance) C4'-P energy: -81.093 bonds (distance) P-C4' energy: -69.581 flat angles C4'-P-C4' energy: -91.313 flat angles P-C4'-P energy: -49.809 tors. eta vs tors. theta energy: -115.231 Dist. restrs. and SS energy: 48.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1174.377981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.377981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.348895 (E_RNA) where: Base-Base interactions energy: -852.283 where: short stacking energy: -340.198 Base-Backbone interact. energy: 1.330 local terms energy: -370.395501 where: bonds (distance) C4'-P energy: -74.728 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -83.828 flat angles P-C4'-P energy: -50.338 tors. eta vs tors. theta energy: -109.818 Dist. restrs. and SS energy: 46.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1101.636164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.636164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.573565 (E_RNA) where: Base-Base interactions energy: -819.079 where: short stacking energy: -342.664 Base-Backbone interact. energy: -3.723 local terms energy: -331.771945 where: bonds (distance) C4'-P energy: -74.755 bonds (distance) P-C4' energy: -66.752 flat angles C4'-P-C4' energy: -67.213 flat angles P-C4'-P energy: -38.109 tors. eta vs tors. theta energy: -84.943 Dist. restrs. and SS energy: 52.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -997.434618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.434618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.066865 (E_RNA) where: Base-Base interactions energy: -678.561 where: short stacking energy: -302.977 Base-Backbone interact. energy: -0.964 local terms energy: -360.542532 where: bonds (distance) C4'-P energy: -65.897 bonds (distance) P-C4' energy: -77.286 flat angles C4'-P-C4' energy: -78.814 flat angles P-C4'-P energy: -49.937 tors. eta vs tors. theta energy: -88.609 Dist. restrs. and SS energy: 42.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1533.792301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.792301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.687518 (E_RNA) where: Base-Base interactions energy: -1054.409 where: short stacking energy: -454.588 Base-Backbone interact. energy: -2.024 local terms energy: -522.254229 where: bonds (distance) C4'-P energy: -104.977 bonds (distance) P-C4' energy: -99.524 flat angles C4'-P-C4' energy: -103.155 flat angles P-C4'-P energy: -73.616 tors. eta vs tors. theta energy: -140.982 Dist. restrs. and SS energy: 44.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1483.886697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.886697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.163735 (E_RNA) where: Base-Base interactions energy: -1056.218 where: short stacking energy: -449.745 Base-Backbone interact. energy: -0.073 local terms energy: -471.872247 where: bonds (distance) C4'-P energy: -84.576 bonds (distance) P-C4' energy: -81.785 flat angles C4'-P-C4' energy: -107.438 flat angles P-C4'-P energy: -65.389 tors. eta vs tors. theta energy: -132.684 Dist. restrs. and SS energy: 44.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1474.783914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.783914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.867957 (E_RNA) where: Base-Base interactions energy: -1026.766 where: short stacking energy: -440.726 Base-Backbone interact. energy: 0.038 local terms energy: -495.139971 where: bonds (distance) C4'-P energy: -84.147 bonds (distance) P-C4' energy: -90.143 flat angles C4'-P-C4' energy: -105.910 flat angles P-C4'-P energy: -77.530 tors. eta vs tors. theta energy: -137.411 Dist. restrs. and SS energy: 47.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1411.949722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.949722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.404736 (E_RNA) where: Base-Base interactions energy: -988.569 where: short stacking energy: -434.157 Base-Backbone interact. energy: -0.693 local terms energy: -466.142423 where: bonds (distance) C4'-P energy: -90.389 bonds (distance) P-C4' energy: -75.843 flat angles C4'-P-C4' energy: -95.484 flat angles P-C4'-P energy: -71.162 tors. eta vs tors. theta energy: -133.265 Dist. restrs. and SS energy: 43.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1342.069804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.069804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.692129 (E_RNA) where: Base-Base interactions energy: -967.608 where: short stacking energy: -398.181 Base-Backbone interact. energy: -0.767 local terms energy: -416.317774 where: bonds (distance) C4'-P energy: -65.536 bonds (distance) P-C4' energy: -84.395 flat angles C4'-P-C4' energy: -90.433 flat angles P-C4'-P energy: -59.119 tors. eta vs tors. theta energy: -116.834 Dist. restrs. and SS energy: 42.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1313.034604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.034604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.083993 (E_RNA) where: Base-Base interactions energy: -925.219 where: short stacking energy: -395.117 Base-Backbone interact. energy: 1.635 local terms energy: -434.499356 where: bonds (distance) C4'-P energy: -77.428 bonds (distance) P-C4' energy: -79.366 flat angles C4'-P-C4' energy: -85.880 flat angles P-C4'-P energy: -70.673 tors. eta vs tors. theta energy: -121.154 Dist. restrs. and SS energy: 45.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1303.453864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.453864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.908916 (E_RNA) where: Base-Base interactions energy: -923.941 where: short stacking energy: -379.281 Base-Backbone interact. energy: -3.397 local terms energy: -419.570510 where: bonds (distance) C4'-P energy: -79.750 bonds (distance) P-C4' energy: -77.682 flat angles C4'-P-C4' energy: -84.309 flat angles P-C4'-P energy: -65.266 tors. eta vs tors. theta energy: -112.563 Dist. restrs. and SS energy: 43.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1144.338493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.338493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.877199 (E_RNA) where: Base-Base interactions energy: -816.679 where: short stacking energy: -337.019 Base-Backbone interact. energy: -0.621 local terms energy: -374.577148 where: bonds (distance) C4'-P energy: -67.246 bonds (distance) P-C4' energy: -71.236 flat angles C4'-P-C4' energy: -90.296 flat angles P-C4'-P energy: -53.609 tors. eta vs tors. theta energy: -92.190 Dist. restrs. and SS energy: 47.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1079.242810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.242810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.862647 (E_RNA) where: Base-Base interactions energy: -729.083 where: short stacking energy: -299.292 Base-Backbone interact. energy: -2.027 local terms energy: -397.752973 where: bonds (distance) C4'-P energy: -88.077 bonds (distance) P-C4' energy: -71.415 flat angles C4'-P-C4' energy: -89.988 flat angles P-C4'-P energy: -50.323 tors. eta vs tors. theta energy: -97.950 Dist. restrs. and SS energy: 49.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1035.271179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.271179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.121031 (E_RNA) where: Base-Base interactions energy: -751.828 where: short stacking energy: -327.030 Base-Backbone interact. energy: -1.495 local terms energy: -330.798207 where: bonds (distance) C4'-P energy: -75.773 bonds (distance) P-C4' energy: -68.141 flat angles C4'-P-C4' energy: -65.112 flat angles P-C4'-P energy: -45.115 tors. eta vs tors. theta energy: -76.659 Dist. restrs. and SS energy: 48.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1513.786700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.786700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.586671 (E_RNA) where: Base-Base interactions energy: -1061.293 where: short stacking energy: -441.598 Base-Backbone interact. energy: -2.591 local terms energy: -494.702573 where: bonds (distance) C4'-P energy: -87.380 bonds (distance) P-C4' energy: -82.376 flat angles C4'-P-C4' energy: -106.513 flat angles P-C4'-P energy: -79.978 tors. eta vs tors. theta energy: -138.455 Dist. restrs. and SS energy: 44.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1474.003941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.003941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.080008 (E_RNA) where: Base-Base interactions energy: -1023.351 where: short stacking energy: -425.028 Base-Backbone interact. energy: -1.124 local terms energy: -495.605510 where: bonds (distance) C4'-P energy: -94.205 bonds (distance) P-C4' energy: -87.406 flat angles C4'-P-C4' energy: -102.044 flat angles P-C4'-P energy: -74.562 tors. eta vs tors. theta energy: -137.389 Dist. restrs. and SS energy: 46.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1449.339074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.339074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.480791 (E_RNA) where: Base-Base interactions energy: -1022.532 where: short stacking energy: -421.504 Base-Backbone interact. energy: -0.005 local terms energy: -472.943785 where: bonds (distance) C4'-P energy: -78.354 bonds (distance) P-C4' energy: -82.332 flat angles C4'-P-C4' energy: -115.770 flat angles P-C4'-P energy: -61.479 tors. eta vs tors. theta energy: -135.008 Dist. restrs. and SS energy: 46.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1411.699865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.699865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.419436 (E_RNA) where: Base-Base interactions energy: -995.123 where: short stacking energy: -427.383 Base-Backbone interact. energy: -2.457 local terms energy: -460.839171 where: bonds (distance) C4'-P energy: -82.452 bonds (distance) P-C4' energy: -94.041 flat angles C4'-P-C4' energy: -93.893 flat angles P-C4'-P energy: -62.441 tors. eta vs tors. theta energy: -128.012 Dist. restrs. and SS energy: 46.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1327.029541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.029541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.606234 (E_RNA) where: Base-Base interactions energy: -926.199 where: short stacking energy: -386.068 Base-Backbone interact. energy: -3.259 local terms energy: -445.148520 where: bonds (distance) C4'-P energy: -79.949 bonds (distance) P-C4' energy: -92.926 flat angles C4'-P-C4' energy: -91.606 flat angles P-C4'-P energy: -59.485 tors. eta vs tors. theta energy: -121.182 Dist. restrs. and SS energy: 47.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1316.203973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.203973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.641032 (E_RNA) where: Base-Base interactions energy: -911.175 where: short stacking energy: -384.886 Base-Backbone interact. energy: -2.426 local terms energy: -451.039651 where: bonds (distance) C4'-P energy: -69.923 bonds (distance) P-C4' energy: -84.595 flat angles C4'-P-C4' energy: -109.325 flat angles P-C4'-P energy: -66.605 tors. eta vs tors. theta energy: -120.591 Dist. restrs. and SS energy: 48.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1272.353518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.353518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.507808 (E_RNA) where: Base-Base interactions energy: -900.552 where: short stacking energy: -375.701 Base-Backbone interact. energy: -3.033 local terms energy: -411.922244 where: bonds (distance) C4'-P energy: -68.343 bonds (distance) P-C4' energy: -77.310 flat angles C4'-P-C4' energy: -99.362 flat angles P-C4'-P energy: -55.110 tors. eta vs tors. theta energy: -111.797 Dist. restrs. and SS energy: 43.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1146.691436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.691436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.403523 (E_RNA) where: Base-Base interactions energy: -809.059 where: short stacking energy: -323.518 Base-Backbone interact. energy: 3.476 local terms energy: -388.819776 where: bonds (distance) C4'-P energy: -78.794 bonds (distance) P-C4' energy: -81.748 flat angles C4'-P-C4' energy: -70.926 flat angles P-C4'-P energy: -51.809 tors. eta vs tors. theta energy: -105.542 Dist. restrs. and SS energy: 47.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1149.609132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.609132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.996433 (E_RNA) where: Base-Base interactions energy: -830.941 where: short stacking energy: -335.756 Base-Backbone interact. energy: 0.797 local terms energy: -368.852753 where: bonds (distance) C4'-P energy: -70.646 bonds (distance) P-C4' energy: -67.504 flat angles C4'-P-C4' energy: -86.026 flat angles P-C4'-P energy: -50.400 tors. eta vs tors. theta energy: -94.277 Dist. restrs. and SS energy: 49.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1033.980051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.980051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.535105 (E_RNA) where: Base-Base interactions energy: -742.419 where: short stacking energy: -306.972 Base-Backbone interact. energy: -0.582 local terms energy: -340.533716 where: bonds (distance) C4'-P energy: -73.221 bonds (distance) P-C4' energy: -59.160 flat angles C4'-P-C4' energy: -82.158 flat angles P-C4'-P energy: -53.485 tors. eta vs tors. theta energy: -72.511 Dist. restrs. and SS energy: 49.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1531.249852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.249852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.808773 (E_RNA) where: Base-Base interactions energy: -1079.748 where: short stacking energy: -454.317 Base-Backbone interact. energy: 3.224 local terms energy: -498.284597 where: bonds (distance) C4'-P energy: -94.761 bonds (distance) P-C4' energy: -91.152 flat angles C4'-P-C4' energy: -103.351 flat angles P-C4'-P energy: -74.597 tors. eta vs tors. theta energy: -134.423 Dist. restrs. and SS energy: 43.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1469.601077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.601077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.285722 (E_RNA) where: Base-Base interactions energy: -1031.571 where: short stacking energy: -449.582 Base-Backbone interact. energy: -2.294 local terms energy: -483.420453 where: bonds (distance) C4'-P energy: -87.035 bonds (distance) P-C4' energy: -93.190 flat angles C4'-P-C4' energy: -101.855 flat angles P-C4'-P energy: -60.475 tors. eta vs tors. theta energy: -140.866 Dist. restrs. and SS energy: 47.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1465.003683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.003683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.640391 (E_RNA) where: Base-Base interactions energy: -1042.636 where: short stacking energy: -435.270 Base-Backbone interact. energy: 5.168 local terms energy: -477.171739 where: bonds (distance) C4'-P energy: -80.917 bonds (distance) P-C4' energy: -98.093 flat angles C4'-P-C4' energy: -101.989 flat angles P-C4'-P energy: -63.083 tors. eta vs tors. theta energy: -133.090 Dist. restrs. and SS energy: 49.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1411.482517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.482517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.018953 (E_RNA) where: Base-Base interactions energy: -1000.427 where: short stacking energy: -425.048 Base-Backbone interact. energy: -1.736 local terms energy: -449.855783 where: bonds (distance) C4'-P energy: -76.129 bonds (distance) P-C4' energy: -85.822 flat angles C4'-P-C4' energy: -94.153 flat angles P-C4'-P energy: -64.003 tors. eta vs tors. theta energy: -129.749 Dist. restrs. and SS energy: 40.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1344.787803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.787803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.202350 (E_RNA) where: Base-Base interactions energy: -972.717 where: short stacking energy: -396.208 Base-Backbone interact. energy: 0.946 local terms energy: -421.432108 where: bonds (distance) C4'-P energy: -73.093 bonds (distance) P-C4' energy: -72.347 flat angles C4'-P-C4' energy: -92.550 flat angles P-C4'-P energy: -62.612 tors. eta vs tors. theta energy: -120.831 Dist. restrs. and SS energy: 48.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1308.615729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.615729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.631543 (E_RNA) where: Base-Base interactions energy: -932.404 where: short stacking energy: -401.499 Base-Backbone interact. energy: -1.478 local terms energy: -424.749849 where: bonds (distance) C4'-P energy: -81.059 bonds (distance) P-C4' energy: -73.454 flat angles C4'-P-C4' energy: -95.387 flat angles P-C4'-P energy: -49.828 tors. eta vs tors. theta energy: -125.022 Dist. restrs. and SS energy: 50.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1277.035814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.035814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.955886 (E_RNA) where: Base-Base interactions energy: -906.630 where: short stacking energy: -374.883 Base-Backbone interact. energy: -0.429 local terms energy: -415.896413 where: bonds (distance) C4'-P energy: -77.193 bonds (distance) P-C4' energy: -83.453 flat angles C4'-P-C4' energy: -82.111 flat angles P-C4'-P energy: -59.554 tors. eta vs tors. theta energy: -113.586 Dist. restrs. and SS energy: 45.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1142.903955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.903955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.277719 (E_RNA) where: Base-Base interactions energy: -818.559 where: short stacking energy: -314.724 Base-Backbone interact. energy: -2.223 local terms energy: -368.495471 where: bonds (distance) C4'-P energy: -74.620 bonds (distance) P-C4' energy: -67.358 flat angles C4'-P-C4' energy: -86.269 flat angles P-C4'-P energy: -55.823 tors. eta vs tors. theta energy: -84.425 Dist. restrs. and SS energy: 46.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1109.598625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.598625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.229281 (E_RNA) where: Base-Base interactions energy: -791.808 where: short stacking energy: -345.877 Base-Backbone interact. energy: -0.341 local terms energy: -356.080319 where: bonds (distance) C4'-P energy: -55.729 bonds (distance) P-C4' energy: -61.966 flat angles C4'-P-C4' energy: -92.690 flat angles P-C4'-P energy: -55.110 tors. eta vs tors. theta energy: -90.585 Dist. restrs. and SS energy: 38.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1005.368449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.368449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.797454 (E_RNA) where: Base-Base interactions energy: -715.732 where: short stacking energy: -277.772 Base-Backbone interact. energy: -1.744 local terms energy: -340.321189 where: bonds (distance) C4'-P energy: -66.033 bonds (distance) P-C4' energy: -76.076 flat angles C4'-P-C4' energy: -76.113 flat angles P-C4'-P energy: -38.577 tors. eta vs tors. theta energy: -83.522 Dist. restrs. and SS energy: 52.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1535.889263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.889263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.250159 (E_RNA) where: Base-Base interactions energy: -1054.267 where: short stacking energy: -450.864 Base-Backbone interact. energy: -2.994 local terms energy: -521.989651 where: bonds (distance) C4'-P energy: -96.517 bonds (distance) P-C4' energy: -98.261 flat angles C4'-P-C4' energy: -113.300 flat angles P-C4'-P energy: -73.042 tors. eta vs tors. theta energy: -140.869 Dist. restrs. and SS energy: 43.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1499.533550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.533550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.798602 (E_RNA) where: Base-Base interactions energy: -1063.676 where: short stacking energy: -441.474 Base-Backbone interact. energy: -2.120 local terms energy: -477.001823 where: bonds (distance) C4'-P energy: -88.187 bonds (distance) P-C4' energy: -85.612 flat angles C4'-P-C4' energy: -105.224 flat angles P-C4'-P energy: -66.302 tors. eta vs tors. theta energy: -131.677 Dist. restrs. and SS energy: 43.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1437.409147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.409147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.646849 (E_RNA) where: Base-Base interactions energy: -993.150 where: short stacking energy: -445.340 Base-Backbone interact. energy: 1.677 local terms energy: -495.173978 where: bonds (distance) C4'-P energy: -93.857 bonds (distance) P-C4' energy: -83.424 flat angles C4'-P-C4' energy: -104.712 flat angles P-C4'-P energy: -72.740 tors. eta vs tors. theta energy: -140.441 Dist. restrs. and SS energy: 49.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1386.404620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.404620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.766177 (E_RNA) where: Base-Base interactions energy: -970.535 where: short stacking energy: -407.020 Base-Backbone interact. energy: -4.486 local terms energy: -457.745865 where: bonds (distance) C4'-P energy: -87.198 bonds (distance) P-C4' energy: -93.450 flat angles C4'-P-C4' energy: -91.697 flat angles P-C4'-P energy: -70.502 tors. eta vs tors. theta energy: -114.898 Dist. restrs. and SS energy: 46.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1334.397420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.397420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.564228 (E_RNA) where: Base-Base interactions energy: -925.985 where: short stacking energy: -399.820 Base-Backbone interact. energy: -1.660 local terms energy: -453.919090 where: bonds (distance) C4'-P energy: -86.822 bonds (distance) P-C4' energy: -78.164 flat angles C4'-P-C4' energy: -102.544 flat angles P-C4'-P energy: -62.403 tors. eta vs tors. theta energy: -123.985 Dist. restrs. and SS energy: 47.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1361.715185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.715185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.390492 (E_RNA) where: Base-Base interactions energy: -972.039 where: short stacking energy: -403.645 Base-Backbone interact. energy: -1.201 local terms energy: -430.150752 where: bonds (distance) C4'-P energy: -72.485 bonds (distance) P-C4' energy: -84.346 flat angles C4'-P-C4' energy: -98.417 flat angles P-C4'-P energy: -52.751 tors. eta vs tors. theta energy: -122.151 Dist. restrs. and SS energy: 41.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1280.116710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.116710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.785328 (E_RNA) where: Base-Base interactions energy: -919.227 where: short stacking energy: -376.136 Base-Backbone interact. energy: 0.865 local terms energy: -413.422505 where: bonds (distance) C4'-P energy: -70.367 bonds (distance) P-C4' energy: -82.621 flat angles C4'-P-C4' energy: -89.572 flat angles P-C4'-P energy: -56.120 tors. eta vs tors. theta energy: -114.743 Dist. restrs. and SS energy: 51.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1123.002127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.002127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.784333 (E_RNA) where: Base-Base interactions energy: -803.064 where: short stacking energy: -327.918 Base-Backbone interact. energy: 0.531 local terms energy: -374.251406 where: bonds (distance) C4'-P energy: -67.774 bonds (distance) P-C4' energy: -71.892 flat angles C4'-P-C4' energy: -90.542 flat angles P-C4'-P energy: -47.981 tors. eta vs tors. theta energy: -96.064 Dist. restrs. and SS energy: 53.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1099.407402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.407402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.983827 (E_RNA) where: Base-Base interactions energy: -768.470 where: short stacking energy: -317.010 Base-Backbone interact. energy: -2.232 local terms energy: -371.282033 where: bonds (distance) C4'-P energy: -69.354 bonds (distance) P-C4' energy: -78.369 flat angles C4'-P-C4' energy: -82.616 flat angles P-C4'-P energy: -47.641 tors. eta vs tors. theta energy: -93.302 Dist. restrs. and SS energy: 42.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1014.735356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.735356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.239928 (E_RNA) where: Base-Base interactions energy: -719.078 where: short stacking energy: -299.394 Base-Backbone interact. energy: -2.178 local terms energy: -345.984407 where: bonds (distance) C4'-P energy: -80.921 bonds (distance) P-C4' energy: -71.503 flat angles C4'-P-C4' energy: -71.553 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -83.185 Dist. restrs. and SS energy: 52.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1516.391854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.391854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.822746 (E_RNA) where: Base-Base interactions energy: -1066.060 where: short stacking energy: -444.110 Base-Backbone interact. energy: 0.816 local terms energy: -494.578263 where: bonds (distance) C4'-P energy: -91.318 bonds (distance) P-C4' energy: -94.916 flat angles C4'-P-C4' energy: -106.844 flat angles P-C4'-P energy: -69.246 tors. eta vs tors. theta energy: -132.254 Dist. restrs. and SS energy: 43.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1485.370433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.370433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.673118 (E_RNA) where: Base-Base interactions energy: -1051.869 where: short stacking energy: -442.890 Base-Backbone interact. energy: -2.132 local terms energy: -477.671704 where: bonds (distance) C4'-P energy: -89.618 bonds (distance) P-C4' energy: -91.218 flat angles C4'-P-C4' energy: -96.501 flat angles P-C4'-P energy: -68.781 tors. eta vs tors. theta energy: -131.554 Dist. restrs. and SS energy: 46.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1447.780815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.780815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.187954 (E_RNA) where: Base-Base interactions energy: -1007.329 where: short stacking energy: -426.440 Base-Backbone interact. energy: -1.980 local terms energy: -479.878483 where: bonds (distance) C4'-P energy: -71.954 bonds (distance) P-C4' energy: -97.865 flat angles C4'-P-C4' energy: -102.230 flat angles P-C4'-P energy: -69.818 tors. eta vs tors. theta energy: -138.010 Dist. restrs. and SS energy: 41.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1395.424137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.424137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.066024 (E_RNA) where: Base-Base interactions energy: -991.406 where: short stacking energy: -436.574 Base-Backbone interact. energy: 2.066 local terms energy: -448.726229 where: bonds (distance) C4'-P energy: -77.356 bonds (distance) P-C4' energy: -84.400 flat angles C4'-P-C4' energy: -93.231 flat angles P-C4'-P energy: -68.409 tors. eta vs tors. theta energy: -125.331 Dist. restrs. and SS energy: 42.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1349.470412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.470412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.781238 (E_RNA) where: Base-Base interactions energy: -941.865 where: short stacking energy: -394.199 Base-Backbone interact. energy: -0.907 local terms energy: -450.009248 where: bonds (distance) C4'-P energy: -75.596 bonds (distance) P-C4' energy: -90.026 flat angles C4'-P-C4' energy: -96.981 flat angles P-C4'-P energy: -58.886 tors. eta vs tors. theta energy: -128.520 Dist. restrs. and SS energy: 43.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1303.711492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.711492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.652265 (E_RNA) where: Base-Base interactions energy: -927.055 where: short stacking energy: -391.474 Base-Backbone interact. energy: -0.993 local terms energy: -421.605009 where: bonds (distance) C4'-P energy: -71.361 bonds (distance) P-C4' energy: -80.216 flat angles C4'-P-C4' energy: -90.996 flat angles P-C4'-P energy: -55.614 tors. eta vs tors. theta energy: -123.418 Dist. restrs. and SS energy: 45.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1265.210361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.210361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.072879 (E_RNA) where: Base-Base interactions energy: -909.749 where: short stacking energy: -370.709 Base-Backbone interact. energy: -0.748 local terms energy: -402.576508 where: bonds (distance) C4'-P energy: -62.686 bonds (distance) P-C4' energy: -71.662 flat angles C4'-P-C4' energy: -90.630 flat angles P-C4'-P energy: -57.654 tors. eta vs tors. theta energy: -119.945 Dist. restrs. and SS energy: 47.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1152.168816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.168816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.091839 (E_RNA) where: Base-Base interactions energy: -806.515 where: short stacking energy: -317.553 Base-Backbone interact. energy: -3.043 local terms energy: -389.533911 where: bonds (distance) C4'-P energy: -76.688 bonds (distance) P-C4' energy: -82.848 flat angles C4'-P-C4' energy: -81.632 flat angles P-C4'-P energy: -49.775 tors. eta vs tors. theta energy: -98.590 Dist. restrs. and SS energy: 46.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1124.681340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.681340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.886731 (E_RNA) where: Base-Base interactions energy: -783.753 where: short stacking energy: -327.740 Base-Backbone interact. energy: -0.974 local terms energy: -385.159782 where: bonds (distance) C4'-P energy: -79.992 bonds (distance) P-C4' energy: -70.196 flat angles C4'-P-C4' energy: -83.656 flat angles P-C4'-P energy: -61.783 tors. eta vs tors. theta energy: -89.533 Dist. restrs. and SS energy: 45.205 (S_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: 322 Temperature: 1.350000 Total energy: -998.807489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.807489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.317843 (E_RNA) where: Base-Base interactions energy: -700.613 where: short stacking energy: -312.056 Base-Backbone interact. energy: -1.929 local terms energy: -337.776195 where: bonds (distance) C4'-P energy: -74.686 bonds (distance) P-C4' energy: -67.062 flat angles C4'-P-C4' energy: -73.916 flat angles P-C4'-P energy: -43.441 tors. eta vs tors. theta energy: -78.671 Dist. restrs. and SS energy: 41.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1505.961615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.961615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.794446 (E_RNA) where: Base-Base interactions energy: -1043.320 where: short stacking energy: -459.631 Base-Backbone interact. energy: -0.889 local terms energy: -505.586372 where: bonds (distance) C4'-P energy: -89.459 bonds (distance) P-C4' energy: -88.970 flat angles C4'-P-C4' energy: -101.151 flat angles P-C4'-P energy: -84.574 tors. eta vs tors. theta energy: -141.432 Dist. restrs. and SS energy: 43.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1497.797897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.797897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.159462 (E_RNA) where: Base-Base interactions energy: -1058.680 where: short stacking energy: -450.841 Base-Backbone interact. energy: 1.434 local terms energy: -479.913421 where: bonds (distance) C4'-P energy: -98.203 bonds (distance) P-C4' energy: -85.669 flat angles C4'-P-C4' energy: -102.444 flat angles P-C4'-P energy: -58.385 tors. eta vs tors. theta energy: -135.211 Dist. restrs. and SS energy: 39.362 (S_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: 323 Temperature: 1.000000 Total energy: -1436.889980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.889980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.773259 (E_RNA) where: Base-Base interactions energy: -1000.279 where: short stacking energy: -430.473 Base-Backbone interact. energy: -2.264 local terms energy: -479.229892 where: bonds (distance) C4'-P energy: -84.434 bonds (distance) P-C4' energy: -93.501 flat angles C4'-P-C4' energy: -96.472 flat angles P-C4'-P energy: -70.786 tors. eta vs tors. theta energy: -134.037 Dist. restrs. and SS energy: 44.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1393.914160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.914160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.848568 (E_RNA) where: Base-Base interactions energy: -970.680 where: short stacking energy: -414.965 Base-Backbone interact. energy: -1.766 local terms energy: -465.402857 where: bonds (distance) C4'-P energy: -76.843 bonds (distance) P-C4' energy: -92.350 flat angles C4'-P-C4' energy: -109.186 flat angles P-C4'-P energy: -63.344 tors. eta vs tors. theta energy: -123.681 Dist. restrs. and SS energy: 43.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1338.856414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.856414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.105419 (E_RNA) where: Base-Base interactions energy: -931.937 where: short stacking energy: -382.791 Base-Backbone interact. energy: -1.455 local terms energy: -450.712884 where: bonds (distance) C4'-P energy: -90.709 bonds (distance) P-C4' energy: -87.353 flat angles C4'-P-C4' energy: -82.926 flat angles P-C4'-P energy: -69.398 tors. eta vs tors. theta energy: -120.327 Dist. restrs. and SS energy: 45.249 (S_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: 323 Temperature: 1.150000 Total energy: -1341.083810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.083810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.456969 (E_RNA) where: Base-Base interactions energy: -945.225 where: short stacking energy: -390.814 Base-Backbone interact. energy: -1.614 local terms energy: -447.617913 where: bonds (distance) C4'-P energy: -79.822 bonds (distance) P-C4' energy: -88.328 flat angles C4'-P-C4' energy: -85.257 flat angles P-C4'-P energy: -62.652 tors. eta vs tors. theta energy: -131.558 Dist. restrs. and SS energy: 53.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1272.492210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.492210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.008733 (E_RNA) where: Base-Base interactions energy: -920.300 where: short stacking energy: -398.841 Base-Backbone interact. energy: -2.799 local terms energy: -403.909843 where: bonds (distance) C4'-P energy: -70.867 bonds (distance) P-C4' energy: -69.597 flat angles C4'-P-C4' energy: -91.420 flat angles P-C4'-P energy: -54.052 tors. eta vs tors. theta energy: -117.973 Dist. restrs. and SS energy: 54.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1179.951329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.951329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.542244 (E_RNA) where: Base-Base interactions energy: -829.954 where: short stacking energy: -341.850 Base-Backbone interact. energy: 0.497 local terms energy: -401.085227 where: bonds (distance) C4'-P energy: -82.007 bonds (distance) P-C4' energy: -84.540 flat angles C4'-P-C4' energy: -87.147 flat angles P-C4'-P energy: -51.559 tors. eta vs tors. theta energy: -95.832 Dist. restrs. and SS energy: 50.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1098.011607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.011607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.030100 (E_RNA) where: Base-Base interactions energy: -798.791 where: short stacking energy: -299.961 Base-Backbone interact. energy: 1.947 local terms energy: -353.186578 where: bonds (distance) C4'-P energy: -75.079 bonds (distance) P-C4' energy: -65.897 flat angles C4'-P-C4' energy: -84.320 flat angles P-C4'-P energy: -41.471 tors. eta vs tors. theta energy: -86.420 Dist. restrs. and SS energy: 52.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1033.941007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.941007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.779101 (E_RNA) where: Base-Base interactions energy: -737.311 where: short stacking energy: -291.632 Base-Backbone interact. energy: -1.295 local terms energy: -338.172946 where: bonds (distance) C4'-P energy: -67.577 bonds (distance) P-C4' energy: -75.641 flat angles C4'-P-C4' energy: -65.249 flat angles P-C4'-P energy: -46.202 tors. eta vs tors. theta energy: -83.504 Dist. restrs. and SS energy: 42.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1529.541612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.541612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.585546 (E_RNA) where: Base-Base interactions energy: -1095.656 where: short stacking energy: -447.708 Base-Backbone interact. energy: 1.306 local terms energy: -482.235913 where: bonds (distance) C4'-P energy: -86.570 bonds (distance) P-C4' energy: -94.769 flat angles C4'-P-C4' energy: -100.053 flat angles P-C4'-P energy: -74.871 tors. eta vs tors. theta energy: -125.972 Dist. restrs. and SS energy: 47.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1489.814391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.814391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.809050 (E_RNA) where: Base-Base interactions energy: -1028.893 where: short stacking energy: -451.799 Base-Backbone interact. energy: -1.413 local terms energy: -504.503935 where: bonds (distance) C4'-P energy: -92.710 bonds (distance) P-C4' energy: -97.934 flat angles C4'-P-C4' energy: -93.029 flat angles P-C4'-P energy: -74.117 tors. eta vs tors. theta energy: -146.714 Dist. restrs. and SS energy: 44.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1432.728847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.728847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.732356 (E_RNA) where: Base-Base interactions energy: -1008.557 where: short stacking energy: -439.616 Base-Backbone interact. energy: -0.583 local terms energy: -465.592497 where: bonds (distance) C4'-P energy: -78.291 bonds (distance) P-C4' energy: -77.514 flat angles C4'-P-C4' energy: -105.186 flat angles P-C4'-P energy: -64.712 tors. eta vs tors. theta energy: -139.890 Dist. restrs. and SS energy: 42.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1395.356219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.356219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.812347 (E_RNA) where: Base-Base interactions energy: -995.374 where: short stacking energy: -426.952 Base-Backbone interact. energy: -2.738 local terms energy: -446.701027 where: bonds (distance) C4'-P energy: -77.091 bonds (distance) P-C4' energy: -79.527 flat angles C4'-P-C4' energy: -91.947 flat angles P-C4'-P energy: -64.000 tors. eta vs tors. theta energy: -134.136 Dist. restrs. and SS energy: 49.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1364.070197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.070197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.498651 (E_RNA) where: Base-Base interactions energy: -979.623 where: short stacking energy: -412.688 Base-Backbone interact. energy: 1.454 local terms energy: -427.329364 where: bonds (distance) C4'-P energy: -70.391 bonds (distance) P-C4' energy: -77.885 flat angles C4'-P-C4' energy: -93.259 flat angles P-C4'-P energy: -58.078 tors. eta vs tors. theta energy: -127.716 Dist. restrs. and SS energy: 41.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1325.042928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.042928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.748083 (E_RNA) where: Base-Base interactions energy: -928.860 where: short stacking energy: -392.257 Base-Backbone interact. energy: -0.034 local terms energy: -439.853981 where: bonds (distance) C4'-P energy: -78.108 bonds (distance) P-C4' energy: -83.783 flat angles C4'-P-C4' energy: -97.596 flat angles P-C4'-P energy: -64.691 tors. eta vs tors. theta energy: -115.677 Dist. restrs. and SS energy: 43.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1208.825438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.825438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.185630 (E_RNA) where: Base-Base interactions energy: -842.218 where: short stacking energy: -337.009 Base-Backbone interact. energy: -1.201 local terms energy: -410.766655 where: bonds (distance) C4'-P energy: -73.279 bonds (distance) P-C4' energy: -74.673 flat angles C4'-P-C4' energy: -97.389 flat angles P-C4'-P energy: -64.863 tors. eta vs tors. theta energy: -100.563 Dist. restrs. and SS energy: 45.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1222.261066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.261066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.137588 (E_RNA) where: Base-Base interactions energy: -894.758 where: short stacking energy: -373.250 Base-Backbone interact. energy: -1.604 local terms energy: -370.775715 where: bonds (distance) C4'-P energy: -73.703 bonds (distance) P-C4' energy: -71.808 flat angles C4'-P-C4' energy: -74.003 flat angles P-C4'-P energy: -42.771 tors. eta vs tors. theta energy: -108.491 Dist. restrs. and SS energy: 44.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1081.996723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.996723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.295789 (E_RNA) where: Base-Base interactions energy: -751.879 where: short stacking energy: -313.928 Base-Backbone interact. energy: -0.437 local terms energy: -392.979941 where: bonds (distance) C4'-P energy: -85.962 bonds (distance) P-C4' energy: -85.965 flat angles C4'-P-C4' energy: -73.989 flat angles P-C4'-P energy: -45.717 tors. eta vs tors. theta energy: -101.347 Dist. restrs. and SS energy: 63.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1065.000235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.000235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.831862 (E_RNA) where: Base-Base interactions energy: -758.343 where: short stacking energy: -307.998 Base-Backbone interact. energy: -2.060 local terms energy: -349.429633 where: bonds (distance) C4'-P energy: -80.482 bonds (distance) P-C4' energy: -69.815 flat angles C4'-P-C4' energy: -81.560 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -87.733 Dist. restrs. and SS energy: 44.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1520.884679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.884679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.779424 (E_RNA) where: Base-Base interactions energy: -1070.298 where: short stacking energy: -465.676 Base-Backbone interact. energy: 0.461 local terms energy: -493.942368 where: bonds (distance) C4'-P energy: -96.855 bonds (distance) P-C4' energy: -88.319 flat angles C4'-P-C4' energy: -100.713 flat angles P-C4'-P energy: -78.357 tors. eta vs tors. theta energy: -129.699 Dist. restrs. and SS energy: 42.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1491.914683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.914683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.929916 (E_RNA) where: Base-Base interactions energy: -1058.253 where: short stacking energy: -441.600 Base-Backbone interact. energy: 6.519 local terms energy: -482.195441 where: bonds (distance) C4'-P energy: -82.708 bonds (distance) P-C4' energy: -89.805 flat angles C4'-P-C4' energy: -96.549 flat angles P-C4'-P energy: -73.804 tors. eta vs tors. theta energy: -139.329 Dist. restrs. and SS energy: 42.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1425.887350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.887350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.583560 (E_RNA) where: Base-Base interactions energy: -1001.304 where: short stacking energy: -437.108 Base-Backbone interact. energy: -1.161 local terms energy: -467.119173 where: bonds (distance) C4'-P energy: -85.592 bonds (distance) P-C4' energy: -80.880 flat angles C4'-P-C4' energy: -98.396 flat angles P-C4'-P energy: -68.167 tors. eta vs tors. theta energy: -134.084 Dist. restrs. and SS energy: 43.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1391.368718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.368718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.765401 (E_RNA) where: Base-Base interactions energy: -993.028 where: short stacking energy: -426.872 Base-Backbone interact. energy: -3.370 local terms energy: -445.366907 where: bonds (distance) C4'-P energy: -80.981 bonds (distance) P-C4' energy: -62.290 flat angles C4'-P-C4' energy: -94.350 flat angles P-C4'-P energy: -73.656 tors. eta vs tors. theta energy: -134.089 Dist. restrs. and SS energy: 50.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1366.448254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.448254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.015686 (E_RNA) where: Base-Base interactions energy: -934.477 where: short stacking energy: -401.317 Base-Backbone interact. energy: -0.132 local terms energy: -479.406955 where: bonds (distance) C4'-P energy: -82.483 bonds (distance) P-C4' energy: -92.586 flat angles C4'-P-C4' energy: -108.081 flat angles P-C4'-P energy: -69.533 tors. eta vs tors. theta energy: -126.724 Dist. restrs. and SS energy: 47.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1332.545176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.545176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.261146 (E_RNA) where: Base-Base interactions energy: -930.663 where: short stacking energy: -398.182 Base-Backbone interact. energy: -0.949 local terms energy: -441.648768 where: bonds (distance) C4'-P energy: -66.015 bonds (distance) P-C4' energy: -93.142 flat angles C4'-P-C4' energy: -89.090 flat angles P-C4'-P energy: -64.698 tors. eta vs tors. theta energy: -128.703 Dist. restrs. and SS energy: 40.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1193.571693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.571693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.351696 (E_RNA) where: Base-Base interactions energy: -827.657 where: short stacking energy: -362.818 Base-Backbone interact. energy: -0.894 local terms energy: -407.801040 where: bonds (distance) C4'-P energy: -61.768 bonds (distance) P-C4' energy: -71.127 flat angles C4'-P-C4' energy: -97.637 flat angles P-C4'-P energy: -72.785 tors. eta vs tors. theta energy: -104.484 Dist. restrs. and SS energy: 42.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1214.767492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.767492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.822566 (E_RNA) where: Base-Base interactions energy: -867.181 where: short stacking energy: -342.302 Base-Backbone interact. energy: -2.370 local terms energy: -396.271837 where: bonds (distance) C4'-P energy: -72.516 bonds (distance) P-C4' energy: -86.050 flat angles C4'-P-C4' energy: -79.017 flat angles P-C4'-P energy: -53.312 tors. eta vs tors. theta energy: -105.377 Dist. restrs. and SS energy: 51.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1081.048310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.048310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.380171 (E_RNA) where: Base-Base interactions energy: -760.443 where: short stacking energy: -308.489 Base-Backbone interact. energy: -0.927 local terms energy: -369.010403 where: bonds (distance) C4'-P energy: -71.232 bonds (distance) P-C4' energy: -69.627 flat angles C4'-P-C4' energy: -91.800 flat angles P-C4'-P energy: -44.806 tors. eta vs tors. theta energy: -91.545 Dist. restrs. and SS energy: 49.332 (S_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: 325 Temperature: 1.350000 Total energy: -1037.840660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.840660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.901683 (E_RNA) where: Base-Base interactions energy: -754.297 where: short stacking energy: -292.751 Base-Backbone interact. energy: -3.543 local terms energy: -325.061738 where: bonds (distance) C4'-P energy: -57.231 bonds (distance) P-C4' energy: -62.484 flat angles C4'-P-C4' energy: -73.644 flat angles P-C4'-P energy: -56.226 tors. eta vs tors. theta energy: -75.476 Dist. restrs. and SS energy: 45.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1501.605214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.605214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.137988 (E_RNA) where: Base-Base interactions energy: -1065.260 where: short stacking energy: -456.061 Base-Backbone interact. energy: -4.031 local terms energy: -472.847379 where: bonds (distance) C4'-P energy: -81.050 bonds (distance) P-C4' energy: -85.732 flat angles C4'-P-C4' energy: -95.677 flat angles P-C4'-P energy: -68.103 tors. eta vs tors. theta energy: -142.285 Dist. restrs. and SS energy: 40.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1503.034609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.034609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.484303 (E_RNA) where: Base-Base interactions energy: -1074.798 where: short stacking energy: -447.960 Base-Backbone interact. energy: -1.922 local terms energy: -468.764027 where: bonds (distance) C4'-P energy: -91.129 bonds (distance) P-C4' energy: -91.235 flat angles C4'-P-C4' energy: -102.669 flat angles P-C4'-P energy: -54.717 tors. eta vs tors. theta energy: -129.014 Dist. restrs. and SS energy: 42.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1439.527239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.527239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.147632 (E_RNA) where: Base-Base interactions energy: -992.950 where: short stacking energy: -433.954 Base-Backbone interact. energy: -1.533 local terms energy: -485.665482 where: bonds (distance) C4'-P energy: -83.442 bonds (distance) P-C4' energy: -88.417 flat angles C4'-P-C4' energy: -105.960 flat angles P-C4'-P energy: -67.953 tors. eta vs tors. theta energy: -139.893 Dist. restrs. and SS energy: 40.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1406.323654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.323654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.195543 (E_RNA) where: Base-Base interactions energy: -1002.772 where: short stacking energy: -440.969 Base-Backbone interact. energy: -1.555 local terms energy: -454.868410 where: bonds (distance) C4'-P energy: -86.298 bonds (distance) P-C4' energy: -80.028 flat angles C4'-P-C4' energy: -102.582 flat angles P-C4'-P energy: -63.047 tors. eta vs tors. theta energy: -122.913 Dist. restrs. and SS energy: 52.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1380.310830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.310830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.579468 (E_RNA) where: Base-Base interactions energy: -960.970 where: short stacking energy: -410.968 Base-Backbone interact. energy: -1.945 local terms energy: -462.664719 where: bonds (distance) C4'-P energy: -84.744 bonds (distance) P-C4' energy: -89.524 flat angles C4'-P-C4' energy: -104.041 flat angles P-C4'-P energy: -63.542 tors. eta vs tors. theta energy: -120.814 Dist. restrs. and SS energy: 45.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1285.573095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.573095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.346863 (E_RNA) where: Base-Base interactions energy: -882.981 where: short stacking energy: -373.287 Base-Backbone interact. energy: -3.466 local terms energy: -437.899906 where: bonds (distance) C4'-P energy: -70.029 bonds (distance) P-C4' energy: -91.969 flat angles C4'-P-C4' energy: -97.773 flat angles P-C4'-P energy: -64.281 tors. eta vs tors. theta energy: -113.848 Dist. restrs. and SS energy: 38.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1246.341355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.341355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.623014 (E_RNA) where: Base-Base interactions energy: -881.906 where: short stacking energy: -362.236 Base-Backbone interact. energy: 1.382 local terms energy: -409.099047 where: bonds (distance) C4'-P energy: -84.986 bonds (distance) P-C4' energy: -70.015 flat angles C4'-P-C4' energy: -88.048 flat angles P-C4'-P energy: -53.347 tors. eta vs tors. theta energy: -112.703 Dist. restrs. and SS energy: 43.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1169.220757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.220757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.734939 (E_RNA) where: Base-Base interactions energy: -830.926 where: short stacking energy: -364.039 Base-Backbone interact. energy: 4.087 local terms energy: -383.895476 where: bonds (distance) C4'-P energy: -66.542 bonds (distance) P-C4' energy: -70.009 flat angles C4'-P-C4' energy: -88.515 flat angles P-C4'-P energy: -62.347 tors. eta vs tors. theta energy: -96.484 Dist. restrs. and SS energy: 41.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1104.708571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.708571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.923378 (E_RNA) where: Base-Base interactions energy: -786.088 where: short stacking energy: -307.938 Base-Backbone interact. energy: 1.601 local terms energy: -367.437023 where: bonds (distance) C4'-P energy: -76.301 bonds (distance) P-C4' energy: -70.873 flat angles C4'-P-C4' energy: -79.876 flat angles P-C4'-P energy: -54.095 tors. eta vs tors. theta energy: -86.292 Dist. restrs. and SS energy: 47.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1020.067504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.067504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.460352 (E_RNA) where: Base-Base interactions energy: -711.566 where: short stacking energy: -297.747 Base-Backbone interact. energy: 1.116 local terms energy: -359.010543 where: bonds (distance) C4'-P energy: -69.498 bonds (distance) P-C4' energy: -77.859 flat angles C4'-P-C4' energy: -87.998 flat angles P-C4'-P energy: -43.050 tors. eta vs tors. theta energy: -80.606 Dist. restrs. and SS energy: 49.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1510.243214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.243214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.743434 (E_RNA) where: Base-Base interactions energy: -1051.742 where: short stacking energy: -461.016 Base-Backbone interact. energy: -0.486 local terms energy: -498.515764 where: bonds (distance) C4'-P energy: -80.306 bonds (distance) P-C4' energy: -90.436 flat angles C4'-P-C4' energy: -102.307 flat angles P-C4'-P energy: -80.905 tors. eta vs tors. theta energy: -144.563 Dist. restrs. and SS energy: 40.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1487.018139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.018139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.698240 (E_RNA) where: Base-Base interactions energy: -1048.304 where: short stacking energy: -438.637 Base-Backbone interact. energy: 0.119 local terms energy: -481.513360 where: bonds (distance) C4'-P energy: -86.628 bonds (distance) P-C4' energy: -90.673 flat angles C4'-P-C4' energy: -105.990 flat angles P-C4'-P energy: -70.996 tors. eta vs tors. theta energy: -127.226 Dist. restrs. and SS energy: 42.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1426.827070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.827070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.697188 (E_RNA) where: Base-Base interactions energy: -1006.306 where: short stacking energy: -431.316 Base-Backbone interact. energy: -0.493 local terms energy: -464.898187 where: bonds (distance) C4'-P energy: -81.892 bonds (distance) P-C4' energy: -82.888 flat angles C4'-P-C4' energy: -94.297 flat angles P-C4'-P energy: -73.211 tors. eta vs tors. theta energy: -132.611 Dist. restrs. and SS energy: 44.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1404.629275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.629275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.199535 (E_RNA) where: Base-Base interactions energy: -976.091 where: short stacking energy: -410.307 Base-Backbone interact. energy: -1.952 local terms energy: -474.156365 where: bonds (distance) C4'-P energy: -84.774 bonds (distance) P-C4' energy: -98.289 flat angles C4'-P-C4' energy: -94.535 flat angles P-C4'-P energy: -73.510 tors. eta vs tors. theta energy: -123.048 Dist. restrs. and SS energy: 47.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1359.218355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.218355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.847423 (E_RNA) where: Base-Base interactions energy: -961.039 where: short stacking energy: -411.425 Base-Backbone interact. energy: -1.675 local terms energy: -442.133771 where: bonds (distance) C4'-P energy: -78.468 bonds (distance) P-C4' energy: -80.263 flat angles C4'-P-C4' energy: -97.374 flat angles P-C4'-P energy: -65.338 tors. eta vs tors. theta energy: -120.692 Dist. restrs. and SS energy: 45.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1319.011339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.011339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.134600 (E_RNA) where: Base-Base interactions energy: -911.163 where: short stacking energy: -364.284 Base-Backbone interact. energy: -1.371 local terms energy: -451.600192 where: bonds (distance) C4'-P energy: -79.502 bonds (distance) P-C4' energy: -75.062 flat angles C4'-P-C4' energy: -104.280 flat angles P-C4'-P energy: -68.449 tors. eta vs tors. theta energy: -124.307 Dist. restrs. and SS energy: 45.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1241.584530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.584530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.569202 (E_RNA) where: Base-Base interactions energy: -873.336 where: short stacking energy: -364.460 Base-Backbone interact. energy: -2.689 local terms energy: -412.544617 where: bonds (distance) C4'-P energy: -67.985 bonds (distance) P-C4' energy: -75.909 flat angles C4'-P-C4' energy: -88.544 flat angles P-C4'-P energy: -64.117 tors. eta vs tors. theta energy: -115.990 Dist. restrs. and SS energy: 46.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1191.702315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.702315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.690413 (E_RNA) where: Base-Base interactions energy: -819.950 where: short stacking energy: -336.128 Base-Backbone interact. energy: -0.496 local terms energy: -412.244681 where: bonds (distance) C4'-P energy: -70.600 bonds (distance) P-C4' energy: -79.458 flat angles C4'-P-C4' energy: -91.111 flat angles P-C4'-P energy: -61.710 tors. eta vs tors. theta energy: -109.366 Dist. restrs. and SS energy: 40.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1087.819879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.819879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.773301 (E_RNA) where: Base-Base interactions energy: -760.696 where: short stacking energy: -314.424 Base-Backbone interact. energy: -0.458 local terms energy: -371.619937 where: bonds (distance) C4'-P energy: -57.131 bonds (distance) P-C4' energy: -80.228 flat angles C4'-P-C4' energy: -88.333 flat angles P-C4'-P energy: -55.751 tors. eta vs tors. theta energy: -90.177 Dist. restrs. and SS energy: 44.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1051.261893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.261893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.486467 (E_RNA) where: Base-Base interactions energy: -742.648 where: short stacking energy: -291.630 Base-Backbone interact. energy: -0.699 local terms energy: -356.139989 where: bonds (distance) C4'-P energy: -74.667 bonds (distance) P-C4' energy: -75.725 flat angles C4'-P-C4' energy: -82.788 flat angles P-C4'-P energy: -42.144 tors. eta vs tors. theta energy: -80.816 Dist. restrs. and SS energy: 48.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1516.263998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.263998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.591911 (E_RNA) where: Base-Base interactions energy: -1064.268 where: short stacking energy: -441.266 Base-Backbone interact. energy: -1.479 local terms energy: -493.844507 where: bonds (distance) C4'-P energy: -102.234 bonds (distance) P-C4' energy: -92.359 flat angles C4'-P-C4' energy: -100.690 flat angles P-C4'-P energy: -70.628 tors. eta vs tors. theta energy: -127.935 Dist. restrs. and SS energy: 43.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1484.571520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.571520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.139874 (E_RNA) where: Base-Base interactions energy: -1041.110 where: short stacking energy: -458.001 Base-Backbone interact. energy: 0.380 local terms energy: -484.410057 where: bonds (distance) C4'-P energy: -86.277 bonds (distance) P-C4' energy: -92.397 flat angles C4'-P-C4' energy: -106.885 flat angles P-C4'-P energy: -61.394 tors. eta vs tors. theta energy: -137.457 Dist. restrs. and SS energy: 40.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1442.567799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.567799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.433787 (E_RNA) where: Base-Base interactions energy: -998.581 where: short stacking energy: -429.098 Base-Backbone interact. energy: -1.368 local terms energy: -485.485309 where: bonds (distance) C4'-P energy: -87.953 bonds (distance) P-C4' energy: -91.149 flat angles C4'-P-C4' energy: -104.911 flat angles P-C4'-P energy: -61.492 tors. eta vs tors. theta energy: -139.980 Dist. restrs. and SS energy: 42.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1402.452258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.452258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.735279 (E_RNA) where: Base-Base interactions energy: -973.537 where: short stacking energy: -426.822 Base-Backbone interact. energy: -1.482 local terms energy: -474.716436 where: bonds (distance) C4'-P energy: -91.890 bonds (distance) P-C4' energy: -97.015 flat angles C4'-P-C4' energy: -99.798 flat angles P-C4'-P energy: -55.761 tors. eta vs tors. theta energy: -130.253 Dist. restrs. and SS energy: 47.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1337.532310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.532310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.488341 (E_RNA) where: Base-Base interactions energy: -931.086 where: short stacking energy: -390.005 Base-Backbone interact. energy: -0.323 local terms energy: -452.078554 where: bonds (distance) C4'-P energy: -86.784 bonds (distance) P-C4' energy: -96.277 flat angles C4'-P-C4' energy: -89.674 flat angles P-C4'-P energy: -65.322 tors. eta vs tors. theta energy: -114.021 Dist. restrs. and SS energy: 45.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1313.795407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.795407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.049483 (E_RNA) where: Base-Base interactions energy: -921.750 where: short stacking energy: -390.210 Base-Backbone interact. energy: 0.144 local terms energy: -439.443903 where: bonds (distance) C4'-P energy: -76.841 bonds (distance) P-C4' energy: -80.376 flat angles C4'-P-C4' energy: -99.346 flat angles P-C4'-P energy: -57.379 tors. eta vs tors. theta energy: -125.502 Dist. restrs. and SS energy: 47.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1265.847986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.847986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.134531 (E_RNA) where: Base-Base interactions energy: -921.639 where: short stacking energy: -386.835 Base-Backbone interact. energy: -0.331 local terms energy: -390.163912 where: bonds (distance) C4'-P energy: -70.681 bonds (distance) P-C4' energy: -69.509 flat angles C4'-P-C4' energy: -83.686 flat angles P-C4'-P energy: -51.120 tors. eta vs tors. theta energy: -115.168 Dist. restrs. and SS energy: 46.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1154.842970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.842970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.845988 (E_RNA) where: Base-Base interactions energy: -846.104 where: short stacking energy: -362.756 Base-Backbone interact. energy: 2.805 local terms energy: -354.546708 where: bonds (distance) C4'-P energy: -58.350 bonds (distance) P-C4' energy: -63.880 flat angles C4'-P-C4' energy: -77.374 flat angles P-C4'-P energy: -54.974 tors. eta vs tors. theta energy: -99.970 Dist. restrs. and SS energy: 43.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1147.860991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.860991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.400927 (E_RNA) where: Base-Base interactions energy: -820.215 where: short stacking energy: -331.428 Base-Backbone interact. energy: 0.572 local terms energy: -371.758107 where: bonds (distance) C4'-P energy: -64.875 bonds (distance) P-C4' energy: -66.651 flat angles C4'-P-C4' energy: -77.926 flat angles P-C4'-P energy: -69.208 tors. eta vs tors. theta energy: -93.098 Dist. restrs. and SS energy: 43.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1034.861903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.861903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.332253 (E_RNA) where: Base-Base interactions energy: -743.221 where: short stacking energy: -294.880 Base-Backbone interact. energy: 2.303 local terms energy: -339.414395 where: bonds (distance) C4'-P energy: -63.158 bonds (distance) P-C4' energy: -72.995 flat angles C4'-P-C4' energy: -83.186 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -82.416 Dist. restrs. and SS energy: 45.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1511.056625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.056625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.409023 (E_RNA) where: Base-Base interactions energy: -1065.771 where: short stacking energy: -442.210 Base-Backbone interact. energy: -1.796 local terms energy: -487.842262 where: bonds (distance) C4'-P energy: -86.162 bonds (distance) P-C4' energy: -91.880 flat angles C4'-P-C4' energy: -102.059 flat angles P-C4'-P energy: -75.661 tors. eta vs tors. theta energy: -132.080 Dist. restrs. and SS energy: 44.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1493.642362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.642362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.436518 (E_RNA) where: Base-Base interactions energy: -1045.299 where: short stacking energy: -426.556 Base-Backbone interact. energy: -5.131 local terms energy: -487.006323 where: bonds (distance) C4'-P energy: -90.807 bonds (distance) P-C4' energy: -88.054 flat angles C4'-P-C4' energy: -107.158 flat angles P-C4'-P energy: -66.129 tors. eta vs tors. theta energy: -134.857 Dist. restrs. and SS energy: 43.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1428.083100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.083100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.189089 (E_RNA) where: Base-Base interactions energy: -1005.539 where: short stacking energy: -414.654 Base-Backbone interact. energy: -1.785 local terms energy: -463.865148 where: bonds (distance) C4'-P energy: -94.160 bonds (distance) P-C4' energy: -81.278 flat angles C4'-P-C4' energy: -102.926 flat angles P-C4'-P energy: -59.602 tors. eta vs tors. theta energy: -125.900 Dist. restrs. and SS energy: 43.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1410.627622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.627622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.589899 (E_RNA) where: Base-Base interactions energy: -977.380 where: short stacking energy: -414.210 Base-Backbone interact. energy: -1.393 local terms energy: -475.817378 where: bonds (distance) C4'-P energy: -89.512 bonds (distance) P-C4' energy: -87.371 flat angles C4'-P-C4' energy: -97.135 flat angles P-C4'-P energy: -70.612 tors. eta vs tors. theta energy: -131.186 Dist. restrs. and SS energy: 43.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1340.281942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.281942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.878014 (E_RNA) where: Base-Base interactions energy: -939.467 where: short stacking energy: -389.478 Base-Backbone interact. energy: -2.617 local terms energy: -441.793918 where: bonds (distance) C4'-P energy: -88.900 bonds (distance) P-C4' energy: -93.102 flat angles C4'-P-C4' energy: -78.665 flat angles P-C4'-P energy: -57.275 tors. eta vs tors. theta energy: -123.852 Dist. restrs. and SS energy: 43.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1314.875246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.875246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.355533 (E_RNA) where: Base-Base interactions energy: -940.812 where: short stacking energy: -393.672 Base-Backbone interact. energy: 1.033 local terms energy: -417.577015 where: bonds (distance) C4'-P energy: -67.835 bonds (distance) P-C4' energy: -77.511 flat angles C4'-P-C4' energy: -91.873 flat angles P-C4'-P energy: -57.260 tors. eta vs tors. theta energy: -123.097 Dist. restrs. and SS energy: 42.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1288.187293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.187293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.016954 (E_RNA) where: Base-Base interactions energy: -912.187 where: short stacking energy: -383.021 Base-Backbone interact. energy: -0.281 local terms energy: -416.548611 where: bonds (distance) C4'-P energy: -64.467 bonds (distance) P-C4' energy: -87.177 flat angles C4'-P-C4' energy: -93.061 flat angles P-C4'-P energy: -47.467 tors. eta vs tors. theta energy: -124.377 Dist. restrs. and SS energy: 40.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1174.757505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.757505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.771065 (E_RNA) where: Base-Base interactions energy: -837.104 where: short stacking energy: -338.332 Base-Backbone interact. energy: -0.321 local terms energy: -383.345843 where: bonds (distance) C4'-P energy: -68.257 bonds (distance) P-C4' energy: -70.871 flat angles C4'-P-C4' energy: -80.573 flat angles P-C4'-P energy: -52.373 tors. eta vs tors. theta energy: -111.272 Dist. restrs. and SS energy: 46.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1109.636570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.636570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.169710 (E_RNA) where: Base-Base interactions energy: -801.285 where: short stacking energy: -326.608 Base-Backbone interact. energy: 0.528 local terms energy: -360.412739 where: bonds (distance) C4'-P energy: -51.175 bonds (distance) P-C4' energy: -77.037 flat angles C4'-P-C4' energy: -78.326 flat angles P-C4'-P energy: -59.594 tors. eta vs tors. theta energy: -94.281 Dist. restrs. and SS energy: 51.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -989.939169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.939169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.833055 (E_RNA) where: Base-Base interactions energy: -681.912 where: short stacking energy: -263.037 Base-Backbone interact. energy: 0.168 local terms energy: -360.089434 where: bonds (distance) C4'-P energy: -78.509 bonds (distance) P-C4' energy: -75.586 flat angles C4'-P-C4' energy: -80.860 flat angles P-C4'-P energy: -43.507 tors. eta vs tors. theta energy: -81.628 Dist. restrs. and SS energy: 51.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1511.503187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.503187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.948578 (E_RNA) where: Base-Base interactions energy: -1047.315 where: short stacking energy: -464.300 Base-Backbone interact. energy: -1.661 local terms energy: -503.972549 where: bonds (distance) C4'-P energy: -90.896 bonds (distance) P-C4' energy: -88.313 flat angles C4'-P-C4' energy: -105.788 flat angles P-C4'-P energy: -83.339 tors. eta vs tors. theta energy: -135.636 Dist. restrs. and SS energy: 41.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1492.066059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.066059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.174372 (E_RNA) where: Base-Base interactions energy: -1055.250 where: short stacking energy: -431.413 Base-Backbone interact. energy: -0.496 local terms energy: -481.428210 where: bonds (distance) C4'-P energy: -81.783 bonds (distance) P-C4' energy: -96.932 flat angles C4'-P-C4' energy: -101.784 flat angles P-C4'-P energy: -77.160 tors. eta vs tors. theta energy: -123.769 Dist. restrs. and SS energy: 45.108 (S_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: 330 Temperature: 1.000000 Total energy: -1432.347568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.347568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.164819 (E_RNA) where: Base-Base interactions energy: -1016.696 where: short stacking energy: -436.609 Base-Backbone interact. energy: -1.732 local terms energy: -457.736859 where: bonds (distance) C4'-P energy: -72.612 bonds (distance) P-C4' energy: -73.379 flat angles C4'-P-C4' energy: -106.398 flat angles P-C4'-P energy: -69.289 tors. eta vs tors. theta energy: -136.059 Dist. restrs. and SS energy: 43.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1415.468746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.468746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.082825 (E_RNA) where: Base-Base interactions energy: -976.698 where: short stacking energy: -392.505 Base-Backbone interact. energy: -1.442 local terms energy: -486.942995 where: bonds (distance) C4'-P energy: -91.912 bonds (distance) P-C4' energy: -95.214 flat angles C4'-P-C4' energy: -104.193 flat angles P-C4'-P energy: -65.284 tors. eta vs tors. theta energy: -130.340 Dist. restrs. and SS energy: 49.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1349.746273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.746273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.663869 (E_RNA) where: Base-Base interactions energy: -947.240 where: short stacking energy: -392.124 Base-Backbone interact. energy: -0.016 local terms energy: -449.408072 where: bonds (distance) C4'-P energy: -80.337 bonds (distance) P-C4' energy: -81.447 flat angles C4'-P-C4' energy: -102.114 flat angles P-C4'-P energy: -63.108 tors. eta vs tors. theta energy: -122.403 Dist. restrs. and SS energy: 46.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1333.589033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.589033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.103914 (E_RNA) where: Base-Base interactions energy: -950.435 where: short stacking energy: -386.834 Base-Backbone interact. energy: -1.368 local terms energy: -428.300860 where: bonds (distance) C4'-P energy: -74.857 bonds (distance) P-C4' energy: -79.018 flat angles C4'-P-C4' energy: -90.159 flat angles P-C4'-P energy: -62.387 tors. eta vs tors. theta energy: -121.880 Dist. restrs. and SS energy: 46.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1276.414972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.414972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.302263 (E_RNA) where: Base-Base interactions energy: -911.777 where: short stacking energy: -384.091 Base-Backbone interact. energy: -1.410 local terms energy: -406.115170 where: bonds (distance) C4'-P energy: -69.042 bonds (distance) P-C4' energy: -70.307 flat angles C4'-P-C4' energy: -86.220 flat angles P-C4'-P energy: -61.339 tors. eta vs tors. theta energy: -119.207 Dist. restrs. and SS energy: 42.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1158.448918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.448918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.816152 (E_RNA) where: Base-Base interactions energy: -806.973 where: short stacking energy: -339.952 Base-Backbone interact. energy: -0.275 local terms energy: -394.567842 where: bonds (distance) C4'-P energy: -70.950 bonds (distance) P-C4' energy: -71.236 flat angles C4'-P-C4' energy: -107.182 flat angles P-C4'-P energy: -41.478 tors. eta vs tors. theta energy: -103.722 Dist. restrs. and SS energy: 43.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1188.115356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.115356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.576829 (E_RNA) where: Base-Base interactions energy: -849.629 where: short stacking energy: -349.822 Base-Backbone interact. energy: 2.773 local terms energy: -385.720666 where: bonds (distance) C4'-P energy: -73.986 bonds (distance) P-C4' energy: -75.719 flat angles C4'-P-C4' energy: -82.892 flat angles P-C4'-P energy: -53.907 tors. eta vs tors. theta energy: -99.215 Dist. restrs. and SS energy: 44.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -994.607758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.607758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.739962 (E_RNA) where: Base-Base interactions energy: -725.379 where: short stacking energy: -295.848 Base-Backbone interact. energy: -2.621 local terms energy: -330.740466 where: bonds (distance) C4'-P energy: -76.608 bonds (distance) P-C4' energy: -76.034 flat angles C4'-P-C4' energy: -66.684 flat angles P-C4'-P energy: -42.287 tors. eta vs tors. theta energy: -69.128 Dist. restrs. and SS energy: 64.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1501.254364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.254364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.313861 (E_RNA) where: Base-Base interactions energy: -1073.848 where: short stacking energy: -465.753 Base-Backbone interact. energy: 0.028 local terms energy: -469.493868 where: bonds (distance) C4'-P energy: -83.825 bonds (distance) P-C4' energy: -89.857 flat angles C4'-P-C4' energy: -100.926 flat angles P-C4'-P energy: -60.564 tors. eta vs tors. theta energy: -134.321 Dist. restrs. and SS energy: 42.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1473.490387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.490387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.139372 (E_RNA) where: Base-Base interactions energy: -1040.130 where: short stacking energy: -428.539 Base-Backbone interact. energy: -2.378 local terms energy: -476.631140 where: bonds (distance) C4'-P energy: -84.081 bonds (distance) P-C4' energy: -94.188 flat angles C4'-P-C4' energy: -106.875 flat angles P-C4'-P energy: -67.765 tors. eta vs tors. theta energy: -123.722 Dist. restrs. and SS energy: 45.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1457.341404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.341404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.812422 (E_RNA) where: Base-Base interactions energy: -1014.557 where: short stacking energy: -444.670 Base-Backbone interact. energy: -1.198 local terms energy: -487.057294 where: bonds (distance) C4'-P energy: -81.594 bonds (distance) P-C4' energy: -89.086 flat angles C4'-P-C4' energy: -101.370 flat angles P-C4'-P energy: -75.948 tors. eta vs tors. theta energy: -139.059 Dist. restrs. and SS energy: 45.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1379.925794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.925794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.795436 (E_RNA) where: Base-Base interactions energy: -970.554 where: short stacking energy: -424.928 Base-Backbone interact. energy: -0.819 local terms energy: -455.422425 where: bonds (distance) C4'-P energy: -82.028 bonds (distance) P-C4' energy: -83.922 flat angles C4'-P-C4' energy: -94.871 flat angles P-C4'-P energy: -64.090 tors. eta vs tors. theta energy: -130.511 Dist. restrs. and SS energy: 46.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1337.696710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.696710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.033339 (E_RNA) where: Base-Base interactions energy: -934.290 where: short stacking energy: -396.175 Base-Backbone interact. energy: -0.548 local terms energy: -442.195141 where: bonds (distance) C4'-P energy: -78.004 bonds (distance) P-C4' energy: -84.373 flat angles C4'-P-C4' energy: -97.728 flat angles P-C4'-P energy: -60.889 tors. eta vs tors. theta energy: -121.201 Dist. restrs. and SS energy: 39.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1323.237363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.237363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.638857 (E_RNA) where: Base-Base interactions energy: -915.023 where: short stacking energy: -375.328 Base-Backbone interact. energy: -1.631 local terms energy: -451.984567 where: bonds (distance) C4'-P energy: -81.248 bonds (distance) P-C4' energy: -92.345 flat angles C4'-P-C4' energy: -92.956 flat angles P-C4'-P energy: -64.310 tors. eta vs tors. theta energy: -121.127 Dist. restrs. and SS energy: 45.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1310.242727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.242727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.201338 (E_RNA) where: Base-Base interactions energy: -920.903 where: short stacking energy: -397.150 Base-Backbone interact. energy: -2.779 local terms energy: -434.519331 where: bonds (distance) C4'-P energy: -86.517 bonds (distance) P-C4' energy: -77.546 flat angles C4'-P-C4' energy: -91.863 flat angles P-C4'-P energy: -48.343 tors. eta vs tors. theta energy: -130.250 Dist. restrs. and SS energy: 47.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1218.641150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.641150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.304413 (E_RNA) where: Base-Base interactions energy: -858.399 where: short stacking energy: -353.655 Base-Backbone interact. energy: -0.088 local terms energy: -398.817425 where: bonds (distance) C4'-P energy: -79.729 bonds (distance) P-C4' energy: -76.247 flat angles C4'-P-C4' energy: -83.056 flat angles P-C4'-P energy: -59.153 tors. eta vs tors. theta energy: -100.632 Dist. restrs. and SS energy: 38.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1086.833649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.833649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.647428 (E_RNA) where: Base-Base interactions energy: -777.591 where: short stacking energy: -305.692 Base-Backbone interact. energy: -0.449 local terms energy: -356.607540 where: bonds (distance) C4'-P energy: -59.010 bonds (distance) P-C4' energy: -81.160 flat angles C4'-P-C4' energy: -74.187 flat angles P-C4'-P energy: -46.966 tors. eta vs tors. theta energy: -95.284 Dist. restrs. and SS energy: 47.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -939.283390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.283390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.871584 (E_RNA) where: Base-Base interactions energy: -672.390 where: short stacking energy: -284.549 Base-Backbone interact. energy: -2.496 local terms energy: -329.986512 where: bonds (distance) C4'-P energy: -79.883 bonds (distance) P-C4' energy: -60.721 flat angles C4'-P-C4' energy: -66.968 flat angles P-C4'-P energy: -46.339 tors. eta vs tors. theta energy: -76.075 Dist. restrs. and SS energy: 65.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1519.159790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.159790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.188883 (E_RNA) where: Base-Base interactions energy: -1050.482 where: short stacking energy: -456.158 Base-Backbone interact. energy: -2.279 local terms energy: -512.427837 where: bonds (distance) C4'-P energy: -96.885 bonds (distance) P-C4' energy: -93.797 flat angles C4'-P-C4' energy: -102.576 flat angles P-C4'-P energy: -79.346 tors. eta vs tors. theta energy: -139.825 Dist. restrs. and SS energy: 46.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1490.826327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.826327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.011449 (E_RNA) where: Base-Base interactions energy: -1052.750 where: short stacking energy: -437.018 Base-Backbone interact. energy: 1.552 local terms energy: -479.813673 where: bonds (distance) C4'-P energy: -91.764 bonds (distance) P-C4' energy: -96.846 flat angles C4'-P-C4' energy: -95.092 flat angles P-C4'-P energy: -71.367 tors. eta vs tors. theta energy: -124.746 Dist. restrs. and SS energy: 40.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1409.326660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.326660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.351544 (E_RNA) where: Base-Base interactions energy: -976.965 where: short stacking energy: -421.647 Base-Backbone interact. energy: -0.817 local terms energy: -476.569190 where: bonds (distance) C4'-P energy: -88.656 bonds (distance) P-C4' energy: -75.603 flat angles C4'-P-C4' energy: -105.081 flat angles P-C4'-P energy: -71.574 tors. eta vs tors. theta energy: -135.656 Dist. restrs. and SS energy: 45.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1394.114475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.114475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.231769 (E_RNA) where: Base-Base interactions energy: -966.833 where: short stacking energy: -421.986 Base-Backbone interact. energy: -3.087 local terms energy: -471.312491 where: bonds (distance) C4'-P energy: -88.222 bonds (distance) P-C4' energy: -94.821 flat angles C4'-P-C4' energy: -93.967 flat angles P-C4'-P energy: -64.470 tors. eta vs tors. theta energy: -129.832 Dist. restrs. and SS energy: 47.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1352.585905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.585905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.408837 (E_RNA) where: Base-Base interactions energy: -942.467 where: short stacking energy: -380.635 Base-Backbone interact. energy: -1.581 local terms energy: -457.360923 where: bonds (distance) C4'-P energy: -83.558 bonds (distance) P-C4' energy: -82.434 flat angles C4'-P-C4' energy: -103.596 flat angles P-C4'-P energy: -61.347 tors. eta vs tors. theta energy: -126.426 Dist. restrs. and SS energy: 48.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1293.963657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.963657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.081942 (E_RNA) where: Base-Base interactions energy: -925.005 where: short stacking energy: -381.548 Base-Backbone interact. energy: -0.705 local terms energy: -412.372014 where: bonds (distance) C4'-P energy: -81.863 bonds (distance) P-C4' energy: -74.020 flat angles C4'-P-C4' energy: -89.551 flat angles P-C4'-P energy: -60.841 tors. eta vs tors. theta energy: -106.096 Dist. restrs. and SS energy: 44.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1253.189102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.189102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.731222 (E_RNA) where: Base-Base interactions energy: -890.001 where: short stacking energy: -360.975 Base-Backbone interact. energy: 1.141 local terms energy: -407.871319 where: bonds (distance) C4'-P energy: -87.600 bonds (distance) P-C4' energy: -73.249 flat angles C4'-P-C4' energy: -86.120 flat angles P-C4'-P energy: -51.896 tors. eta vs tors. theta energy: -109.007 Dist. restrs. and SS energy: 43.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1199.714995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.714995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.917987 (E_RNA) where: Base-Base interactions energy: -858.880 where: short stacking energy: -357.955 Base-Backbone interact. energy: 0.996 local terms energy: -382.033567 where: bonds (distance) C4'-P energy: -68.516 bonds (distance) P-C4' energy: -81.056 flat angles C4'-P-C4' energy: -89.198 flat angles P-C4'-P energy: -49.800 tors. eta vs tors. theta energy: -93.463 Dist. restrs. and SS energy: 40.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1166.942851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.942851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.576635 (E_RNA) where: Base-Base interactions energy: -813.151 where: short stacking energy: -337.704 Base-Backbone interact. energy: -1.223 local terms energy: -403.202599 where: bonds (distance) C4'-P energy: -90.776 bonds (distance) P-C4' energy: -70.359 flat angles C4'-P-C4' energy: -81.234 flat angles P-C4'-P energy: -62.022 tors. eta vs tors. theta energy: -98.812 Dist. restrs. and SS energy: 50.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -923.033725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.033725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.693999 (E_RNA) where: Base-Base interactions energy: -656.884 where: short stacking energy: -260.603 Base-Backbone interact. energy: -1.759 local terms energy: -321.051851 where: bonds (distance) C4'-P energy: -62.567 bonds (distance) P-C4' energy: -71.942 flat angles C4'-P-C4' energy: -71.714 flat angles P-C4'-P energy: -49.626 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 56.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1513.957399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.957399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.638613 (E_RNA) where: Base-Base interactions energy: -1058.697 where: short stacking energy: -453.206 Base-Backbone interact. energy: -3.580 local terms energy: -498.360807 where: bonds (distance) C4'-P energy: -86.301 bonds (distance) P-C4' energy: -92.787 flat angles C4'-P-C4' energy: -104.456 flat angles P-C4'-P energy: -74.117 tors. eta vs tors. theta energy: -140.700 Dist. restrs. and SS energy: 46.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1511.766174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.766174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.046952 (E_RNA) where: Base-Base interactions energy: -1066.653 where: short stacking energy: -441.550 Base-Backbone interact. energy: -1.686 local terms energy: -490.708059 where: bonds (distance) C4'-P energy: -91.432 bonds (distance) P-C4' energy: -92.059 flat angles C4'-P-C4' energy: -95.549 flat angles P-C4'-P energy: -73.927 tors. eta vs tors. theta energy: -137.741 Dist. restrs. and SS energy: 47.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1403.033718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.033718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.918812 (E_RNA) where: Base-Base interactions energy: -981.491 where: short stacking energy: -434.707 Base-Backbone interact. energy: -1.306 local terms energy: -462.122286 where: bonds (distance) C4'-P energy: -83.748 bonds (distance) P-C4' energy: -81.422 flat angles C4'-P-C4' energy: -101.376 flat angles P-C4'-P energy: -62.977 tors. eta vs tors. theta energy: -132.600 Dist. restrs. and SS energy: 41.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1370.371062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.371062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.574653 (E_RNA) where: Base-Base interactions energy: -976.070 where: short stacking energy: -422.163 Base-Backbone interact. energy: -1.811 local terms energy: -437.693991 where: bonds (distance) C4'-P energy: -72.555 bonds (distance) P-C4' energy: -87.930 flat angles C4'-P-C4' energy: -92.389 flat angles P-C4'-P energy: -58.999 tors. eta vs tors. theta energy: -125.820 Dist. restrs. and SS energy: 45.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1334.389412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.389412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.646623 (E_RNA) where: Base-Base interactions energy: -963.405 where: short stacking energy: -406.560 Base-Backbone interact. energy: 1.768 local terms energy: -416.010024 where: bonds (distance) C4'-P energy: -83.495 bonds (distance) P-C4' energy: -68.545 flat angles C4'-P-C4' energy: -90.535 flat angles P-C4'-P energy: -63.662 tors. eta vs tors. theta energy: -109.773 Dist. restrs. and SS energy: 43.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1305.957575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.957575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.754311 (E_RNA) where: Base-Base interactions energy: -920.415 where: short stacking energy: -385.184 Base-Backbone interact. energy: -4.334 local terms energy: -430.005403 where: bonds (distance) C4'-P energy: -89.838 bonds (distance) P-C4' energy: -72.782 flat angles C4'-P-C4' energy: -92.386 flat angles P-C4'-P energy: -62.171 tors. eta vs tors. theta energy: -112.828 Dist. restrs. and SS energy: 48.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1262.054976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.054976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.342674 (E_RNA) where: Base-Base interactions energy: -892.851 where: short stacking energy: -368.130 Base-Backbone interact. energy: 1.629 local terms energy: -422.120813 where: bonds (distance) C4'-P energy: -79.705 bonds (distance) P-C4' energy: -77.936 flat angles C4'-P-C4' energy: -88.589 flat angles P-C4'-P energy: -54.530 tors. eta vs tors. theta energy: -121.361 Dist. restrs. and SS energy: 51.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1164.153654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.153654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.427412 (E_RNA) where: Base-Base interactions energy: -850.090 where: short stacking energy: -353.089 Base-Backbone interact. energy: 0.051 local terms energy: -360.388737 where: bonds (distance) C4'-P energy: -65.844 bonds (distance) P-C4' energy: -64.752 flat angles C4'-P-C4' energy: -88.550 flat angles P-C4'-P energy: -50.143 tors. eta vs tors. theta energy: -91.100 Dist. restrs. and SS energy: 46.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1138.490272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.490272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.631240 (E_RNA) where: Base-Base interactions energy: -804.032 where: short stacking energy: -337.578 Base-Backbone interact. energy: -0.491 local terms energy: -385.108380 where: bonds (distance) C4'-P energy: -83.196 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -74.938 flat angles P-C4'-P energy: -58.957 tors. eta vs tors. theta energy: -97.340 Dist. restrs. and SS energy: 51.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -900.254899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.254899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.191906 (E_RNA) where: Base-Base interactions energy: -618.192 where: short stacking energy: -264.457 Base-Backbone interact. energy: -3.434 local terms energy: -348.566281 where: bonds (distance) C4'-P energy: -61.484 bonds (distance) P-C4' energy: -82.108 flat angles C4'-P-C4' energy: -71.548 flat angles P-C4'-P energy: -51.906 tors. eta vs tors. theta energy: -81.520 Dist. restrs. and SS energy: 69.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1519.407482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.407482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.400782 (E_RNA) where: Base-Base interactions energy: -1063.968 where: short stacking energy: -470.491 Base-Backbone interact. energy: -0.608 local terms energy: -500.824678 where: bonds (distance) C4'-P energy: -93.789 bonds (distance) P-C4' energy: -82.820 flat angles C4'-P-C4' energy: -106.751 flat angles P-C4'-P energy: -74.956 tors. eta vs tors. theta energy: -142.509 Dist. restrs. and SS energy: 45.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1516.201617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.201617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.396441 (E_RNA) where: Base-Base interactions energy: -1072.506 where: short stacking energy: -457.684 Base-Backbone interact. energy: 0.202 local terms energy: -488.092979 where: bonds (distance) C4'-P energy: -90.330 bonds (distance) P-C4' energy: -93.150 flat angles C4'-P-C4' energy: -100.365 flat angles P-C4'-P energy: -69.772 tors. eta vs tors. theta energy: -134.477 Dist. restrs. and SS energy: 44.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1436.166654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.166654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.599423 (E_RNA) where: Base-Base interactions energy: -1003.783 where: short stacking energy: -436.862 Base-Backbone interact. energy: -1.390 local terms energy: -477.426766 where: bonds (distance) C4'-P energy: -92.383 bonds (distance) P-C4' energy: -89.742 flat angles C4'-P-C4' energy: -95.656 flat angles P-C4'-P energy: -60.318 tors. eta vs tors. theta energy: -139.327 Dist. restrs. and SS energy: 46.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1426.045271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.045271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.791030 (E_RNA) where: Base-Base interactions energy: -1004.866 where: short stacking energy: -427.610 Base-Backbone interact. energy: -0.528 local terms energy: -463.397122 where: bonds (distance) C4'-P energy: -84.648 bonds (distance) P-C4' energy: -83.308 flat angles C4'-P-C4' energy: -101.619 flat angles P-C4'-P energy: -58.094 tors. eta vs tors. theta energy: -135.728 Dist. restrs. and SS energy: 42.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1386.254089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.254089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.336772 (E_RNA) where: Base-Base interactions energy: -972.581 where: short stacking energy: -416.876 Base-Backbone interact. energy: -2.670 local terms energy: -455.086183 where: bonds (distance) C4'-P energy: -78.103 bonds (distance) P-C4' energy: -88.502 flat angles C4'-P-C4' energy: -95.510 flat angles P-C4'-P energy: -66.868 tors. eta vs tors. theta energy: -126.103 Dist. restrs. and SS energy: 44.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1315.695084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.695084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.018361 (E_RNA) where: Base-Base interactions energy: -913.052 where: short stacking energy: -383.897 Base-Backbone interact. energy: 1.579 local terms energy: -451.545414 where: bonds (distance) C4'-P energy: -86.969 bonds (distance) P-C4' energy: -81.843 flat angles C4'-P-C4' energy: -98.166 flat angles P-C4'-P energy: -61.562 tors. eta vs tors. theta energy: -123.006 Dist. restrs. and SS energy: 47.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1278.072193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.072193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.352673 (E_RNA) where: Base-Base interactions energy: -898.718 where: short stacking energy: -388.308 Base-Backbone interact. energy: -0.233 local terms energy: -424.401214 where: bonds (distance) C4'-P energy: -72.917 bonds (distance) P-C4' energy: -70.951 flat angles C4'-P-C4' energy: -91.620 flat angles P-C4'-P energy: -68.418 tors. eta vs tors. theta energy: -120.495 Dist. restrs. and SS energy: 45.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1209.357832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.357832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.624058 (E_RNA) where: Base-Base interactions energy: -859.281 where: short stacking energy: -352.813 Base-Backbone interact. energy: 1.105 local terms energy: -399.448309 where: bonds (distance) C4'-P energy: -78.736 bonds (distance) P-C4' energy: -62.421 flat angles C4'-P-C4' energy: -94.285 flat angles P-C4'-P energy: -54.705 tors. eta vs tors. theta energy: -109.302 Dist. restrs. and SS energy: 48.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1125.292366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.292366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.677070 (E_RNA) where: Base-Base interactions energy: -799.216 where: short stacking energy: -328.197 Base-Backbone interact. energy: -1.067 local terms energy: -369.393163 where: bonds (distance) C4'-P energy: -64.851 bonds (distance) P-C4' energy: -73.788 flat angles C4'-P-C4' energy: -79.884 flat angles P-C4'-P energy: -56.390 tors. eta vs tors. theta energy: -94.481 Dist. restrs. and SS energy: 44.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -914.068302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.068302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.826395 (E_RNA) where: Base-Base interactions energy: -664.073 where: short stacking energy: -279.372 Base-Backbone interact. energy: 2.832 local terms energy: -316.585609 where: bonds (distance) C4'-P energy: -67.813 bonds (distance) P-C4' energy: -70.978 flat angles C4'-P-C4' energy: -71.615 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -70.868 Dist. restrs. and SS energy: 63.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1522.760546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.760546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.601830 (E_RNA) where: Base-Base interactions energy: -1064.225 where: short stacking energy: -467.745 Base-Backbone interact. energy: -3.211 local terms energy: -502.166703 where: bonds (distance) C4'-P energy: -92.061 bonds (distance) P-C4' energy: -90.395 flat angles C4'-P-C4' energy: -105.888 flat angles P-C4'-P energy: -65.565 tors. eta vs tors. theta energy: -148.258 Dist. restrs. and SS energy: 46.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1476.820926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.820926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.495391 (E_RNA) where: Base-Base interactions energy: -1029.562 where: short stacking energy: -445.402 Base-Backbone interact. energy: -3.038 local terms energy: -489.895232 where: bonds (distance) C4'-P energy: -82.613 bonds (distance) P-C4' energy: -97.081 flat angles C4'-P-C4' energy: -98.144 flat angles P-C4'-P energy: -71.696 tors. eta vs tors. theta energy: -140.360 Dist. restrs. and SS energy: 45.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1475.414235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.414235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.259604 (E_RNA) where: Base-Base interactions energy: -1053.107 where: short stacking energy: -431.540 Base-Backbone interact. energy: 1.438 local terms energy: -468.590403 where: bonds (distance) C4'-P energy: -97.928 bonds (distance) P-C4' energy: -82.876 flat angles C4'-P-C4' energy: -111.100 flat angles P-C4'-P energy: -54.980 tors. eta vs tors. theta energy: -121.707 Dist. restrs. and SS energy: 44.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1413.608458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.608458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.090236 (E_RNA) where: Base-Base interactions energy: -986.355 where: short stacking energy: -425.338 Base-Backbone interact. energy: -2.885 local terms energy: -465.850385 where: bonds (distance) C4'-P energy: -85.968 bonds (distance) P-C4' energy: -84.139 flat angles C4'-P-C4' energy: -102.389 flat angles P-C4'-P energy: -60.132 tors. eta vs tors. theta energy: -133.223 Dist. restrs. and SS energy: 41.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1364.342100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.342100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.039617 (E_RNA) where: Base-Base interactions energy: -962.128 where: short stacking energy: -427.494 Base-Backbone interact. energy: -0.549 local terms energy: -443.363301 where: bonds (distance) C4'-P energy: -67.513 bonds (distance) P-C4' energy: -81.895 flat angles C4'-P-C4' energy: -101.331 flat angles P-C4'-P energy: -64.304 tors. eta vs tors. theta energy: -128.320 Dist. restrs. and SS energy: 41.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1293.786901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.786901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.502938 (E_RNA) where: Base-Base interactions energy: -908.243 where: short stacking energy: -378.988 Base-Backbone interact. energy: -1.295 local terms energy: -427.964960 where: bonds (distance) C4'-P energy: -76.816 bonds (distance) P-C4' energy: -80.717 flat angles C4'-P-C4' energy: -92.473 flat angles P-C4'-P energy: -54.952 tors. eta vs tors. theta energy: -123.007 Dist. restrs. and SS energy: 43.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1288.023242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.023242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.558728 (E_RNA) where: Base-Base interactions energy: -901.323 where: short stacking energy: -387.656 Base-Backbone interact. energy: -2.433 local terms energy: -430.802498 where: bonds (distance) C4'-P energy: -76.303 bonds (distance) P-C4' energy: -82.529 flat angles C4'-P-C4' energy: -85.423 flat angles P-C4'-P energy: -59.011 tors. eta vs tors. theta energy: -127.536 Dist. restrs. and SS energy: 46.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1217.792145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.792145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.969875 (E_RNA) where: Base-Base interactions energy: -853.628 where: short stacking energy: -348.618 Base-Backbone interact. energy: 1.911 local terms energy: -410.253075 where: bonds (distance) C4'-P energy: -86.111 bonds (distance) P-C4' energy: -72.502 flat angles C4'-P-C4' energy: -91.227 flat angles P-C4'-P energy: -57.792 tors. eta vs tors. theta energy: -102.621 Dist. restrs. and SS energy: 44.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1120.136373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.136373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.886902 (E_RNA) where: Base-Base interactions energy: -783.765 where: short stacking energy: -317.075 Base-Backbone interact. energy: 1.478 local terms energy: -378.600395 where: bonds (distance) C4'-P energy: -77.182 bonds (distance) P-C4' energy: -76.267 flat angles C4'-P-C4' energy: -83.422 flat angles P-C4'-P energy: -49.565 tors. eta vs tors. theta energy: -92.165 Dist. restrs. and SS energy: 40.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -960.503516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.503516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.054173 (E_RNA) where: Base-Base interactions energy: -654.912 where: short stacking energy: -281.605 Base-Backbone interact. energy: -1.304 local terms energy: -356.838527 where: bonds (distance) C4'-P energy: -72.795 bonds (distance) P-C4' energy: -86.405 flat angles C4'-P-C4' energy: -70.485 flat angles P-C4'-P energy: -44.831 tors. eta vs tors. theta energy: -82.322 Dist. restrs. and SS energy: 52.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1483.382147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.382147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.597938 (E_RNA) where: Base-Base interactions energy: -1042.425 where: short stacking energy: -469.941 Base-Backbone interact. energy: 0.770 local terms energy: -487.942326 where: bonds (distance) C4'-P energy: -93.613 bonds (distance) P-C4' energy: -94.998 flat angles C4'-P-C4' energy: -103.848 flat angles P-C4'-P energy: -54.134 tors. eta vs tors. theta energy: -141.349 Dist. restrs. and SS energy: 46.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1481.894713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.894713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.657986 (E_RNA) where: Base-Base interactions energy: -1034.105 where: short stacking energy: -458.488 Base-Backbone interact. energy: -0.470 local terms energy: -493.083478 where: bonds (distance) C4'-P energy: -83.187 bonds (distance) P-C4' energy: -102.263 flat angles C4'-P-C4' energy: -94.672 flat angles P-C4'-P energy: -75.067 tors. eta vs tors. theta energy: -137.895 Dist. restrs. and SS energy: 45.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1449.619216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.619216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.788781 (E_RNA) where: Base-Base interactions energy: -1048.740 where: short stacking energy: -422.840 Base-Backbone interact. energy: -1.682 local terms energy: -442.367168 where: bonds (distance) C4'-P energy: -77.856 bonds (distance) P-C4' energy: -81.862 flat angles C4'-P-C4' energy: -91.603 flat angles P-C4'-P energy: -66.912 tors. eta vs tors. theta energy: -124.134 Dist. restrs. and SS energy: 43.170 (S_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: 336 Temperature: 1.050000 Total energy: -1401.772717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.772717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.388799 (E_RNA) where: Base-Base interactions energy: -977.876 where: short stacking energy: -416.299 Base-Backbone interact. energy: -1.479 local terms energy: -465.034223 where: bonds (distance) C4'-P energy: -82.137 bonds (distance) P-C4' energy: -87.239 flat angles C4'-P-C4' energy: -93.360 flat angles P-C4'-P energy: -66.178 tors. eta vs tors. theta energy: -136.121 Dist. restrs. and SS energy: 42.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1366.420970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.420970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.659633 (E_RNA) where: Base-Base interactions energy: -957.128 where: short stacking energy: -402.931 Base-Backbone interact. energy: -2.551 local terms energy: -454.980678 where: bonds (distance) C4'-P energy: -83.589 bonds (distance) P-C4' energy: -88.205 flat angles C4'-P-C4' energy: -91.329 flat angles P-C4'-P energy: -72.264 tors. eta vs tors. theta energy: -119.594 Dist. restrs. and SS energy: 48.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1290.180082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.180082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.843251 (E_RNA) where: Base-Base interactions energy: -907.988 where: short stacking energy: -381.952 Base-Backbone interact. energy: -0.259 local terms energy: -424.596349 where: bonds (distance) C4'-P energy: -82.501 bonds (distance) P-C4' energy: -83.628 flat angles C4'-P-C4' energy: -92.926 flat angles P-C4'-P energy: -51.007 tors. eta vs tors. theta energy: -114.534 Dist. restrs. and SS energy: 42.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1284.759870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.759870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.950632 (E_RNA) where: Base-Base interactions energy: -895.845 where: short stacking energy: -379.536 Base-Backbone interact. energy: -1.317 local terms energy: -434.788120 where: bonds (distance) C4'-P energy: -76.660 bonds (distance) P-C4' energy: -80.455 flat angles C4'-P-C4' energy: -80.969 flat angles P-C4'-P energy: -72.799 tors. eta vs tors. theta energy: -123.905 Dist. restrs. and SS energy: 47.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1211.809122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.809122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.395373 (E_RNA) where: Base-Base interactions energy: -878.564 where: short stacking energy: -366.846 Base-Backbone interact. energy: -0.383 local terms energy: -381.449020 where: bonds (distance) C4'-P energy: -85.536 bonds (distance) P-C4' energy: -61.710 flat angles C4'-P-C4' energy: -79.165 flat angles P-C4'-P energy: -48.336 tors. eta vs tors. theta energy: -106.702 Dist. restrs. and SS energy: 48.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1173.216790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.216790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.821590 (E_RNA) where: Base-Base interactions energy: -831.710 where: short stacking energy: -349.599 Base-Backbone interact. energy: 0.076 local terms energy: -389.188235 where: bonds (distance) C4'-P energy: -74.515 bonds (distance) P-C4' energy: -82.787 flat angles C4'-P-C4' energy: -78.041 flat angles P-C4'-P energy: -52.016 tors. eta vs tors. theta energy: -101.830 Dist. restrs. and SS energy: 47.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -975.921909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.921909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.401722 (E_RNA) where: Base-Base interactions energy: -688.196 where: short stacking energy: -292.604 Base-Backbone interact. energy: 0.377 local terms energy: -340.583003 where: bonds (distance) C4'-P energy: -62.774 bonds (distance) P-C4' energy: -81.212 flat angles C4'-P-C4' energy: -62.774 flat angles P-C4'-P energy: -45.109 tors. eta vs tors. theta energy: -88.714 Dist. restrs. and SS energy: 52.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1484.261326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.261326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.099179 (E_RNA) where: Base-Base interactions energy: -1036.711 where: short stacking energy: -426.337 Base-Backbone interact. energy: -0.369 local terms energy: -493.019205 where: bonds (distance) C4'-P energy: -97.576 bonds (distance) P-C4' energy: -95.848 flat angles C4'-P-C4' energy: -98.499 flat angles P-C4'-P energy: -72.630 tors. eta vs tors. theta energy: -128.467 Dist. restrs. and SS energy: 45.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1464.072462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.072462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.951234 (E_RNA) where: Base-Base interactions energy: -1015.453 where: short stacking energy: -425.241 Base-Backbone interact. energy: -0.130 local terms energy: -497.368840 where: bonds (distance) C4'-P energy: -97.980 bonds (distance) P-C4' energy: -86.249 flat angles C4'-P-C4' energy: -107.504 flat angles P-C4'-P energy: -75.699 tors. eta vs tors. theta energy: -129.936 Dist. restrs. and SS energy: 48.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1476.675367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.675367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.621339 (E_RNA) where: Base-Base interactions energy: -1036.113 where: short stacking energy: -425.291 Base-Backbone interact. energy: -0.961 local terms energy: -480.546790 where: bonds (distance) C4'-P energy: -88.775 bonds (distance) P-C4' energy: -78.415 flat angles C4'-P-C4' energy: -110.228 flat angles P-C4'-P energy: -75.638 tors. eta vs tors. theta energy: -127.491 Dist. restrs. and SS energy: 40.946 (S_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: 337 Temperature: 1.050000 Total energy: -1379.039245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.039245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.484421 (E_RNA) where: Base-Base interactions energy: -974.200 where: short stacking energy: -422.494 Base-Backbone interact. energy: -2.431 local terms energy: -447.852922 where: bonds (distance) C4'-P energy: -79.195 bonds (distance) P-C4' energy: -71.071 flat angles C4'-P-C4' energy: -100.827 flat angles P-C4'-P energy: -68.579 tors. eta vs tors. theta energy: -128.181 Dist. restrs. and SS energy: 45.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1356.343953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.343953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.413300 (E_RNA) where: Base-Base interactions energy: -943.471 where: short stacking energy: -409.160 Base-Backbone interact. energy: 2.275 local terms energy: -460.217599 where: bonds (distance) C4'-P energy: -73.485 bonds (distance) P-C4' energy: -93.289 flat angles C4'-P-C4' energy: -100.280 flat angles P-C4'-P energy: -68.783 tors. eta vs tors. theta energy: -124.380 Dist. restrs. and SS energy: 45.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1315.936409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.936409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.591775 (E_RNA) where: Base-Base interactions energy: -933.853 where: short stacking energy: -388.247 Base-Backbone interact. energy: -0.238 local terms energy: -426.500495 where: bonds (distance) C4'-P energy: -68.791 bonds (distance) P-C4' energy: -76.769 flat angles C4'-P-C4' energy: -101.322 flat angles P-C4'-P energy: -55.970 tors. eta vs tors. theta energy: -123.648 Dist. restrs. and SS energy: 44.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1264.424787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.424787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.085084 (E_RNA) where: Base-Base interactions energy: -896.983 where: short stacking energy: -368.759 Base-Backbone interact. energy: -1.986 local terms energy: -403.116249 where: bonds (distance) C4'-P energy: -74.610 bonds (distance) P-C4' energy: -72.475 flat angles C4'-P-C4' energy: -79.813 flat angles P-C4'-P energy: -56.991 tors. eta vs tors. theta energy: -119.228 Dist. restrs. and SS energy: 37.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1190.686210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.686210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.130726 (E_RNA) where: Base-Base interactions energy: -860.104 where: short stacking energy: -348.605 Base-Backbone interact. energy: -0.771 local terms energy: -375.256117 where: bonds (distance) C4'-P energy: -72.373 bonds (distance) P-C4' energy: -88.065 flat angles C4'-P-C4' energy: -76.266 flat angles P-C4'-P energy: -46.065 tors. eta vs tors. theta energy: -92.488 Dist. restrs. and SS energy: 45.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1153.890947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.890947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.880977 (E_RNA) where: Base-Base interactions energy: -821.335 where: short stacking energy: -331.637 Base-Backbone interact. energy: -1.988 local terms energy: -372.557251 where: bonds (distance) C4'-P energy: -78.694 bonds (distance) P-C4' energy: -88.610 flat angles C4'-P-C4' energy: -80.386 flat angles P-C4'-P energy: -42.624 tors. eta vs tors. theta energy: -82.244 Dist. restrs. and SS energy: 41.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1032.408639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.408639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.818320 (E_RNA) where: Base-Base interactions energy: -749.897 where: short stacking energy: -295.438 Base-Backbone interact. energy: 1.284 local terms energy: -343.206181 where: bonds (distance) C4'-P energy: -76.540 bonds (distance) P-C4' energy: -73.589 flat angles C4'-P-C4' energy: -73.359 flat angles P-C4'-P energy: -50.337 tors. eta vs tors. theta energy: -69.381 Dist. restrs. and SS energy: 59.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1484.193986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.193986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.952437 (E_RNA) where: Base-Base interactions energy: -1035.505 where: short stacking energy: -461.813 Base-Backbone interact. energy: -0.840 local terms energy: -493.607493 where: bonds (distance) C4'-P energy: -77.666 bonds (distance) P-C4' energy: -95.600 flat angles C4'-P-C4' energy: -105.731 flat angles P-C4'-P energy: -74.510 tors. eta vs tors. theta energy: -140.100 Dist. restrs. and SS energy: 45.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1481.620825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.620825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.049217 (E_RNA) where: Base-Base interactions energy: -1044.753 where: short stacking energy: -448.154 Base-Backbone interact. energy: -2.465 local terms energy: -482.831773 where: bonds (distance) C4'-P energy: -81.172 bonds (distance) P-C4' energy: -96.178 flat angles C4'-P-C4' energy: -99.065 flat angles P-C4'-P energy: -69.775 tors. eta vs tors. theta energy: -136.641 Dist. restrs. and SS energy: 48.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1463.196694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.196694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.683779 (E_RNA) where: Base-Base interactions energy: -1041.695 where: short stacking energy: -435.605 Base-Backbone interact. energy: -1.291 local terms energy: -470.697742 where: bonds (distance) C4'-P energy: -83.902 bonds (distance) P-C4' energy: -81.842 flat angles C4'-P-C4' energy: -106.738 flat angles P-C4'-P energy: -66.032 tors. eta vs tors. theta energy: -132.183 Dist. restrs. and SS energy: 50.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1390.975982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.975982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.059426 (E_RNA) where: Base-Base interactions energy: -969.481 where: short stacking energy: -416.423 Base-Backbone interact. energy: -0.629 local terms energy: -466.949559 where: bonds (distance) C4'-P energy: -92.351 bonds (distance) P-C4' energy: -84.932 flat angles C4'-P-C4' energy: -97.917 flat angles P-C4'-P energy: -62.625 tors. eta vs tors. theta energy: -129.126 Dist. restrs. and SS energy: 46.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1348.170642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.170642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.859337 (E_RNA) where: Base-Base interactions energy: -953.179 where: short stacking energy: -403.015 Base-Backbone interact. energy: -0.932 local terms energy: -436.748908 where: bonds (distance) C4'-P energy: -78.375 bonds (distance) P-C4' energy: -74.163 flat angles C4'-P-C4' energy: -96.838 flat angles P-C4'-P energy: -66.614 tors. eta vs tors. theta energy: -120.758 Dist. restrs. and SS energy: 42.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1336.823383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.823383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.404059 (E_RNA) where: Base-Base interactions energy: -955.208 where: short stacking energy: -394.709 Base-Backbone interact. energy: 1.835 local terms energy: -428.031132 where: bonds (distance) C4'-P energy: -70.697 bonds (distance) P-C4' energy: -79.982 flat angles C4'-P-C4' energy: -89.142 flat angles P-C4'-P energy: -64.067 tors. eta vs tors. theta energy: -124.144 Dist. restrs. and SS energy: 44.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1269.866989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.866989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.795068 (E_RNA) where: Base-Base interactions energy: -888.638 where: short stacking energy: -375.529 Base-Backbone interact. energy: 1.071 local terms energy: -426.227631 where: bonds (distance) C4'-P energy: -72.396 bonds (distance) P-C4' energy: -78.513 flat angles C4'-P-C4' energy: -100.646 flat angles P-C4'-P energy: -55.280 tors. eta vs tors. theta energy: -119.392 Dist. restrs. and SS energy: 43.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1245.391072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.391072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.471292 (E_RNA) where: Base-Base interactions energy: -890.086 where: short stacking energy: -380.358 Base-Backbone interact. energy: -1.430 local terms energy: -401.955425 where: bonds (distance) C4'-P energy: -57.282 bonds (distance) P-C4' energy: -86.199 flat angles C4'-P-C4' energy: -88.443 flat angles P-C4'-P energy: -52.711 tors. eta vs tors. theta energy: -117.320 Dist. restrs. and SS energy: 48.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1132.883617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.883617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.974650 (E_RNA) where: Base-Base interactions energy: -820.787 where: short stacking energy: -331.720 Base-Backbone interact. energy: 0.503 local terms energy: -360.690426 where: bonds (distance) C4'-P energy: -59.027 bonds (distance) P-C4' energy: -73.441 flat angles C4'-P-C4' energy: -76.658 flat angles P-C4'-P energy: -56.300 tors. eta vs tors. theta energy: -95.263 Dist. restrs. and SS energy: 48.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -998.476236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.476236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.023050 (E_RNA) where: Base-Base interactions energy: -692.612 where: short stacking energy: -297.666 Base-Backbone interact. energy: -1.105 local terms energy: -346.306204 where: bonds (distance) C4'-P energy: -70.285 bonds (distance) P-C4' energy: -68.843 flat angles C4'-P-C4' energy: -82.390 flat angles P-C4'-P energy: -51.674 tors. eta vs tors. theta energy: -73.115 Dist. restrs. and SS energy: 41.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1499.876962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.876962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.845244 (E_RNA) where: Base-Base interactions energy: -1034.329 where: short stacking energy: -441.166 Base-Backbone interact. energy: -1.001 local terms energy: -511.515150 where: bonds (distance) C4'-P energy: -96.329 bonds (distance) P-C4' energy: -95.555 flat angles C4'-P-C4' energy: -101.967 flat angles P-C4'-P energy: -77.575 tors. eta vs tors. theta energy: -140.089 Dist. restrs. and SS energy: 46.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1502.408165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.408165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.062296 (E_RNA) where: Base-Base interactions energy: -1056.527 where: short stacking energy: -444.259 Base-Backbone interact. energy: -1.191 local terms energy: -491.344315 where: bonds (distance) C4'-P energy: -81.553 bonds (distance) P-C4' energy: -95.166 flat angles C4'-P-C4' energy: -101.936 flat angles P-C4'-P energy: -77.029 tors. eta vs tors. theta energy: -135.660 Dist. restrs. and SS energy: 46.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1444.575675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.575675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.722218 (E_RNA) where: Base-Base interactions energy: -1003.137 where: short stacking energy: -443.313 Base-Backbone interact. energy: -1.665 local terms energy: -488.920403 where: bonds (distance) C4'-P energy: -85.080 bonds (distance) P-C4' energy: -84.833 flat angles C4'-P-C4' energy: -101.531 flat angles P-C4'-P energy: -76.301 tors. eta vs tors. theta energy: -141.175 Dist. restrs. and SS energy: 49.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1404.601035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.601035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.691606 (E_RNA) where: Base-Base interactions energy: -964.554 where: short stacking energy: -413.571 Base-Backbone interact. energy: 2.027 local terms energy: -486.164243 where: bonds (distance) C4'-P energy: -89.912 bonds (distance) P-C4' energy: -81.105 flat angles C4'-P-C4' energy: -104.063 flat angles P-C4'-P energy: -70.436 tors. eta vs tors. theta energy: -140.648 Dist. restrs. and SS energy: 44.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1377.322914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.322914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.335812 (E_RNA) where: Base-Base interactions energy: -967.550 where: short stacking energy: -416.987 Base-Backbone interact. energy: -2.348 local terms energy: -451.437560 where: bonds (distance) C4'-P energy: -86.276 bonds (distance) P-C4' energy: -78.377 flat angles C4'-P-C4' energy: -88.929 flat angles P-C4'-P energy: -66.384 tors. eta vs tors. theta energy: -131.471 Dist. restrs. and SS energy: 44.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1311.405458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.405458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.925082 (E_RNA) where: Base-Base interactions energy: -919.254 where: short stacking energy: -384.701 Base-Backbone interact. energy: 2.428 local terms energy: -435.098735 where: bonds (distance) C4'-P energy: -76.755 bonds (distance) P-C4' energy: -72.758 flat angles C4'-P-C4' energy: -89.803 flat angles P-C4'-P energy: -69.246 tors. eta vs tors. theta energy: -126.536 Dist. restrs. and SS energy: 40.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1278.206378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.206378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.232580 (E_RNA) where: Base-Base interactions energy: -920.057 where: short stacking energy: -383.457 Base-Backbone interact. energy: 1.059 local terms energy: -408.234796 where: bonds (distance) C4'-P energy: -71.272 bonds (distance) P-C4' energy: -69.548 flat angles C4'-P-C4' energy: -102.801 flat angles P-C4'-P energy: -52.773 tors. eta vs tors. theta energy: -111.841 Dist. restrs. and SS energy: 49.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1244.502388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.502388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.467011 (E_RNA) where: Base-Base interactions energy: -891.072 where: short stacking energy: -362.995 Base-Backbone interact. energy: -1.595 local terms energy: -400.800176 where: bonds (distance) C4'-P energy: -75.588 bonds (distance) P-C4' energy: -74.934 flat angles C4'-P-C4' energy: -85.771 flat angles P-C4'-P energy: -54.478 tors. eta vs tors. theta energy: -110.030 Dist. restrs. and SS energy: 48.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1089.365082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.365082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.693684 (E_RNA) where: Base-Base interactions energy: -784.359 where: short stacking energy: -311.867 Base-Backbone interact. energy: -0.125 local terms energy: -347.209749 where: bonds (distance) C4'-P energy: -69.541 bonds (distance) P-C4' energy: -62.004 flat angles C4'-P-C4' energy: -81.492 flat angles P-C4'-P energy: -45.788 tors. eta vs tors. theta energy: -88.385 Dist. restrs. and SS energy: 42.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -967.407912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.407912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.430956 (E_RNA) where: Base-Base interactions energy: -699.480 where: short stacking energy: -285.006 Base-Backbone interact. energy: 1.143 local terms energy: -323.093595 where: bonds (distance) C4'-P energy: -60.752 bonds (distance) P-C4' energy: -75.845 flat angles C4'-P-C4' energy: -66.834 flat angles P-C4'-P energy: -47.038 tors. eta vs tors. theta energy: -72.625 Dist. restrs. and SS energy: 54.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1543.219562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.219562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.159131 (E_RNA) where: Base-Base interactions energy: -1086.400 where: short stacking energy: -449.914 Base-Backbone interact. energy: -2.956 local terms energy: -497.803178 where: bonds (distance) C4'-P energy: -87.197 bonds (distance) P-C4' energy: -93.370 flat angles C4'-P-C4' energy: -107.001 flat angles P-C4'-P energy: -75.984 tors. eta vs tors. theta energy: -134.251 Dist. restrs. and SS energy: 43.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1467.751552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.751552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.339490 (E_RNA) where: Base-Base interactions energy: -1030.569 where: short stacking energy: -445.117 Base-Backbone interact. energy: -2.631 local terms energy: -485.139040 where: bonds (distance) C4'-P energy: -84.797 bonds (distance) P-C4' energy: -86.471 flat angles C4'-P-C4' energy: -100.728 flat angles P-C4'-P energy: -76.030 tors. eta vs tors. theta energy: -137.114 Dist. restrs. and SS energy: 50.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1430.946070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.946070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.148135 (E_RNA) where: Base-Base interactions energy: -1004.035 where: short stacking energy: -444.099 Base-Backbone interact. energy: -3.709 local terms energy: -468.403706 where: bonds (distance) C4'-P energy: -92.048 bonds (distance) P-C4' energy: -71.754 flat angles C4'-P-C4' energy: -103.058 flat angles P-C4'-P energy: -66.446 tors. eta vs tors. theta energy: -135.097 Dist. restrs. and SS energy: 45.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1412.000760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.000760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.685502 (E_RNA) where: Base-Base interactions energy: -973.836 where: short stacking energy: -423.447 Base-Backbone interact. energy: -1.002 local terms energy: -483.848418 where: bonds (distance) C4'-P energy: -95.959 bonds (distance) P-C4' energy: -91.445 flat angles C4'-P-C4' energy: -98.369 flat angles P-C4'-P energy: -73.106 tors. eta vs tors. theta energy: -124.969 Dist. restrs. and SS energy: 46.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1347.199372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.199372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.218826 (E_RNA) where: Base-Base interactions energy: -962.605 where: short stacking energy: -396.622 Base-Backbone interact. energy: -1.467 local terms energy: -428.147383 where: bonds (distance) C4'-P energy: -72.418 bonds (distance) P-C4' energy: -82.768 flat angles C4'-P-C4' energy: -86.454 flat angles P-C4'-P energy: -65.070 tors. eta vs tors. theta energy: -121.438 Dist. restrs. and SS energy: 45.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1302.282335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.282335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.465910 (E_RNA) where: Base-Base interactions energy: -908.113 where: short stacking energy: -373.705 Base-Backbone interact. energy: -2.579 local terms energy: -441.773759 where: bonds (distance) C4'-P energy: -81.114 bonds (distance) P-C4' energy: -91.662 flat angles C4'-P-C4' energy: -86.769 flat angles P-C4'-P energy: -68.088 tors. eta vs tors. theta energy: -114.140 Dist. restrs. and SS energy: 50.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1273.938186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.938186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.552001 (E_RNA) where: Base-Base interactions energy: -897.220 where: short stacking energy: -383.314 Base-Backbone interact. energy: -1.642 local terms energy: -416.690363 where: bonds (distance) C4'-P energy: -74.849 bonds (distance) P-C4' energy: -80.850 flat angles C4'-P-C4' energy: -85.603 flat angles P-C4'-P energy: -59.274 tors. eta vs tors. theta energy: -116.114 Dist. restrs. and SS energy: 41.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1254.667805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.667805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.479527 (E_RNA) where: Base-Base interactions energy: -881.342 where: short stacking energy: -374.804 Base-Backbone interact. energy: 0.115 local terms energy: -422.252515 where: bonds (distance) C4'-P energy: -87.310 bonds (distance) P-C4' energy: -80.828 flat angles C4'-P-C4' energy: -84.703 flat angles P-C4'-P energy: -56.266 tors. eta vs tors. theta energy: -113.145 Dist. restrs. and SS energy: 48.812 (S_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: 340 Temperature: 1.300000 Total energy: -1111.648659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.648659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.106345 (E_RNA) where: Base-Base interactions energy: -802.349 where: short stacking energy: -310.235 Base-Backbone interact. energy: -0.045 local terms energy: -358.712158 where: bonds (distance) C4'-P energy: -64.606 bonds (distance) P-C4' energy: -69.822 flat angles C4'-P-C4' energy: -74.424 flat angles P-C4'-P energy: -56.734 tors. eta vs tors. theta energy: -93.126 Dist. restrs. and SS energy: 49.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -952.540330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.540330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.357827 (E_RNA) where: Base-Base interactions energy: -690.781 where: short stacking energy: -284.554 Base-Backbone interact. energy: -3.116 local terms energy: -316.460866 where: bonds (distance) C4'-P energy: -64.265 bonds (distance) P-C4' energy: -56.427 flat angles C4'-P-C4' energy: -73.650 flat angles P-C4'-P energy: -48.709 tors. eta vs tors. theta energy: -73.410 Dist. restrs. and SS energy: 57.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1542.715906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.715906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.963424 (E_RNA) where: Base-Base interactions energy: -1080.022 where: short stacking energy: -450.862 Base-Backbone interact. energy: -0.980 local terms energy: -507.962246 where: bonds (distance) C4'-P energy: -100.109 bonds (distance) P-C4' energy: -91.726 flat angles C4'-P-C4' energy: -106.923 flat angles P-C4'-P energy: -72.532 tors. eta vs tors. theta energy: -136.672 Dist. restrs. and SS energy: 46.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1467.370921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.370921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.450039 (E_RNA) where: Base-Base interactions energy: -1020.878 where: short stacking energy: -457.707 Base-Backbone interact. energy: 1.971 local terms energy: -490.542214 where: bonds (distance) C4'-P energy: -101.412 bonds (distance) P-C4' energy: -76.738 flat angles C4'-P-C4' energy: -103.339 flat angles P-C4'-P energy: -67.948 tors. eta vs tors. theta energy: -141.104 Dist. restrs. and SS energy: 42.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1432.642798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.642798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.876611 (E_RNA) where: Base-Base interactions energy: -1010.088 where: short stacking energy: -436.466 Base-Backbone interact. energy: -2.128 local terms energy: -468.660974 where: bonds (distance) C4'-P energy: -71.078 bonds (distance) P-C4' energy: -84.076 flat angles C4'-P-C4' energy: -101.516 flat angles P-C4'-P energy: -69.868 tors. eta vs tors. theta energy: -142.124 Dist. restrs. and SS energy: 48.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1388.719423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.719423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.346209 (E_RNA) where: Base-Base interactions energy: -977.020 where: short stacking energy: -424.577 Base-Backbone interact. energy: -0.604 local terms energy: -453.721910 where: bonds (distance) C4'-P energy: -88.319 bonds (distance) P-C4' energy: -72.199 flat angles C4'-P-C4' energy: -88.118 flat angles P-C4'-P energy: -67.999 tors. eta vs tors. theta energy: -137.087 Dist. restrs. and SS energy: 42.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1369.683030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.683030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.021066 (E_RNA) where: Base-Base interactions energy: -969.081 where: short stacking energy: -397.003 Base-Backbone interact. energy: -1.605 local terms energy: -443.334519 where: bonds (distance) C4'-P energy: -83.114 bonds (distance) P-C4' energy: -84.592 flat angles C4'-P-C4' energy: -93.184 flat angles P-C4'-P energy: -52.813 tors. eta vs tors. theta energy: -129.632 Dist. restrs. and SS energy: 44.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1312.038430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.038430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.600845 (E_RNA) where: Base-Base interactions energy: -920.270 where: short stacking energy: -386.423 Base-Backbone interact. energy: -1.403 local terms energy: -435.927919 where: bonds (distance) C4'-P energy: -83.312 bonds (distance) P-C4' energy: -89.060 flat angles C4'-P-C4' energy: -90.551 flat angles P-C4'-P energy: -55.516 tors. eta vs tors. theta energy: -117.489 Dist. restrs. and SS energy: 45.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1278.436896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.436896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.189301 (E_RNA) where: Base-Base interactions energy: -922.077 where: short stacking energy: -381.103 Base-Backbone interact. energy: -1.460 local terms energy: -404.652508 where: bonds (distance) C4'-P energy: -75.451 bonds (distance) P-C4' energy: -72.763 flat angles C4'-P-C4' energy: -92.816 flat angles P-C4'-P energy: -54.759 tors. eta vs tors. theta energy: -108.863 Dist. restrs. and SS energy: 49.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1273.787167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.787167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.186285 (E_RNA) where: Base-Base interactions energy: -923.102 where: short stacking energy: -376.705 Base-Backbone interact. energy: 0.713 local terms energy: -400.797336 where: bonds (distance) C4'-P energy: -53.738 bonds (distance) P-C4' energy: -80.353 flat angles C4'-P-C4' energy: -89.002 flat angles P-C4'-P energy: -59.891 tors. eta vs tors. theta energy: -117.813 Dist. restrs. and SS energy: 49.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1128.592185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.592185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.305095 (E_RNA) where: Base-Base interactions energy: -805.157 where: short stacking energy: -335.155 Base-Backbone interact. energy: 0.771 local terms energy: -371.918839 where: bonds (distance) C4'-P energy: -66.700 bonds (distance) P-C4' energy: -74.783 flat angles C4'-P-C4' energy: -75.280 flat angles P-C4'-P energy: -60.359 tors. eta vs tors. theta energy: -94.796 Dist. restrs. and SS energy: 47.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1005.841808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.841808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.701837 (E_RNA) where: Base-Base interactions energy: -728.390 where: short stacking energy: -313.706 Base-Backbone interact. energy: -0.525 local terms energy: -334.786647 where: bonds (distance) C4'-P energy: -62.193 bonds (distance) P-C4' energy: -68.601 flat angles C4'-P-C4' energy: -76.540 flat angles P-C4'-P energy: -52.204 tors. eta vs tors. theta energy: -75.249 Dist. restrs. and SS energy: 57.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1533.960554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.960554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.702109 (E_RNA) where: Base-Base interactions energy: -1059.328 where: short stacking energy: -443.880 Base-Backbone interact. energy: -2.432 local terms energy: -516.942390 where: bonds (distance) C4'-P energy: -102.253 bonds (distance) P-C4' energy: -96.447 flat angles C4'-P-C4' energy: -104.836 flat angles P-C4'-P energy: -76.896 tors. eta vs tors. theta energy: -136.510 Dist. restrs. and SS energy: 44.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1448.788761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.788761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.920562 (E_RNA) where: Base-Base interactions energy: -1038.461 where: short stacking energy: -444.964 Base-Backbone interact. energy: 1.975 local terms energy: -461.434649 where: bonds (distance) C4'-P energy: -81.696 bonds (distance) P-C4' energy: -80.891 flat angles C4'-P-C4' energy: -98.758 flat angles P-C4'-P energy: -68.406 tors. eta vs tors. theta energy: -131.684 Dist. restrs. and SS energy: 49.132 (S_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: 342 Temperature: 1.000000 Total energy: -1441.987284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.987284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.829253 (E_RNA) where: Base-Base interactions energy: -1013.113 where: short stacking energy: -432.862 Base-Backbone interact. energy: -1.497 local terms energy: -470.218562 where: bonds (distance) C4'-P energy: -98.942 bonds (distance) P-C4' energy: -71.609 flat angles C4'-P-C4' energy: -97.034 flat angles P-C4'-P energy: -65.052 tors. eta vs tors. theta energy: -137.581 Dist. restrs. and SS energy: 42.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1427.016945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.016945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.229066 (E_RNA) where: Base-Base interactions energy: -1001.336 where: short stacking energy: -430.842 Base-Backbone interact. energy: -1.208 local terms energy: -472.685123 where: bonds (distance) C4'-P energy: -88.459 bonds (distance) P-C4' energy: -86.416 flat angles C4'-P-C4' energy: -91.962 flat angles P-C4'-P energy: -69.103 tors. eta vs tors. theta energy: -136.745 Dist. restrs. and SS energy: 48.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1395.183398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.183398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.395355 (E_RNA) where: Base-Base interactions energy: -984.941 where: short stacking energy: -408.306 Base-Backbone interact. energy: -0.319 local terms energy: -454.135322 where: bonds (distance) C4'-P energy: -77.202 bonds (distance) P-C4' energy: -86.054 flat angles C4'-P-C4' energy: -95.267 flat angles P-C4'-P energy: -63.725 tors. eta vs tors. theta energy: -131.887 Dist. restrs. and SS energy: 44.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1284.917860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.917860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.167045 (E_RNA) where: Base-Base interactions energy: -899.008 where: short stacking energy: -384.911 Base-Backbone interact. energy: -1.416 local terms energy: -431.742906 where: bonds (distance) C4'-P energy: -77.811 bonds (distance) P-C4' energy: -85.832 flat angles C4'-P-C4' energy: -92.758 flat angles P-C4'-P energy: -56.985 tors. eta vs tors. theta energy: -118.356 Dist. restrs. and SS energy: 47.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1276.170459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.170459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.478861 (E_RNA) where: Base-Base interactions energy: -900.843 where: short stacking energy: -358.631 Base-Backbone interact. energy: 0.344 local terms energy: -415.979933 where: bonds (distance) C4'-P energy: -87.197 bonds (distance) P-C4' energy: -78.666 flat angles C4'-P-C4' energy: -81.766 flat angles P-C4'-P energy: -51.620 tors. eta vs tors. theta energy: -116.731 Dist. restrs. and SS energy: 40.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1269.386958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.386958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.268709 (E_RNA) where: Base-Base interactions energy: -914.399 where: short stacking energy: -387.267 Base-Backbone interact. energy: -1.854 local terms energy: -396.015734 where: bonds (distance) C4'-P energy: -56.230 bonds (distance) P-C4' energy: -71.312 flat angles C4'-P-C4' energy: -86.478 flat angles P-C4'-P energy: -67.484 tors. eta vs tors. theta energy: -114.513 Dist. restrs. and SS energy: 42.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1132.353400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.353400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.273958 (E_RNA) where: Base-Base interactions energy: -800.845 where: short stacking energy: -332.289 Base-Backbone interact. energy: -0.011 local terms energy: -376.417663 where: bonds (distance) C4'-P energy: -77.824 bonds (distance) P-C4' energy: -88.134 flat angles C4'-P-C4' energy: -68.245 flat angles P-C4'-P energy: -55.071 tors. eta vs tors. theta energy: -87.145 Dist. restrs. and SS energy: 44.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1005.542258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.542258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.683847 (E_RNA) where: Base-Base interactions energy: -710.680 where: short stacking energy: -299.948 Base-Backbone interact. energy: -1.845 local terms energy: -343.159008 where: bonds (distance) C4'-P energy: -62.780 bonds (distance) P-C4' energy: -67.785 flat angles C4'-P-C4' energy: -81.562 flat angles P-C4'-P energy: -53.182 tors. eta vs tors. theta energy: -77.851 Dist. restrs. and SS energy: 50.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1543.196218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.196218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.023601 (E_RNA) where: Base-Base interactions energy: -1101.022 where: short stacking energy: -465.293 Base-Backbone interact. energy: -1.378 local terms energy: -481.623546 where: bonds (distance) C4'-P energy: -86.201 bonds (distance) P-C4' energy: -81.018 flat angles C4'-P-C4' energy: -109.088 flat angles P-C4'-P energy: -70.872 tors. eta vs tors. theta energy: -134.445 Dist. restrs. and SS energy: 40.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1459.716983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.716983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.967126 (E_RNA) where: Base-Base interactions energy: -1021.833 where: short stacking energy: -428.614 Base-Backbone interact. energy: -4.505 local terms energy: -477.629111 where: bonds (distance) C4'-P energy: -86.828 bonds (distance) P-C4' energy: -86.261 flat angles C4'-P-C4' energy: -96.485 flat angles P-C4'-P energy: -70.715 tors. eta vs tors. theta energy: -137.340 Dist. restrs. and SS energy: 44.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1418.345812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.345812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.444871 (E_RNA) where: Base-Base interactions energy: -990.878 where: short stacking energy: -410.592 Base-Backbone interact. energy: -0.342 local terms energy: -474.225337 where: bonds (distance) C4'-P energy: -89.026 bonds (distance) P-C4' energy: -92.859 flat angles C4'-P-C4' energy: -98.890 flat angles P-C4'-P energy: -63.426 tors. eta vs tors. theta energy: -130.023 Dist. restrs. and SS energy: 47.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1408.814308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.814308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.033335 (E_RNA) where: Base-Base interactions energy: -989.677 where: short stacking energy: -402.073 Base-Backbone interact. energy: -1.145 local terms energy: -463.210645 where: bonds (distance) C4'-P energy: -84.932 bonds (distance) P-C4' energy: -86.433 flat angles C4'-P-C4' energy: -94.186 flat angles P-C4'-P energy: -60.293 tors. eta vs tors. theta energy: -137.368 Dist. restrs. and SS energy: 45.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1381.735868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.735868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.259304 (E_RNA) where: Base-Base interactions energy: -955.590 where: short stacking energy: -399.338 Base-Backbone interact. energy: -0.786 local terms energy: -470.883406 where: bonds (distance) C4'-P energy: -78.145 bonds (distance) P-C4' energy: -97.266 flat angles C4'-P-C4' energy: -97.655 flat angles P-C4'-P energy: -64.821 tors. eta vs tors. theta energy: -132.996 Dist. restrs. and SS energy: 45.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1295.171078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.171078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.182067 (E_RNA) where: Base-Base interactions energy: -938.656 where: short stacking energy: -408.437 Base-Backbone interact. energy: 0.976 local terms energy: -403.502432 where: bonds (distance) C4'-P energy: -62.264 bonds (distance) P-C4' energy: -63.163 flat angles C4'-P-C4' energy: -94.111 flat angles P-C4'-P energy: -65.701 tors. eta vs tors. theta energy: -118.263 Dist. restrs. and SS energy: 46.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1288.046781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.046781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.669677 (E_RNA) where: Base-Base interactions energy: -914.309 where: short stacking energy: -375.278 Base-Backbone interact. energy: -0.795 local terms energy: -415.566647 where: bonds (distance) C4'-P energy: -81.170 bonds (distance) P-C4' energy: -76.492 flat angles C4'-P-C4' energy: -79.973 flat angles P-C4'-P energy: -61.516 tors. eta vs tors. theta energy: -116.416 Dist. restrs. and SS energy: 42.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1256.504811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.504811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.004776 (E_RNA) where: Base-Base interactions energy: -909.188 where: short stacking energy: -379.914 Base-Backbone interact. energy: -1.605 local terms energy: -391.211940 where: bonds (distance) C4'-P energy: -71.065 bonds (distance) P-C4' energy: -61.784 flat angles C4'-P-C4' energy: -86.491 flat angles P-C4'-P energy: -65.285 tors. eta vs tors. theta energy: -106.587 Dist. restrs. and SS energy: 45.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1127.817988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.817988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.847318 (E_RNA) where: Base-Base interactions energy: -815.408 where: short stacking energy: -340.335 Base-Backbone interact. energy: 2.443 local terms energy: -355.881519 where: bonds (distance) C4'-P energy: -64.491 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -77.209 flat angles P-C4'-P energy: -63.238 tors. eta vs tors. theta energy: -105.384 Dist. restrs. and SS energy: 41.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -984.648496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.648496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.758816 (E_RNA) where: Base-Base interactions energy: -697.098 where: short stacking energy: -279.569 Base-Backbone interact. energy: -2.135 local terms energy: -327.525593 where: bonds (distance) C4'-P energy: -67.110 bonds (distance) P-C4' energy: -72.222 flat angles C4'-P-C4' energy: -79.759 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -73.043 Dist. restrs. and SS energy: 42.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1541.715690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.715690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.607211 (E_RNA) where: Base-Base interactions energy: -1082.488 where: short stacking energy: -445.084 Base-Backbone interact. energy: -2.049 local terms energy: -499.070961 where: bonds (distance) C4'-P energy: -94.237 bonds (distance) P-C4' energy: -89.730 flat angles C4'-P-C4' energy: -104.138 flat angles P-C4'-P energy: -74.555 tors. eta vs tors. theta energy: -136.411 Dist. restrs. and SS energy: 41.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1493.506791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.506791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.199006 (E_RNA) where: Base-Base interactions energy: -1042.546 where: short stacking energy: -460.558 Base-Backbone interact. energy: -2.481 local terms energy: -493.172031 where: bonds (distance) C4'-P energy: -89.418 bonds (distance) P-C4' energy: -98.793 flat angles C4'-P-C4' energy: -101.433 flat angles P-C4'-P energy: -64.997 tors. eta vs tors. theta energy: -138.531 Dist. restrs. and SS energy: 44.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1433.140158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.140158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.058985 (E_RNA) where: Base-Base interactions energy: -1023.770 where: short stacking energy: -421.092 Base-Backbone interact. energy: -1.257 local terms energy: -452.031843 where: bonds (distance) C4'-P energy: -77.967 bonds (distance) P-C4' energy: -82.654 flat angles C4'-P-C4' energy: -94.513 flat angles P-C4'-P energy: -66.021 tors. eta vs tors. theta energy: -130.878 Dist. restrs. and SS energy: 43.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1372.252375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.252375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.303845 (E_RNA) where: Base-Base interactions energy: -972.424 where: short stacking energy: -419.311 Base-Backbone interact. energy: -0.793 local terms energy: -448.086958 where: bonds (distance) C4'-P energy: -81.696 bonds (distance) P-C4' energy: -88.527 flat angles C4'-P-C4' energy: -93.466 flat angles P-C4'-P energy: -61.202 tors. eta vs tors. theta energy: -123.196 Dist. restrs. and SS energy: 49.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1367.544226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.544226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.392641 (E_RNA) where: Base-Base interactions energy: -949.133 where: short stacking energy: -391.109 Base-Backbone interact. energy: -1.691 local terms energy: -466.568617 where: bonds (distance) C4'-P energy: -87.454 bonds (distance) P-C4' energy: -87.047 flat angles C4'-P-C4' energy: -95.523 flat angles P-C4'-P energy: -65.758 tors. eta vs tors. theta energy: -130.786 Dist. restrs. and SS energy: 49.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1309.530378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.530378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.573691 (E_RNA) where: Base-Base interactions energy: -928.909 where: short stacking energy: -379.755 Base-Backbone interact. energy: -1.402 local terms energy: -427.262685 where: bonds (distance) C4'-P energy: -64.044 bonds (distance) P-C4' energy: -75.445 flat angles C4'-P-C4' energy: -104.344 flat angles P-C4'-P energy: -53.148 tors. eta vs tors. theta energy: -130.280 Dist. restrs. and SS energy: 48.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1289.920022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.920022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.332073 (E_RNA) where: Base-Base interactions energy: -898.411 where: short stacking energy: -369.417 Base-Backbone interact. energy: -0.543 local terms energy: -433.377646 where: bonds (distance) C4'-P energy: -86.098 bonds (distance) P-C4' energy: -85.647 flat angles C4'-P-C4' energy: -99.980 flat angles P-C4'-P energy: -54.110 tors. eta vs tors. theta energy: -107.542 Dist. restrs. and SS energy: 42.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1220.821836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.821836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.865388 (E_RNA) where: Base-Base interactions energy: -869.749 where: short stacking energy: -372.140 Base-Backbone interact. energy: 1.456 local terms energy: -396.572703 where: bonds (distance) C4'-P energy: -68.854 bonds (distance) P-C4' energy: -78.543 flat angles C4'-P-C4' energy: -89.782 flat angles P-C4'-P energy: -58.264 tors. eta vs tors. theta energy: -101.130 Dist. restrs. and SS energy: 44.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1107.013821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.013821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.254095 (E_RNA) where: Base-Base interactions energy: -796.337 where: short stacking energy: -324.725 Base-Backbone interact. energy: -1.805 local terms energy: -354.112622 where: bonds (distance) C4'-P energy: -75.731 bonds (distance) P-C4' energy: -76.133 flat angles C4'-P-C4' energy: -78.069 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -96.463 Dist. restrs. and SS energy: 45.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1024.094983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.094983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.573528 (E_RNA) where: Base-Base interactions energy: -744.832 where: short stacking energy: -288.168 Base-Backbone interact. energy: -1.816 local terms energy: -335.925163 where: bonds (distance) C4'-P energy: -60.929 bonds (distance) P-C4' energy: -86.257 flat angles C4'-P-C4' energy: -68.344 flat angles P-C4'-P energy: -43.956 tors. eta vs tors. theta energy: -76.439 Dist. restrs. and SS energy: 58.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1517.424162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.424162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.417556 (E_RNA) where: Base-Base interactions energy: -1053.365 where: short stacking energy: -438.726 Base-Backbone interact. energy: -4.250 local terms energy: -502.803285 where: bonds (distance) C4'-P energy: -93.988 bonds (distance) P-C4' energy: -91.116 flat angles C4'-P-C4' energy: -108.656 flat angles P-C4'-P energy: -74.029 tors. eta vs tors. theta energy: -135.014 Dist. restrs. and SS energy: 42.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1479.129014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.129014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.770904 (E_RNA) where: Base-Base interactions energy: -1021.574 where: short stacking energy: -445.569 Base-Backbone interact. energy: 0.965 local terms energy: -505.161424 where: bonds (distance) C4'-P energy: -90.615 bonds (distance) P-C4' energy: -96.490 flat angles C4'-P-C4' energy: -115.304 flat angles P-C4'-P energy: -67.422 tors. eta vs tors. theta energy: -135.331 Dist. restrs. and SS energy: 46.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1437.692954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.692954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.533659 (E_RNA) where: Base-Base interactions energy: -1029.400 where: short stacking energy: -435.811 Base-Backbone interact. energy: -0.221 local terms energy: -451.913301 where: bonds (distance) C4'-P energy: -75.657 bonds (distance) P-C4' energy: -82.579 flat angles C4'-P-C4' energy: -89.619 flat angles P-C4'-P energy: -69.646 tors. eta vs tors. theta energy: -134.412 Dist. restrs. and SS energy: 43.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1420.985571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.985571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.086976 (E_RNA) where: Base-Base interactions energy: -1000.936 where: short stacking energy: -425.080 Base-Backbone interact. energy: 0.937 local terms energy: -468.088134 where: bonds (distance) C4'-P energy: -75.017 bonds (distance) P-C4' energy: -85.772 flat angles C4'-P-C4' energy: -103.756 flat angles P-C4'-P energy: -71.156 tors. eta vs tors. theta energy: -132.387 Dist. restrs. and SS energy: 47.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1359.757522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.757522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.628688 (E_RNA) where: Base-Base interactions energy: -953.602 where: short stacking energy: -424.627 Base-Backbone interact. energy: -0.427 local terms energy: -448.599701 where: bonds (distance) C4'-P energy: -72.493 bonds (distance) P-C4' energy: -87.975 flat angles C4'-P-C4' energy: -99.950 flat angles P-C4'-P energy: -61.987 tors. eta vs tors. theta energy: -126.195 Dist. restrs. and SS energy: 42.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1299.197129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.197129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.420283 (E_RNA) where: Base-Base interactions energy: -925.169 where: short stacking energy: -390.503 Base-Backbone interact. energy: 3.841 local terms energy: -420.091874 where: bonds (distance) C4'-P energy: -69.352 bonds (distance) P-C4' energy: -86.435 flat angles C4'-P-C4' energy: -97.916 flat angles P-C4'-P energy: -49.937 tors. eta vs tors. theta energy: -116.451 Dist. restrs. and SS energy: 42.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1274.947812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.947812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.637092 (E_RNA) where: Base-Base interactions energy: -891.928 where: short stacking energy: -391.350 Base-Backbone interact. energy: -0.523 local terms energy: -427.185975 where: bonds (distance) C4'-P energy: -81.528 bonds (distance) P-C4' energy: -74.543 flat angles C4'-P-C4' energy: -94.160 flat angles P-C4'-P energy: -57.195 tors. eta vs tors. theta energy: -119.759 Dist. restrs. and SS energy: 44.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1203.825699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.825699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.320067 (E_RNA) where: Base-Base interactions energy: -862.522 where: short stacking energy: -351.629 Base-Backbone interact. energy: 4.150 local terms energy: -383.947548 where: bonds (distance) C4'-P energy: -78.901 bonds (distance) P-C4' energy: -72.399 flat angles C4'-P-C4' energy: -91.742 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -104.675 Dist. restrs. and SS energy: 38.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1072.725926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.725926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.526029 (E_RNA) where: Base-Base interactions energy: -773.649 where: short stacking energy: -315.802 Base-Backbone interact. energy: -0.305 local terms energy: -340.571416 where: bonds (distance) C4'-P energy: -61.377 bonds (distance) P-C4' energy: -76.801 flat angles C4'-P-C4' energy: -70.560 flat angles P-C4'-P energy: -42.436 tors. eta vs tors. theta energy: -89.397 Dist. restrs. and SS energy: 41.800 (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: 345 Temperature: 1.350000 Total energy: -982.151279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.151279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.220104 (E_RNA) where: Base-Base interactions energy: -686.881 where: short stacking energy: -289.936 Base-Backbone interact. energy: -0.643 local terms energy: -339.696273 where: bonds (distance) C4'-P energy: -69.902 bonds (distance) P-C4' energy: -66.427 flat angles C4'-P-C4' energy: -70.989 flat angles P-C4'-P energy: -47.055 tors. eta vs tors. theta energy: -85.324 Dist. restrs. and SS energy: 45.069 (S_DIST_RNA) chem. 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: -1537.824525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.824525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.392297 (E_RNA) where: Base-Base interactions energy: -1063.085 where: short stacking energy: -444.206 Base-Backbone interact. energy: -2.196 local terms energy: -517.111226 where: bonds (distance) C4'-P energy: -93.422 bonds (distance) P-C4' energy: -100.460 flat angles C4'-P-C4' energy: -109.691 flat angles P-C4'-P energy: -78.901 tors. eta vs tors. theta energy: -134.636 Dist. restrs. and SS energy: 44.568 (S_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: 346 Temperature: 0.950000 Total energy: -1470.826125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.826125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.458985 (E_RNA) where: Base-Base interactions energy: -1025.472 where: short stacking energy: -450.963 Base-Backbone interact. energy: -0.757 local terms energy: -491.230408 where: bonds (distance) C4'-P energy: -84.487 bonds (distance) P-C4' energy: -85.476 flat angles C4'-P-C4' energy: -100.385 flat angles P-C4'-P energy: -68.836 tors. eta vs tors. theta energy: -152.046 Dist. restrs. and SS energy: 46.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1444.077090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.077090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.603993 (E_RNA) where: Base-Base interactions energy: -992.174 where: short stacking energy: -420.062 Base-Backbone interact. energy: -4.196 local terms energy: -493.233718 where: bonds (distance) C4'-P energy: -91.505 bonds (distance) P-C4' energy: -84.783 flat angles C4'-P-C4' energy: -108.999 flat angles P-C4'-P energy: -73.316 tors. eta vs tors. theta energy: -134.630 Dist. restrs. and SS energy: 45.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1395.734643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.734643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.738469 (E_RNA) where: Base-Base interactions energy: -980.161 where: short stacking energy: -431.634 Base-Backbone interact. energy: -1.512 local terms energy: -460.065800 where: bonds (distance) C4'-P energy: -89.495 bonds (distance) P-C4' energy: -83.604 flat angles C4'-P-C4' energy: -97.388 flat angles P-C4'-P energy: -55.253 tors. eta vs tors. theta energy: -134.326 Dist. restrs. and SS energy: 46.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1382.424322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.424322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.767529 (E_RNA) where: Base-Base interactions energy: -988.334 where: short stacking energy: -418.401 Base-Backbone interact. energy: -0.894 local terms energy: -443.539011 where: bonds (distance) C4'-P energy: -82.095 bonds (distance) P-C4' energy: -60.572 flat angles C4'-P-C4' energy: -96.455 flat angles P-C4'-P energy: -64.851 tors. eta vs tors. theta energy: -139.565 Dist. restrs. and SS energy: 50.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1289.879254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.879254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.276902 (E_RNA) where: Base-Base interactions energy: -930.786 where: short stacking energy: -396.683 Base-Backbone interact. energy: -0.914 local terms energy: -400.576553 where: bonds (distance) C4'-P energy: -63.356 bonds (distance) P-C4' energy: -78.594 flat angles C4'-P-C4' energy: -86.519 flat angles P-C4'-P energy: -60.959 tors. eta vs tors. theta energy: -111.148 Dist. restrs. and SS energy: 42.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1238.059175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.059175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.244481 (E_RNA) where: Base-Base interactions energy: -898.230 where: short stacking energy: -371.723 Base-Backbone interact. energy: -1.331 local terms energy: -394.682632 where: bonds (distance) C4'-P energy: -79.516 bonds (distance) P-C4' energy: -75.988 flat angles C4'-P-C4' energy: -83.891 flat angles P-C4'-P energy: -47.383 tors. eta vs tors. theta energy: -107.905 Dist. restrs. and SS energy: 56.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1263.293348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.293348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.911638 (E_RNA) where: Base-Base interactions energy: -894.804 where: short stacking energy: -373.559 Base-Backbone interact. energy: -1.222 local terms energy: -409.885680 where: bonds (distance) C4'-P energy: -81.632 bonds (distance) P-C4' energy: -74.277 flat angles C4'-P-C4' energy: -82.209 flat angles P-C4'-P energy: -57.675 tors. eta vs tors. theta energy: -114.093 Dist. restrs. and SS energy: 42.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1076.688980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.688980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.529739 (E_RNA) where: Base-Base interactions energy: -764.627 where: short stacking energy: -326.821 Base-Backbone interact. energy: 1.723 local terms energy: -359.625953 where: bonds (distance) C4'-P energy: -70.236 bonds (distance) P-C4' energy: -78.272 flat angles C4'-P-C4' energy: -72.850 flat angles P-C4'-P energy: -40.027 tors. eta vs tors. theta energy: -98.241 Dist. restrs. and SS energy: 45.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1079.490605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.490605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.059319 (E_RNA) where: Base-Base interactions energy: -775.229 where: short stacking energy: -352.149 Base-Backbone interact. energy: -0.758 local terms energy: -349.072037 where: bonds (distance) C4'-P energy: -68.665 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -86.806 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -108.660 Dist. restrs. and SS energy: 45.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1536.288444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.288444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.952341 (E_RNA) where: Base-Base interactions energy: -1064.409 where: short stacking energy: -433.588 Base-Backbone interact. energy: -1.802 local terms energy: -512.741083 where: bonds (distance) C4'-P energy: -99.571 bonds (distance) P-C4' energy: -94.687 flat angles C4'-P-C4' energy: -105.024 flat angles P-C4'-P energy: -81.171 tors. eta vs tors. theta energy: -132.288 Dist. restrs. and SS energy: 42.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1502.763498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.763498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.271596 (E_RNA) where: Base-Base interactions energy: -1056.286 where: short stacking energy: -452.529 Base-Backbone interact. energy: 2.365 local terms energy: -493.351446 where: bonds (distance) C4'-P energy: -87.218 bonds (distance) P-C4' energy: -80.948 flat angles C4'-P-C4' energy: -109.631 flat angles P-C4'-P energy: -75.061 tors. eta vs tors. theta energy: -140.493 Dist. restrs. and SS energy: 44.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1419.590968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.590968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.598043 (E_RNA) where: Base-Base interactions energy: -1002.164 where: short stacking energy: -434.699 Base-Backbone interact. energy: -1.933 local terms energy: -461.501455 where: bonds (distance) C4'-P energy: -83.843 bonds (distance) P-C4' energy: -91.829 flat angles C4'-P-C4' energy: -98.656 flat angles P-C4'-P energy: -61.950 tors. eta vs tors. theta energy: -125.224 Dist. restrs. and SS energy: 46.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1418.736666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.736666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.724249 (E_RNA) where: Base-Base interactions energy: -1003.740 where: short stacking energy: -430.066 Base-Backbone interact. energy: -2.690 local terms energy: -457.294261 where: bonds (distance) C4'-P energy: -84.501 bonds (distance) P-C4' energy: -81.290 flat angles C4'-P-C4' energy: -92.822 flat angles P-C4'-P energy: -59.196 tors. eta vs tors. theta energy: -139.485 Dist. restrs. and SS energy: 44.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1338.319496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.319496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.718257 (E_RNA) where: Base-Base interactions energy: -933.460 where: short stacking energy: -411.170 Base-Backbone interact. energy: -1.408 local terms energy: -450.850363 where: bonds (distance) C4'-P energy: -94.655 bonds (distance) P-C4' energy: -83.217 flat angles C4'-P-C4' energy: -95.452 flat angles P-C4'-P energy: -57.749 tors. eta vs tors. theta energy: -119.777 Dist. restrs. and SS energy: 47.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1290.841003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.841003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.731083 (E_RNA) where: Base-Base interactions energy: -914.613 where: short stacking energy: -377.204 Base-Backbone interact. energy: -0.983 local terms energy: -417.134419 where: bonds (distance) C4'-P energy: -88.219 bonds (distance) P-C4' energy: -71.796 flat angles C4'-P-C4' energy: -91.244 flat angles P-C4'-P energy: -55.329 tors. eta vs tors. theta energy: -110.546 Dist. restrs. and SS energy: 41.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1242.579227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.579227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.208880 (E_RNA) where: Base-Base interactions energy: -884.406 where: short stacking energy: -384.871 Base-Backbone interact. energy: -2.592 local terms energy: -398.210826 where: bonds (distance) C4'-P energy: -75.487 bonds (distance) P-C4' energy: -66.120 flat angles C4'-P-C4' energy: -79.252 flat angles P-C4'-P energy: -58.191 tors. eta vs tors. theta energy: -119.161 Dist. restrs. and SS energy: 42.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1220.765825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.765825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.217456 (E_RNA) where: Base-Base interactions energy: -847.656 where: short stacking energy: -347.260 Base-Backbone interact. energy: -1.592 local terms energy: -416.969301 where: bonds (distance) C4'-P energy: -72.779 bonds (distance) P-C4' energy: -80.882 flat angles C4'-P-C4' energy: -85.640 flat angles P-C4'-P energy: -66.641 tors. eta vs tors. theta energy: -111.028 Dist. restrs. and SS energy: 45.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1084.114646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.114646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.037817 (E_RNA) where: Base-Base interactions energy: -758.272 where: short stacking energy: -319.516 Base-Backbone interact. energy: -0.328 local terms energy: -371.437749 where: bonds (distance) C4'-P energy: -87.767 bonds (distance) P-C4' energy: -74.720 flat angles C4'-P-C4' energy: -88.547 flat angles P-C4'-P energy: -40.769 tors. eta vs tors. theta energy: -79.634 Dist. restrs. and SS energy: 45.923 (S_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: 347 Temperature: 1.350000 Total energy: -1077.133107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.133107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.298953 (E_RNA) where: Base-Base interactions energy: -789.379 where: short stacking energy: -321.722 Base-Backbone interact. energy: 0.383 local terms energy: -345.302499 where: bonds (distance) C4'-P energy: -61.584 bonds (distance) P-C4' energy: -72.509 flat angles C4'-P-C4' energy: -83.471 flat angles P-C4'-P energy: -44.931 tors. eta vs tors. theta energy: -82.807 Dist. restrs. and SS energy: 57.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1527.434759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.434759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.480898 (E_RNA) where: Base-Base interactions energy: -1091.974 where: short stacking energy: -442.427 Base-Backbone interact. energy: -0.945 local terms energy: -478.561429 where: bonds (distance) C4'-P energy: -85.327 bonds (distance) P-C4' energy: -86.357 flat angles C4'-P-C4' energy: -98.125 flat angles P-C4'-P energy: -68.047 tors. eta vs tors. theta energy: -140.706 Dist. restrs. and SS energy: 44.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1478.896383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.896383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.042695 (E_RNA) where: Base-Base interactions energy: -1040.922 where: short stacking energy: -433.409 Base-Backbone interact. energy: -2.038 local terms energy: -483.083107 where: bonds (distance) C4'-P energy: -98.125 bonds (distance) P-C4' energy: -85.030 flat angles C4'-P-C4' energy: -98.425 flat angles P-C4'-P energy: -67.383 tors. eta vs tors. theta energy: -134.120 Dist. restrs. and SS energy: 47.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1419.470949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.470949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.071976 (E_RNA) where: Base-Base interactions energy: -994.860 where: short stacking energy: -424.922 Base-Backbone interact. energy: -3.240 local terms energy: -465.971670 where: bonds (distance) C4'-P energy: -88.215 bonds (distance) P-C4' energy: -83.185 flat angles C4'-P-C4' energy: -102.016 flat angles P-C4'-P energy: -60.683 tors. eta vs tors. theta energy: -131.872 Dist. restrs. and SS energy: 44.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1393.493572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.493572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.567818 (E_RNA) where: Base-Base interactions energy: -950.662 where: short stacking energy: -411.190 Base-Backbone interact. energy: 0.606 local terms energy: -485.512053 where: bonds (distance) C4'-P energy: -84.964 bonds (distance) P-C4' energy: -102.986 flat angles C4'-P-C4' energy: -94.456 flat angles P-C4'-P energy: -71.731 tors. eta vs tors. theta energy: -131.376 Dist. restrs. and SS energy: 42.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1378.703260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.703260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.568405 (E_RNA) where: Base-Base interactions energy: -960.196 where: short stacking energy: -398.454 Base-Backbone interact. energy: 0.262 local terms energy: -466.634722 where: bonds (distance) C4'-P energy: -95.421 bonds (distance) P-C4' energy: -85.006 flat angles C4'-P-C4' energy: -88.558 flat angles P-C4'-P energy: -68.607 tors. eta vs tors. theta energy: -129.043 Dist. restrs. and SS energy: 47.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1320.071852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.071852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.583663 (E_RNA) where: Base-Base interactions energy: -949.292 where: short stacking energy: -389.041 Base-Backbone interact. energy: 3.295 local terms energy: -417.587188 where: bonds (distance) C4'-P energy: -74.110 bonds (distance) P-C4' energy: -81.917 flat angles C4'-P-C4' energy: -81.457 flat angles P-C4'-P energy: -65.909 tors. eta vs tors. theta energy: -114.194 Dist. restrs. and SS energy: 43.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1250.034947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.034947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.952597 (E_RNA) where: Base-Base interactions energy: -878.699 where: short stacking energy: -350.657 Base-Backbone interact. energy: -0.838 local terms energy: -415.415466 where: bonds (distance) C4'-P energy: -85.243 bonds (distance) P-C4' energy: -77.033 flat angles C4'-P-C4' energy: -90.667 flat angles P-C4'-P energy: -63.641 tors. eta vs tors. theta energy: -98.832 Dist. restrs. and SS energy: 44.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1242.259656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.259656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.024950 (E_RNA) where: Base-Base interactions energy: -888.275 where: short stacking energy: -369.570 Base-Backbone interact. energy: 2.105 local terms energy: -405.855095 where: bonds (distance) C4'-P energy: -80.516 bonds (distance) P-C4' energy: -73.149 flat angles C4'-P-C4' energy: -80.072 flat angles P-C4'-P energy: -62.241 tors. eta vs tors. theta energy: -109.876 Dist. restrs. and SS energy: 49.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1100.476881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.476881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.345268 (E_RNA) where: Base-Base interactions energy: -794.034 where: short stacking energy: -322.749 Base-Backbone interact. energy: -2.358 local terms energy: -351.953662 where: bonds (distance) C4'-P energy: -83.206 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -83.294 flat angles P-C4'-P energy: -46.788 tors. eta vs tors. theta energy: -89.707 Dist. restrs. and SS energy: 47.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1082.370400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.370400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.179008 (E_RNA) where: Base-Base interactions energy: -783.629 where: short stacking energy: -322.647 Base-Backbone interact. energy: 0.443 local terms energy: -349.993095 where: bonds (distance) C4'-P energy: -67.640 bonds (distance) P-C4' energy: -65.780 flat angles C4'-P-C4' energy: -85.757 flat angles P-C4'-P energy: -49.038 tors. eta vs tors. theta energy: -81.778 Dist. restrs. and SS energy: 50.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1543.818314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.818314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.778018 (E_RNA) where: Base-Base interactions energy: -1082.971 where: short stacking energy: -453.715 Base-Backbone interact. energy: -3.500 local terms energy: -498.306712 where: bonds (distance) C4'-P energy: -88.867 bonds (distance) P-C4' energy: -96.896 flat angles C4'-P-C4' energy: -98.419 flat angles P-C4'-P energy: -80.306 tors. eta vs tors. theta energy: -133.818 Dist. restrs. and SS energy: 40.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1450.353233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.353233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.716218 (E_RNA) where: Base-Base interactions energy: -1023.830 where: short stacking energy: -450.015 Base-Backbone interact. energy: -1.206 local terms energy: -475.680142 where: bonds (distance) C4'-P energy: -84.886 bonds (distance) P-C4' energy: -88.873 flat angles C4'-P-C4' energy: -98.800 flat angles P-C4'-P energy: -68.301 tors. eta vs tors. theta energy: -134.820 Dist. restrs. and SS energy: 50.363 (S_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: 349 Temperature: 1.000000 Total energy: -1448.264704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.264704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.349814 (E_RNA) where: Base-Base interactions energy: -1015.426 where: short stacking energy: -419.970 Base-Backbone interact. energy: -0.696 local terms energy: -479.227710 where: bonds (distance) C4'-P energy: -95.574 bonds (distance) P-C4' energy: -76.159 flat angles C4'-P-C4' energy: -104.577 flat angles P-C4'-P energy: -72.503 tors. eta vs tors. theta energy: -130.414 Dist. restrs. and SS energy: 47.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1371.091597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.091597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.706542 (E_RNA) where: Base-Base interactions energy: -974.299 where: short stacking energy: -393.926 Base-Backbone interact. energy: -1.545 local terms energy: -442.863288 where: bonds (distance) C4'-P energy: -71.023 bonds (distance) P-C4' energy: -73.784 flat angles C4'-P-C4' energy: -92.708 flat angles P-C4'-P energy: -77.427 tors. eta vs tors. theta energy: -127.922 Dist. restrs. and SS energy: 47.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1332.973459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.973459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.883007 (E_RNA) where: Base-Base interactions energy: -941.394 where: short stacking energy: -395.706 Base-Backbone interact. energy: -0.483 local terms energy: -436.005379 where: bonds (distance) C4'-P energy: -85.594 bonds (distance) P-C4' energy: -80.462 flat angles C4'-P-C4' energy: -85.977 flat angles P-C4'-P energy: -65.399 tors. eta vs tors. theta energy: -118.574 Dist. restrs. and SS energy: 44.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1291.517276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.517276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.632619 (E_RNA) where: Base-Base interactions energy: -932.143 where: short stacking energy: -397.506 Base-Backbone interact. energy: -1.263 local terms energy: -399.226906 where: bonds (distance) C4'-P energy: -67.033 bonds (distance) P-C4' energy: -67.735 flat angles C4'-P-C4' energy: -91.887 flat angles P-C4'-P energy: -59.632 tors. eta vs tors. theta energy: -112.940 Dist. restrs. and SS energy: 41.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1293.354120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.354120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.858365 (E_RNA) where: Base-Base interactions energy: -914.209 where: short stacking energy: -389.666 Base-Backbone interact. energy: -0.653 local terms energy: -420.996528 where: bonds (distance) C4'-P energy: -64.479 bonds (distance) P-C4' energy: -74.686 flat angles C4'-P-C4' energy: -99.368 flat angles P-C4'-P energy: -62.331 tors. eta vs tors. theta energy: -120.132 Dist. restrs. and SS energy: 42.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1242.674909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.674909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.650668 (E_RNA) where: Base-Base interactions energy: -872.480 where: short stacking energy: -379.302 Base-Backbone interact. energy: -0.794 local terms energy: -420.376959 where: bonds (distance) C4'-P energy: -71.714 bonds (distance) P-C4' energy: -89.668 flat angles C4'-P-C4' energy: -90.122 flat angles P-C4'-P energy: -52.156 tors. eta vs tors. theta energy: -116.717 Dist. restrs. and SS energy: 50.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1075.953465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.953465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.799904 (E_RNA) where: Base-Base interactions energy: -759.249 where: short stacking energy: -310.342 Base-Backbone interact. energy: -1.010 local terms energy: -364.540554 where: bonds (distance) C4'-P energy: -71.274 bonds (distance) P-C4' energy: -78.107 flat angles C4'-P-C4' energy: -80.496 flat angles P-C4'-P energy: -54.925 tors. eta vs tors. theta energy: -79.739 Dist. restrs. and SS energy: 48.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1079.205120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.205120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.663284 (E_RNA) where: Base-Base interactions energy: -772.532 where: short stacking energy: -298.656 Base-Backbone interact. energy: -1.900 local terms energy: -350.231407 where: bonds (distance) C4'-P energy: -76.311 bonds (distance) P-C4' energy: -63.400 flat angles C4'-P-C4' energy: -83.151 flat angles P-C4'-P energy: -44.006 tors. eta vs tors. theta energy: -83.364 Dist. restrs. and SS energy: 45.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1551.877821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.877821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.522237 (E_RNA) where: Base-Base interactions energy: -1098.918 where: short stacking energy: -456.678 Base-Backbone interact. energy: 0.784 local terms energy: -497.387844 where: bonds (distance) C4'-P energy: -89.207 bonds (distance) P-C4' energy: -92.240 flat angles C4'-P-C4' energy: -103.978 flat angles P-C4'-P energy: -70.528 tors. eta vs tors. theta energy: -141.435 Dist. restrs. and SS energy: 43.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1464.022307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.022307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.984536 (E_RNA) where: Base-Base interactions energy: -1048.343 where: short stacking energy: -428.200 Base-Backbone interact. energy: 2.349 local terms energy: -465.991406 where: bonds (distance) C4'-P energy: -90.473 bonds (distance) P-C4' energy: -76.228 flat angles C4'-P-C4' energy: -102.705 flat angles P-C4'-P energy: -68.149 tors. eta vs tors. theta energy: -128.436 Dist. restrs. and SS energy: 47.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1436.973221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.973221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.310215 (E_RNA) where: Base-Base interactions energy: -1011.553 where: short stacking energy: -438.847 Base-Backbone interact. energy: -2.062 local terms energy: -471.694992 where: bonds (distance) C4'-P energy: -97.084 bonds (distance) P-C4' energy: -78.531 flat angles C4'-P-C4' energy: -94.247 flat angles P-C4'-P energy: -73.555 tors. eta vs tors. theta energy: -128.279 Dist. restrs. and SS energy: 48.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1407.728386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.728386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.385987 (E_RNA) where: Base-Base interactions energy: -978.442 where: short stacking energy: -431.384 Base-Backbone interact. energy: 2.218 local terms energy: -475.162693 where: bonds (distance) C4'-P energy: -81.860 bonds (distance) P-C4' energy: -88.252 flat angles C4'-P-C4' energy: -99.815 flat angles P-C4'-P energy: -69.198 tors. eta vs tors. theta energy: -136.038 Dist. restrs. and SS energy: 43.658 (S_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: 350 Temperature: 1.100000 Total energy: -1351.941041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.941041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.229057 (E_RNA) where: Base-Base interactions energy: -959.381 where: short stacking energy: -402.831 Base-Backbone interact. energy: -1.252 local terms energy: -441.596192 where: bonds (distance) C4'-P energy: -76.156 bonds (distance) P-C4' energy: -84.452 flat angles C4'-P-C4' energy: -86.809 flat angles P-C4'-P energy: -71.165 tors. eta vs tors. theta energy: -123.014 Dist. restrs. and SS energy: 50.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1312.322231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.322231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.058561 (E_RNA) where: Base-Base interactions energy: -914.030 where: short stacking energy: -376.034 Base-Backbone interact. energy: -0.713 local terms energy: -439.316101 where: bonds (distance) C4'-P energy: -76.306 bonds (distance) P-C4' energy: -86.168 flat angles C4'-P-C4' energy: -99.962 flat angles P-C4'-P energy: -64.306 tors. eta vs tors. theta energy: -112.573 Dist. restrs. and SS energy: 41.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1268.784605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.784605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.134847 (E_RNA) where: Base-Base interactions energy: -878.559 where: short stacking energy: -372.433 Base-Backbone interact. energy: -0.094 local terms energy: -428.482577 where: bonds (distance) C4'-P energy: -80.611 bonds (distance) P-C4' energy: -78.420 flat angles C4'-P-C4' energy: -87.997 flat angles P-C4'-P energy: -63.358 tors. eta vs tors. theta energy: -118.097 Dist. restrs. and SS energy: 38.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1232.690615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.690615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.501936 (E_RNA) where: Base-Base interactions energy: -871.770 where: short stacking energy: -351.012 Base-Backbone interact. energy: 2.026 local terms energy: -404.758290 where: bonds (distance) C4'-P energy: -67.546 bonds (distance) P-C4' energy: -77.181 flat angles C4'-P-C4' energy: -92.216 flat angles P-C4'-P energy: -65.677 tors. eta vs tors. theta energy: -102.138 Dist. restrs. and SS energy: 41.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1188.874803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.874803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.644175 (E_RNA) where: Base-Base interactions energy: -855.861 where: short stacking energy: -356.403 Base-Backbone interact. energy: -0.468 local terms energy: -384.315235 where: bonds (distance) C4'-P energy: -76.858 bonds (distance) P-C4' energy: -67.917 flat angles C4'-P-C4' energy: -77.510 flat angles P-C4'-P energy: -49.516 tors. eta vs tors. theta energy: -112.514 Dist. restrs. and SS energy: 51.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1061.367851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.367851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.736258 (E_RNA) where: Base-Base interactions energy: -764.081 where: short stacking energy: -310.156 Base-Backbone interact. energy: -1.343 local terms energy: -343.312536 where: bonds (distance) C4'-P energy: -63.531 bonds (distance) P-C4' energy: -52.811 flat angles C4'-P-C4' energy: -87.095 flat angles P-C4'-P energy: -48.223 tors. eta vs tors. theta energy: -91.653 Dist. restrs. and SS energy: 47.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1539.383970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.383970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.291840 (E_RNA) where: Base-Base interactions energy: -1091.015 where: short stacking energy: -445.587 Base-Backbone interact. energy: -2.865 local terms energy: -491.412192 where: bonds (distance) C4'-P energy: -84.471 bonds (distance) P-C4' energy: -86.805 flat angles C4'-P-C4' energy: -106.669 flat angles P-C4'-P energy: -69.575 tors. eta vs tors. theta energy: -143.893 Dist. restrs. and SS energy: 45.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1468.143348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.143348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.894922 (E_RNA) where: Base-Base interactions energy: -1013.745 where: short stacking energy: -451.150 Base-Backbone interact. energy: -3.441 local terms energy: -499.708930 where: bonds (distance) C4'-P energy: -86.959 bonds (distance) P-C4' energy: -95.734 flat angles C4'-P-C4' energy: -98.942 flat angles P-C4'-P energy: -78.090 tors. eta vs tors. theta energy: -139.983 Dist. restrs. and SS energy: 48.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1435.342406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.342406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.162312 (E_RNA) where: Base-Base interactions energy: -1022.875 where: short stacking energy: -445.815 Base-Backbone interact. energy: -0.516 local terms energy: -461.771486 where: bonds (distance) C4'-P energy: -71.148 bonds (distance) P-C4' energy: -85.069 flat angles C4'-P-C4' energy: -97.491 flat angles P-C4'-P energy: -72.867 tors. eta vs tors. theta energy: -135.196 Dist. restrs. and SS energy: 49.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1383.666062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.666062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.536706 (E_RNA) where: Base-Base interactions energy: -982.835 where: short stacking energy: -431.732 Base-Backbone interact. energy: -1.143 local terms energy: -448.558476 where: bonds (distance) C4'-P energy: -88.185 bonds (distance) P-C4' energy: -75.884 flat angles C4'-P-C4' energy: -94.296 flat angles P-C4'-P energy: -58.601 tors. eta vs tors. theta energy: -131.592 Dist. restrs. and SS energy: 48.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1303.273113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.273113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.898843 (E_RNA) where: Base-Base interactions energy: -923.320 where: short stacking energy: -391.297 Base-Backbone interact. energy: 2.106 local terms energy: -433.684207 where: bonds (distance) C4'-P energy: -76.316 bonds (distance) P-C4' energy: -94.832 flat angles C4'-P-C4' energy: -88.173 flat angles P-C4'-P energy: -56.610 tors. eta vs tors. theta energy: -117.753 Dist. restrs. and SS energy: 51.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1311.388874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.388874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.693889 (E_RNA) where: Base-Base interactions energy: -929.057 where: short stacking energy: -387.283 Base-Backbone interact. energy: -2.703 local terms energy: -424.934397 where: bonds (distance) C4'-P energy: -93.985 bonds (distance) P-C4' energy: -62.617 flat angles C4'-P-C4' energy: -94.971 flat angles P-C4'-P energy: -56.083 tors. eta vs tors. theta energy: -117.279 Dist. restrs. and SS energy: 45.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1247.875591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.875591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.105516 (E_RNA) where: Base-Base interactions energy: -864.959 where: short stacking energy: -349.488 Base-Backbone interact. energy: -2.063 local terms energy: -426.083446 where: bonds (distance) C4'-P energy: -73.496 bonds (distance) P-C4' energy: -83.479 flat angles C4'-P-C4' energy: -92.505 flat angles P-C4'-P energy: -70.095 tors. eta vs tors. theta energy: -106.508 Dist. restrs. and SS energy: 45.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1258.202986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.202986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.535095 (E_RNA) where: Base-Base interactions energy: -875.513 where: short stacking energy: -368.069 Base-Backbone interact. energy: -0.856 local terms energy: -428.165951 where: bonds (distance) C4'-P energy: -74.154 bonds (distance) P-C4' energy: -83.367 flat angles C4'-P-C4' energy: -88.668 flat angles P-C4'-P energy: -60.173 tors. eta vs tors. theta energy: -121.804 Dist. restrs. and SS energy: 46.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1153.595725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.595725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.678835 (E_RNA) where: Base-Base interactions energy: -833.936 where: short stacking energy: -326.764 Base-Backbone interact. energy: 1.145 local terms energy: -369.887793 where: bonds (distance) C4'-P energy: -54.729 bonds (distance) P-C4' energy: -69.558 flat angles C4'-P-C4' energy: -87.371 flat angles P-C4'-P energy: -67.301 tors. eta vs tors. theta energy: -90.929 Dist. restrs. and SS energy: 49.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1055.188225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.188225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.463183 (E_RNA) where: Base-Base interactions energy: -753.085 where: short stacking energy: -325.475 Base-Backbone interact. energy: -0.991 local terms energy: -345.387122 where: bonds (distance) C4'-P energy: -67.537 bonds (distance) P-C4' energy: -67.734 flat angles C4'-P-C4' energy: -75.050 flat angles P-C4'-P energy: -44.068 tors. eta vs tors. theta energy: -90.999 Dist. restrs. and SS energy: 44.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1548.316593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.316593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.231866 (E_RNA) where: Base-Base interactions energy: -1098.844 where: short stacking energy: -464.877 Base-Backbone interact. energy: -0.800 local terms energy: -491.587964 where: bonds (distance) C4'-P energy: -81.144 bonds (distance) P-C4' energy: -90.441 flat angles C4'-P-C4' energy: -111.394 flat angles P-C4'-P energy: -64.559 tors. eta vs tors. theta energy: -144.049 Dist. restrs. and SS energy: 42.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1484.721254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.721254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.569785 (E_RNA) where: Base-Base interactions energy: -1040.773 where: short stacking energy: -434.919 Base-Backbone interact. energy: -3.582 local terms energy: -484.214662 where: bonds (distance) C4'-P energy: -93.666 bonds (distance) P-C4' energy: -77.557 flat angles C4'-P-C4' energy: -94.915 flat angles P-C4'-P energy: -72.515 tors. eta vs tors. theta energy: -145.562 Dist. restrs. and SS energy: 43.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1442.116357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.116357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.617164 (E_RNA) where: Base-Base interactions energy: -1004.485 where: short stacking energy: -416.725 Base-Backbone interact. energy: -1.903 local terms energy: -486.229950 where: bonds (distance) C4'-P energy: -97.775 bonds (distance) P-C4' energy: -88.011 flat angles C4'-P-C4' energy: -97.633 flat angles P-C4'-P energy: -66.449 tors. eta vs tors. theta energy: -136.362 Dist. restrs. and SS energy: 50.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1381.945738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.945738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.815547 (E_RNA) where: Base-Base interactions energy: -967.566 where: short stacking energy: -411.175 Base-Backbone interact. energy: -0.474 local terms energy: -460.775244 where: bonds (distance) C4'-P energy: -75.323 bonds (distance) P-C4' energy: -99.444 flat angles C4'-P-C4' energy: -93.428 flat angles P-C4'-P energy: -65.449 tors. eta vs tors. theta energy: -127.132 Dist. restrs. and SS energy: 46.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1321.733059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.733059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.668784 (E_RNA) where: Base-Base interactions energy: -941.902 where: short stacking energy: -393.090 Base-Backbone interact. energy: 0.851 local terms energy: -427.618043 where: bonds (distance) C4'-P energy: -81.589 bonds (distance) P-C4' energy: -83.459 flat angles C4'-P-C4' energy: -87.576 flat angles P-C4'-P energy: -52.209 tors. eta vs tors. theta energy: -122.785 Dist. restrs. and SS energy: 46.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1341.484712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.484712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.258523 (E_RNA) where: Base-Base interactions energy: -924.797 where: short stacking energy: -393.337 Base-Backbone interact. energy: -1.870 local terms energy: -460.591019 where: bonds (distance) C4'-P energy: -87.621 bonds (distance) P-C4' energy: -96.515 flat angles C4'-P-C4' energy: -85.439 flat angles P-C4'-P energy: -67.923 tors. eta vs tors. theta energy: -123.094 Dist. restrs. and SS energy: 45.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1250.264073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.264073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.814308 (E_RNA) where: Base-Base interactions energy: -889.409 where: short stacking energy: -356.807 Base-Backbone interact. energy: -2.948 local terms energy: -400.457728 where: bonds (distance) C4'-P energy: -73.043 bonds (distance) P-C4' energy: -81.501 flat angles C4'-P-C4' energy: -87.778 flat angles P-C4'-P energy: -54.306 tors. eta vs tors. theta energy: -103.830 Dist. restrs. and SS energy: 42.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1203.787266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.787266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.507502 (E_RNA) where: Base-Base interactions energy: -845.169 where: short stacking energy: -342.293 Base-Backbone interact. energy: 1.682 local terms energy: -400.020789 where: bonds (distance) C4'-P energy: -68.339 bonds (distance) P-C4' energy: -85.206 flat angles C4'-P-C4' energy: -74.372 flat angles P-C4'-P energy: -63.959 tors. eta vs tors. theta energy: -108.145 Dist. restrs. and SS energy: 39.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1170.192716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.192716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.126528 (E_RNA) where: Base-Base interactions energy: -805.735 where: short stacking energy: -337.721 Base-Backbone interact. energy: -3.273 local terms energy: -403.119247 where: bonds (distance) C4'-P energy: -82.237 bonds (distance) P-C4' energy: -80.534 flat angles C4'-P-C4' energy: -67.978 flat angles P-C4'-P energy: -62.137 tors. eta vs tors. theta energy: -110.233 Dist. restrs. and SS energy: 41.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1057.447148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.447148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.152752 (E_RNA) where: Base-Base interactions energy: -762.695 where: short stacking energy: -310.941 Base-Backbone interact. energy: 2.758 local terms energy: -345.216159 where: bonds (distance) C4'-P energy: -54.162 bonds (distance) P-C4' energy: -78.116 flat angles C4'-P-C4' energy: -75.331 flat angles P-C4'-P energy: -52.739 tors. eta vs tors. theta energy: -84.868 Dist. restrs. and SS energy: 47.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1534.929117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.929117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.042364 (E_RNA) where: Base-Base interactions energy: -1073.435 where: short stacking energy: -464.223 Base-Backbone interact. energy: -1.662 local terms energy: -504.945124 where: bonds (distance) C4'-P energy: -93.960 bonds (distance) P-C4' energy: -99.448 flat angles C4'-P-C4' energy: -106.540 flat angles P-C4'-P energy: -67.181 tors. eta vs tors. theta energy: -137.816 Dist. restrs. and SS energy: 45.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1488.101260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.101260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.343249 (E_RNA) where: Base-Base interactions energy: -1025.184 where: short stacking energy: -431.464 Base-Backbone interact. energy: 2.901 local terms energy: -508.060228 where: bonds (distance) C4'-P energy: -96.106 bonds (distance) P-C4' energy: -94.333 flat angles C4'-P-C4' energy: -101.373 flat angles P-C4'-P energy: -70.849 tors. eta vs tors. theta energy: -145.400 Dist. restrs. and SS energy: 42.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1430.020493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.020493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.510513 (E_RNA) where: Base-Base interactions energy: -1012.968 where: short stacking energy: -422.546 Base-Backbone interact. energy: -0.909 local terms energy: -457.633650 where: bonds (distance) C4'-P energy: -93.449 bonds (distance) P-C4' energy: -82.779 flat angles C4'-P-C4' energy: -92.059 flat angles P-C4'-P energy: -65.662 tors. eta vs tors. theta energy: -123.685 Dist. restrs. and SS energy: 41.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1401.337034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.337034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.264021 (E_RNA) where: Base-Base interactions energy: -982.929 where: short stacking energy: -413.176 Base-Backbone interact. energy: 2.217 local terms energy: -468.552219 where: bonds (distance) C4'-P energy: -89.029 bonds (distance) P-C4' energy: -81.806 flat angles C4'-P-C4' energy: -101.559 flat angles P-C4'-P energy: -68.071 tors. eta vs tors. theta energy: -128.087 Dist. restrs. and SS energy: 47.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1361.339201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.339201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.061748 (E_RNA) where: Base-Base interactions energy: -951.892 where: short stacking energy: -407.065 Base-Backbone interact. energy: 0.288 local terms energy: -459.458101 where: bonds (distance) C4'-P energy: -82.804 bonds (distance) P-C4' energy: -89.948 flat angles C4'-P-C4' energy: -105.320 flat angles P-C4'-P energy: -64.776 tors. eta vs tors. theta energy: -116.610 Dist. restrs. and SS energy: 49.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1314.931206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.931206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.715097 (E_RNA) where: Base-Base interactions energy: -949.492 where: short stacking energy: -393.711 Base-Backbone interact. energy: -0.757 local terms energy: -405.466180 where: bonds (distance) C4'-P energy: -68.999 bonds (distance) P-C4' energy: -83.532 flat angles C4'-P-C4' energy: -77.102 flat angles P-C4'-P energy: -59.979 tors. eta vs tors. theta energy: -115.854 Dist. restrs. and SS energy: 40.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1290.282380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.282380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.342523 (E_RNA) where: Base-Base interactions energy: -928.469 where: short stacking energy: -388.847 Base-Backbone interact. energy: -0.794 local terms energy: -409.079101 where: bonds (distance) C4'-P energy: -71.384 bonds (distance) P-C4' energy: -70.973 flat angles C4'-P-C4' energy: -101.343 flat angles P-C4'-P energy: -52.685 tors. eta vs tors. theta energy: -112.695 Dist. restrs. and SS energy: 48.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1231.652354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.652354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.801136 (E_RNA) where: Base-Base interactions energy: -870.963 where: short stacking energy: -370.140 Base-Backbone interact. energy: -0.855 local terms energy: -402.983869 where: bonds (distance) C4'-P energy: -74.443 bonds (distance) P-C4' energy: -83.536 flat angles C4'-P-C4' energy: -91.615 flat angles P-C4'-P energy: -51.488 tors. eta vs tors. theta energy: -101.902 Dist. restrs. and SS energy: 43.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1175.478297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.478297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.403739 (E_RNA) where: Base-Base interactions energy: -826.729 where: short stacking energy: -340.919 Base-Backbone interact. energy: -1.184 local terms energy: -393.490337 where: bonds (distance) C4'-P energy: -64.733 bonds (distance) P-C4' energy: -78.303 flat angles C4'-P-C4' energy: -82.724 flat angles P-C4'-P energy: -56.684 tors. eta vs tors. theta energy: -111.047 Dist. restrs. and SS energy: 45.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1038.888137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.888137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.401719 (E_RNA) where: Base-Base interactions energy: -722.417 where: short stacking energy: -292.228 Base-Backbone interact. energy: -2.083 local terms energy: -358.901856 where: bonds (distance) C4'-P energy: -67.546 bonds (distance) P-C4' energy: -74.644 flat angles C4'-P-C4' energy: -76.594 flat angles P-C4'-P energy: -54.165 tors. eta vs tors. theta energy: -85.953 Dist. restrs. and SS energy: 44.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1534.565032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.565032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.545426 (E_RNA) where: Base-Base interactions energy: -1068.387 where: short stacking energy: -458.307 Base-Backbone interact. energy: 0.341 local terms energy: -510.499009 where: bonds (distance) C4'-P energy: -85.435 bonds (distance) P-C4' energy: -96.584 flat angles C4'-P-C4' energy: -108.981 flat angles P-C4'-P energy: -80.023 tors. eta vs tors. theta energy: -139.476 Dist. restrs. and SS energy: 43.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1488.754771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.754771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.312013 (E_RNA) where: Base-Base interactions energy: -1033.909 where: short stacking energy: -450.007 Base-Backbone interact. energy: -1.455 local terms energy: -498.947979 where: bonds (distance) C4'-P energy: -107.875 bonds (distance) P-C4' energy: -76.720 flat angles C4'-P-C4' energy: -96.851 flat angles P-C4'-P energy: -72.697 tors. eta vs tors. theta energy: -144.806 Dist. restrs. and SS energy: 45.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1405.594136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.594136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.557115 (E_RNA) where: Base-Base interactions energy: -982.036 where: short stacking energy: -413.765 Base-Backbone interact. energy: -1.685 local terms energy: -467.836403 where: bonds (distance) C4'-P energy: -87.004 bonds (distance) P-C4' energy: -81.953 flat angles C4'-P-C4' energy: -103.310 flat angles P-C4'-P energy: -68.126 tors. eta vs tors. theta energy: -127.444 Dist. restrs. and SS energy: 45.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1423.296519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.296519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.098163 (E_RNA) where: Base-Base interactions energy: -1030.931 where: short stacking energy: -427.583 Base-Backbone interact. energy: -0.952 local terms energy: -435.215674 where: bonds (distance) C4'-P energy: -70.670 bonds (distance) P-C4' energy: -78.400 flat angles C4'-P-C4' energy: -98.464 flat angles P-C4'-P energy: -66.408 tors. eta vs tors. theta energy: -121.273 Dist. restrs. and SS energy: 43.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1340.627409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.627409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.297824 (E_RNA) where: Base-Base interactions energy: -931.597 where: short stacking energy: -395.784 Base-Backbone interact. energy: -1.088 local terms energy: -459.613282 where: bonds (distance) C4'-P energy: -81.102 bonds (distance) P-C4' energy: -94.157 flat angles C4'-P-C4' energy: -95.663 flat angles P-C4'-P energy: -66.953 tors. eta vs tors. theta energy: -121.737 Dist. restrs. and SS energy: 51.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1320.786796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.786796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.073431 (E_RNA) where: Base-Base interactions energy: -945.350 where: short stacking energy: -408.412 Base-Backbone interact. energy: -1.721 local terms energy: -418.002749 where: bonds (distance) C4'-P energy: -71.249 bonds (distance) P-C4' energy: -74.805 flat angles C4'-P-C4' energy: -90.778 flat angles P-C4'-P energy: -63.297 tors. eta vs tors. theta energy: -117.872 Dist. restrs. and SS energy: 44.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1284.951521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.951521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.603449 (E_RNA) where: Base-Base interactions energy: -905.754 where: short stacking energy: -377.575 Base-Backbone interact. energy: -0.871 local terms energy: -424.978403 where: bonds (distance) C4'-P energy: -82.746 bonds (distance) P-C4' energy: -67.484 flat angles C4'-P-C4' energy: -92.986 flat angles P-C4'-P energy: -58.517 tors. eta vs tors. theta energy: -123.245 Dist. restrs. and SS energy: 46.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1192.018892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.018892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.039996 (E_RNA) where: Base-Base interactions energy: -826.552 where: short stacking energy: -355.535 Base-Backbone interact. energy: 0.759 local terms energy: -406.246590 where: bonds (distance) C4'-P energy: -81.937 bonds (distance) P-C4' energy: -73.107 flat angles C4'-P-C4' energy: -81.059 flat angles P-C4'-P energy: -59.910 tors. eta vs tors. theta energy: -110.233 Dist. restrs. and SS energy: 40.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1183.334391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.334391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.272508 (E_RNA) where: Base-Base interactions energy: -843.189 where: short stacking energy: -347.662 Base-Backbone interact. energy: -3.438 local terms energy: -378.645751 where: bonds (distance) C4'-P energy: -63.031 bonds (distance) P-C4' energy: -58.618 flat angles C4'-P-C4' energy: -83.076 flat angles P-C4'-P energy: -64.801 tors. eta vs tors. theta energy: -109.120 Dist. restrs. and SS energy: 41.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1070.059100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.059100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.147864 (E_RNA) where: Base-Base interactions energy: -785.091 where: short stacking energy: -310.682 Base-Backbone interact. energy: -1.788 local terms energy: -327.269005 where: bonds (distance) C4'-P energy: -55.058 bonds (distance) P-C4' energy: -74.564 flat angles C4'-P-C4' energy: -74.627 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -90.016 Dist. restrs. and SS energy: 44.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1517.425835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.425835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.108909 (E_RNA) where: Base-Base interactions energy: -1067.307 where: short stacking energy: -452.815 Base-Backbone interact. energy: -1.891 local terms energy: -498.910908 where: bonds (distance) C4'-P energy: -88.921 bonds (distance) P-C4' energy: -89.455 flat angles C4'-P-C4' energy: -108.669 flat angles P-C4'-P energy: -73.275 tors. eta vs tors. theta energy: -138.590 Dist. restrs. and SS energy: 50.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1484.662615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.662615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.748971 (E_RNA) where: Base-Base interactions energy: -1038.453 where: short stacking energy: -440.442 Base-Backbone interact. energy: -0.858 local terms energy: -487.438837 where: bonds (distance) C4'-P energy: -84.734 bonds (distance) P-C4' energy: -93.686 flat angles C4'-P-C4' energy: -102.676 flat angles P-C4'-P energy: -69.313 tors. eta vs tors. theta energy: -137.030 Dist. restrs. and SS energy: 42.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1400.915975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.915975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.849787 (E_RNA) where: Base-Base interactions energy: -997.414 where: short stacking energy: -431.469 Base-Backbone interact. energy: 0.153 local terms energy: -449.588955 where: bonds (distance) C4'-P energy: -90.191 bonds (distance) P-C4' energy: -79.741 flat angles C4'-P-C4' energy: -91.596 flat angles P-C4'-P energy: -61.354 tors. eta vs tors. theta energy: -126.706 Dist. restrs. and SS energy: 45.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1386.366462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.366462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.407917 (E_RNA) where: Base-Base interactions energy: -959.983 where: short stacking energy: -421.872 Base-Backbone interact. energy: -1.428 local terms energy: -469.997100 where: bonds (distance) C4'-P energy: -81.188 bonds (distance) P-C4' energy: -96.588 flat angles C4'-P-C4' energy: -99.660 flat angles P-C4'-P energy: -68.180 tors. eta vs tors. theta energy: -124.381 Dist. restrs. and SS energy: 45.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1365.670818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.670818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.364247 (E_RNA) where: Base-Base interactions energy: -962.645 where: short stacking energy: -414.608 Base-Backbone interact. energy: -2.509 local terms energy: -446.210127 where: bonds (distance) C4'-P energy: -81.823 bonds (distance) P-C4' energy: -74.484 flat angles C4'-P-C4' energy: -94.113 flat angles P-C4'-P energy: -61.814 tors. eta vs tors. theta energy: -133.976 Dist. restrs. and SS energy: 45.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1301.816975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.816975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.332774 (E_RNA) where: Base-Base interactions energy: -911.737 where: short stacking energy: -377.107 Base-Backbone interact. energy: -0.744 local terms energy: -432.850936 where: bonds (distance) C4'-P energy: -78.992 bonds (distance) P-C4' energy: -88.350 flat angles C4'-P-C4' energy: -89.582 flat angles P-C4'-P energy: -59.410 tors. eta vs tors. theta energy: -116.516 Dist. restrs. and SS energy: 43.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1251.530059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.530059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.333170 (E_RNA) where: Base-Base interactions energy: -876.341 where: short stacking energy: -353.421 Base-Backbone interact. energy: -0.030 local terms energy: -417.961946 where: bonds (distance) C4'-P energy: -73.318 bonds (distance) P-C4' energy: -84.271 flat angles C4'-P-C4' energy: -95.093 flat angles P-C4'-P energy: -49.811 tors. eta vs tors. theta energy: -115.469 Dist. restrs. and SS energy: 42.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1217.018232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.018232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.607774 (E_RNA) where: Base-Base interactions energy: -839.392 where: short stacking energy: -356.929 Base-Backbone interact. energy: 3.727 local terms energy: -423.942393 where: bonds (distance) C4'-P energy: -76.614 bonds (distance) P-C4' energy: -87.446 flat angles C4'-P-C4' energy: -91.904 flat angles P-C4'-P energy: -53.147 tors. eta vs tors. theta energy: -114.831 Dist. restrs. and SS energy: 42.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1181.784374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.784374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.644437 (E_RNA) where: Base-Base interactions energy: -843.374 where: short stacking energy: -337.241 Base-Backbone interact. energy: 1.487 local terms energy: -387.757405 where: bonds (distance) C4'-P energy: -64.374 bonds (distance) P-C4' energy: -78.722 flat angles C4'-P-C4' energy: -84.593 flat angles P-C4'-P energy: -57.442 tors. eta vs tors. theta energy: -102.625 Dist. restrs. and SS energy: 47.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1064.366604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.366604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.271620 (E_RNA) where: Base-Base interactions energy: -771.294 where: short stacking energy: -313.135 Base-Backbone interact. energy: 3.811 local terms energy: -342.788114 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -58.210 flat angles C4'-P-C4' energy: -81.622 flat angles P-C4'-P energy: -57.233 tors. eta vs tors. theta energy: -95.746 Dist. restrs. and SS energy: 45.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1531.504882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.504882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.537895 (E_RNA) where: Base-Base interactions energy: -1068.177 where: short stacking energy: -447.295 Base-Backbone interact. energy: -1.010 local terms energy: -508.350951 where: bonds (distance) C4'-P energy: -91.308 bonds (distance) P-C4' energy: -94.536 flat angles C4'-P-C4' energy: -111.180 flat angles P-C4'-P energy: -70.164 tors. eta vs tors. theta energy: -141.162 Dist. restrs. and SS energy: 46.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1511.182805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.182805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.849044 (E_RNA) where: Base-Base interactions energy: -1068.567 where: short stacking energy: -445.469 Base-Backbone interact. energy: -1.864 local terms energy: -484.418616 where: bonds (distance) C4'-P energy: -80.167 bonds (distance) P-C4' energy: -85.031 flat angles C4'-P-C4' energy: -116.051 flat angles P-C4'-P energy: -66.135 tors. eta vs tors. theta energy: -137.036 Dist. restrs. and SS energy: 43.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1409.220123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.220123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.811156 (E_RNA) where: Base-Base interactions energy: -990.581 where: short stacking energy: -419.107 Base-Backbone interact. energy: -1.898 local terms energy: -464.331490 where: bonds (distance) C4'-P energy: -78.949 bonds (distance) P-C4' energy: -82.508 flat angles C4'-P-C4' energy: -98.508 flat angles P-C4'-P energy: -69.896 tors. eta vs tors. theta energy: -134.471 Dist. restrs. and SS energy: 47.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1412.459475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.459475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.240636 (E_RNA) where: Base-Base interactions energy: -985.648 where: short stacking energy: -406.060 Base-Backbone interact. energy: -3.479 local terms energy: -466.113858 where: bonds (distance) C4'-P energy: -79.505 bonds (distance) P-C4' energy: -83.983 flat angles C4'-P-C4' energy: -104.976 flat angles P-C4'-P energy: -70.105 tors. eta vs tors. theta energy: -127.545 Dist. restrs. and SS energy: 42.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1336.143141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.143141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.361458 (E_RNA) where: Base-Base interactions energy: -955.402 where: short stacking energy: -417.552 Base-Backbone interact. energy: 0.030 local terms energy: -429.990114 where: bonds (distance) C4'-P energy: -82.508 bonds (distance) P-C4' energy: -78.477 flat angles C4'-P-C4' energy: -88.927 flat angles P-C4'-P energy: -57.114 tors. eta vs tors. theta energy: -122.965 Dist. restrs. and SS energy: 49.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1333.575030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.575030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.513896 (E_RNA) where: Base-Base interactions energy: -934.569 where: short stacking energy: -391.686 Base-Backbone interact. energy: 0.710 local terms energy: -447.654846 where: bonds (distance) C4'-P energy: -82.548 bonds (distance) P-C4' energy: -92.447 flat angles C4'-P-C4' energy: -103.082 flat angles P-C4'-P energy: -39.921 tors. eta vs tors. theta energy: -129.656 Dist. restrs. and SS energy: 47.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1279.499658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.499658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.885140 (E_RNA) where: Base-Base interactions energy: -931.786 where: short stacking energy: -392.558 Base-Backbone interact. energy: -0.628 local terms energy: -394.471359 where: bonds (distance) C4'-P energy: -67.228 bonds (distance) P-C4' energy: -70.621 flat angles C4'-P-C4' energy: -85.081 flat angles P-C4'-P energy: -53.247 tors. eta vs tors. theta energy: -118.295 Dist. restrs. and SS energy: 47.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1247.298916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.298916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.439401 (E_RNA) where: Base-Base interactions energy: -892.845 where: short stacking energy: -350.801 Base-Backbone interact. energy: -0.593 local terms energy: -398.001505 where: bonds (distance) C4'-P energy: -81.177 bonds (distance) P-C4' energy: -70.019 flat angles C4'-P-C4' energy: -93.985 flat angles P-C4'-P energy: -55.982 tors. eta vs tors. theta energy: -96.839 Dist. restrs. and SS energy: 44.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1213.224884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.224884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.285037 (E_RNA) where: Base-Base interactions energy: -879.891 where: short stacking energy: -366.615 Base-Backbone interact. energy: -0.141 local terms energy: -380.253111 where: bonds (distance) C4'-P energy: -70.097 bonds (distance) P-C4' energy: -78.798 flat angles C4'-P-C4' energy: -73.856 flat angles P-C4'-P energy: -55.694 tors. eta vs tors. theta energy: -101.808 Dist. restrs. and SS energy: 47.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1040.076664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.076664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.253137 (E_RNA) where: Base-Base interactions energy: -768.276 where: short stacking energy: -313.646 Base-Backbone interact. energy: -0.544 local terms energy: -315.433418 where: bonds (distance) C4'-P energy: -56.062 bonds (distance) P-C4' energy: -56.419 flat angles C4'-P-C4' energy: -69.973 flat angles P-C4'-P energy: -57.016 tors. eta vs tors. theta energy: -75.963 Dist. restrs. and SS energy: 44.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1532.816377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.816377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.093327 (E_RNA) where: Base-Base interactions energy: -1088.345 where: short stacking energy: -459.111 Base-Backbone interact. energy: -1.342 local terms energy: -489.406116 where: bonds (distance) C4'-P energy: -82.968 bonds (distance) P-C4' energy: -98.586 flat angles C4'-P-C4' energy: -105.227 flat angles P-C4'-P energy: -64.601 tors. eta vs tors. theta energy: -138.024 Dist. restrs. and SS energy: 46.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1491.792391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.792391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.317951 (E_RNA) where: Base-Base interactions energy: -1057.947 where: short stacking energy: -451.083 Base-Backbone interact. energy: -0.741 local terms energy: -479.629330 where: bonds (distance) C4'-P energy: -80.266 bonds (distance) P-C4' energy: -86.635 flat angles C4'-P-C4' energy: -105.812 flat angles P-C4'-P energy: -72.367 tors. eta vs tors. theta energy: -134.549 Dist. restrs. and SS energy: 46.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1419.701644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.701644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.677749 (E_RNA) where: Base-Base interactions energy: -1003.170 where: short stacking energy: -439.970 Base-Backbone interact. energy: -0.528 local terms energy: -465.980120 where: bonds (distance) C4'-P energy: -80.227 bonds (distance) P-C4' energy: -91.084 flat angles C4'-P-C4' energy: -94.110 flat angles P-C4'-P energy: -69.786 tors. eta vs tors. theta energy: -130.775 Dist. restrs. and SS energy: 49.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1393.903496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.903496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.631958 (E_RNA) where: Base-Base interactions energy: -988.166 where: short stacking energy: -428.635 Base-Backbone interact. energy: -1.984 local terms energy: -446.482124 where: bonds (distance) C4'-P energy: -71.440 bonds (distance) P-C4' energy: -82.284 flat angles C4'-P-C4' energy: -83.351 flat angles P-C4'-P energy: -74.638 tors. eta vs tors. theta energy: -134.769 Dist. restrs. and SS energy: 42.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1346.586733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.586733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.684308 (E_RNA) where: Base-Base interactions energy: -938.109 where: short stacking energy: -406.565 Base-Backbone interact. energy: -2.356 local terms energy: -451.218932 where: bonds (distance) C4'-P energy: -78.728 bonds (distance) P-C4' energy: -86.095 flat angles C4'-P-C4' energy: -100.950 flat angles P-C4'-P energy: -60.312 tors. eta vs tors. theta energy: -125.133 Dist. restrs. and SS energy: 45.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1310.561844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.561844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.649928 (E_RNA) where: Base-Base interactions energy: -939.625 where: short stacking energy: -394.679 Base-Backbone interact. energy: 2.626 local terms energy: -416.650435 where: bonds (distance) C4'-P energy: -54.609 bonds (distance) P-C4' energy: -85.135 flat angles C4'-P-C4' energy: -97.239 flat angles P-C4'-P energy: -60.506 tors. eta vs tors. theta energy: -119.162 Dist. restrs. and SS energy: 43.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1244.706866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.706866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.803497 (E_RNA) where: Base-Base interactions energy: -889.774 where: short stacking energy: -368.105 Base-Backbone interact. energy: 2.599 local terms energy: -412.628357 where: bonds (distance) C4'-P energy: -69.420 bonds (distance) P-C4' energy: -87.151 flat angles C4'-P-C4' energy: -89.534 flat angles P-C4'-P energy: -44.866 tors. eta vs tors. theta energy: -121.657 Dist. restrs. and SS energy: 55.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1263.608735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.608735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.555440 (E_RNA) where: Base-Base interactions energy: -916.411 where: short stacking energy: -380.388 Base-Backbone interact. energy: 2.789 local terms energy: -394.932900 where: bonds (distance) C4'-P energy: -64.075 bonds (distance) P-C4' energy: -73.495 flat angles C4'-P-C4' energy: -91.230 flat angles P-C4'-P energy: -52.887 tors. eta vs tors. theta energy: -113.246 Dist. restrs. and SS energy: 44.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1181.830008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.830008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.334619 (E_RNA) where: Base-Base interactions energy: -842.141 where: short stacking energy: -345.094 Base-Backbone interact. energy: 1.001 local terms energy: -384.194486 where: bonds (distance) C4'-P energy: -50.979 bonds (distance) P-C4' energy: -74.867 flat angles C4'-P-C4' energy: -85.410 flat angles P-C4'-P energy: -69.928 tors. eta vs tors. theta energy: -103.010 Dist. restrs. and SS energy: 43.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1121.323425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.323425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.685032 (E_RNA) where: Base-Base interactions energy: -800.880 where: short stacking energy: -316.997 Base-Backbone interact. energy: -0.222 local terms energy: -362.583320 where: bonds (distance) C4'-P energy: -79.372 bonds (distance) P-C4' energy: -66.762 flat angles C4'-P-C4' energy: -83.716 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -98.593 Dist. restrs. and SS energy: 42.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1523.790235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.790235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.905447 (E_RNA) where: Base-Base interactions energy: -1080.152 where: short stacking energy: -442.576 Base-Backbone interact. energy: -0.841 local terms energy: -485.912534 where: bonds (distance) C4'-P energy: -84.254 bonds (distance) P-C4' energy: -91.651 flat angles C4'-P-C4' energy: -104.004 flat angles P-C4'-P energy: -70.718 tors. eta vs tors. theta energy: -135.286 Dist. restrs. and SS energy: 43.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1508.413003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.413003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.972736 (E_RNA) where: Base-Base interactions energy: -1061.356 where: short stacking energy: -445.341 Base-Backbone interact. energy: -1.733 local terms energy: -491.883056 where: bonds (distance) C4'-P energy: -92.070 bonds (distance) P-C4' energy: -77.723 flat angles C4'-P-C4' energy: -106.541 flat angles P-C4'-P energy: -72.152 tors. eta vs tors. theta energy: -143.397 Dist. restrs. and SS energy: 46.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1427.919571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.919571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.264928 (E_RNA) where: Base-Base interactions energy: -996.864 where: short stacking energy: -420.247 Base-Backbone interact. energy: -2.164 local terms energy: -472.236857 where: bonds (distance) C4'-P energy: -87.573 bonds (distance) P-C4' energy: -88.929 flat angles C4'-P-C4' energy: -97.757 flat angles P-C4'-P energy: -66.231 tors. eta vs tors. theta energy: -131.747 Dist. restrs. and SS energy: 43.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1380.212056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.212056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.277800 (E_RNA) where: Base-Base interactions energy: -976.170 where: short stacking energy: -410.636 Base-Backbone interact. energy: 0.134 local terms energy: -455.241595 where: bonds (distance) C4'-P energy: -71.580 bonds (distance) P-C4' energy: -82.922 flat angles C4'-P-C4' energy: -102.355 flat angles P-C4'-P energy: -68.623 tors. eta vs tors. theta energy: -129.761 Dist. restrs. and SS energy: 51.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1358.131392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.131392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.184692 (E_RNA) where: Base-Base interactions energy: -964.339 where: short stacking energy: -404.631 Base-Backbone interact. energy: -0.491 local terms energy: -438.354081 where: bonds (distance) C4'-P energy: -83.834 bonds (distance) P-C4' energy: -73.240 flat angles C4'-P-C4' energy: -92.212 flat angles P-C4'-P energy: -65.404 tors. eta vs tors. theta energy: -123.664 Dist. restrs. and SS energy: 45.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1349.441117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.441117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.375612 (E_RNA) where: Base-Base interactions energy: -955.630 where: short stacking energy: -415.046 Base-Backbone interact. energy: -0.211 local terms energy: -437.534177 where: bonds (distance) C4'-P energy: -65.137 bonds (distance) P-C4' energy: -82.884 flat angles C4'-P-C4' energy: -97.260 flat angles P-C4'-P energy: -55.161 tors. eta vs tors. theta energy: -137.093 Dist. restrs. and SS energy: 43.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1257.344014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.344014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.217899 (E_RNA) where: Base-Base interactions energy: -891.059 where: short stacking energy: -381.625 Base-Backbone interact. energy: 0.025 local terms energy: -412.183899 where: bonds (distance) C4'-P energy: -77.288 bonds (distance) P-C4' energy: -73.955 flat angles C4'-P-C4' energy: -78.561 flat angles P-C4'-P energy: -61.507 tors. eta vs tors. theta energy: -120.873 Dist. restrs. and SS energy: 45.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1214.505849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.505849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.205740 (E_RNA) where: Base-Base interactions energy: -842.406 where: short stacking energy: -351.745 Base-Backbone interact. energy: 1.105 local terms energy: -414.905132 where: bonds (distance) C4'-P energy: -74.965 bonds (distance) P-C4' energy: -87.392 flat angles C4'-P-C4' energy: -90.278 flat angles P-C4'-P energy: -55.423 tors. eta vs tors. theta energy: -106.847 Dist. restrs. and SS energy: 41.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1232.740874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.740874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.714429 (E_RNA) where: Base-Base interactions energy: -885.067 where: short stacking energy: -371.709 Base-Backbone interact. energy: -0.900 local terms energy: -394.746656 where: bonds (distance) C4'-P energy: -68.810 bonds (distance) P-C4' energy: -61.983 flat angles C4'-P-C4' energy: -95.797 flat angles P-C4'-P energy: -56.323 tors. eta vs tors. theta energy: -111.835 Dist. restrs. and SS energy: 47.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1049.444716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.444716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.846505 (E_RNA) where: Base-Base interactions energy: -757.634 where: short stacking energy: -312.491 Base-Backbone interact. energy: 5.244 local terms energy: -347.456572 where: bonds (distance) C4'-P energy: -74.863 bonds (distance) P-C4' energy: -81.557 flat angles C4'-P-C4' energy: -74.108 flat angles P-C4'-P energy: -37.220 tors. eta vs tors. theta energy: -79.709 Dist. restrs. and SS energy: 50.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1537.802230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.802230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.848674 (E_RNA) where: Base-Base interactions energy: -1090.114 where: short stacking energy: -451.903 Base-Backbone interact. energy: -0.595 local terms energy: -492.139520 where: bonds (distance) C4'-P energy: -80.713 bonds (distance) P-C4' energy: -91.613 flat angles C4'-P-C4' energy: -105.158 flat angles P-C4'-P energy: -73.876 tors. eta vs tors. theta energy: -140.779 Dist. restrs. and SS energy: 45.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1492.603233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.603233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.105469 (E_RNA) where: Base-Base interactions energy: -1039.780 where: short stacking energy: -447.745 Base-Backbone interact. energy: -1.671 local terms energy: -494.654208 where: bonds (distance) C4'-P energy: -88.497 bonds (distance) P-C4' energy: -89.782 flat angles C4'-P-C4' energy: -101.671 flat angles P-C4'-P energy: -68.637 tors. eta vs tors. theta energy: -146.068 Dist. restrs. and SS energy: 43.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1426.815754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.815754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.182044 (E_RNA) where: Base-Base interactions energy: -988.879 where: short stacking energy: -414.776 Base-Backbone interact. energy: -0.114 local terms energy: -483.189269 where: bonds (distance) C4'-P energy: -79.008 bonds (distance) P-C4' energy: -103.155 flat angles C4'-P-C4' energy: -97.586 flat angles P-C4'-P energy: -76.997 tors. eta vs tors. theta energy: -126.444 Dist. restrs. and SS energy: 45.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1386.379030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.379030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.069534 (E_RNA) where: Base-Base interactions energy: -961.176 where: short stacking energy: -403.598 Base-Backbone interact. energy: -0.986 local terms energy: -465.906954 where: bonds (distance) C4'-P energy: -86.627 bonds (distance) P-C4' energy: -81.992 flat angles C4'-P-C4' energy: -101.467 flat angles P-C4'-P energy: -69.238 tors. eta vs tors. theta energy: -126.582 Dist. restrs. and SS energy: 41.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1351.142068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.142068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.728544 (E_RNA) where: Base-Base interactions energy: -944.609 where: short stacking energy: -395.126 Base-Backbone interact. energy: -1.766 local terms energy: -451.353942 where: bonds (distance) C4'-P energy: -82.565 bonds (distance) P-C4' energy: -88.936 flat angles C4'-P-C4' energy: -92.418 flat angles P-C4'-P energy: -64.317 tors. eta vs tors. theta energy: -123.117 Dist. restrs. and SS energy: 46.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1316.123194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.123194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.481129 (E_RNA) where: Base-Base interactions energy: -944.810 where: short stacking energy: -399.541 Base-Backbone interact. energy: -3.429 local terms energy: -418.242460 where: bonds (distance) C4'-P energy: -77.362 bonds (distance) P-C4' energy: -72.502 flat angles C4'-P-C4' energy: -87.308 flat angles P-C4'-P energy: -61.684 tors. eta vs tors. theta energy: -119.387 Dist. restrs. and SS energy: 50.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1292.475370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.475370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.574607 (E_RNA) where: Base-Base interactions energy: -917.193 where: short stacking energy: -381.979 Base-Backbone interact. energy: -1.006 local terms energy: -419.375266 where: bonds (distance) C4'-P energy: -68.404 bonds (distance) P-C4' energy: -78.106 flat angles C4'-P-C4' energy: -95.438 flat angles P-C4'-P energy: -60.225 tors. eta vs tors. theta energy: -117.202 Dist. restrs. and SS energy: 45.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1223.774339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.774339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.685007 (E_RNA) where: Base-Base interactions energy: -868.030 where: short stacking energy: -350.884 Base-Backbone interact. energy: 3.814 local terms energy: -398.469624 where: bonds (distance) C4'-P energy: -78.576 bonds (distance) P-C4' energy: -75.443 flat angles C4'-P-C4' energy: -84.025 flat angles P-C4'-P energy: -54.140 tors. eta vs tors. theta energy: -106.286 Dist. restrs. and SS energy: 38.911 (S_DIST_RNA) chem. 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: -1245.001997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.001997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.183176 (E_RNA) where: Base-Base interactions energy: -879.885 where: short stacking energy: -358.093 Base-Backbone interact. energy: -0.455 local terms energy: -408.843814 where: bonds (distance) C4'-P energy: -67.411 bonds (distance) P-C4' energy: -80.859 flat angles C4'-P-C4' energy: -80.413 flat angles P-C4'-P energy: -56.792 tors. eta vs tors. theta energy: -123.369 Dist. restrs. and SS energy: 44.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1078.502205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.502205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.937922 (E_RNA) where: Base-Base interactions energy: -766.686 where: short stacking energy: -315.503 Base-Backbone interact. energy: 0.535 local terms energy: -361.787156 where: bonds (distance) C4'-P energy: -74.345 bonds (distance) P-C4' energy: -59.737 flat angles C4'-P-C4' energy: -80.089 flat angles P-C4'-P energy: -47.676 tors. eta vs tors. theta energy: -99.940 Dist. restrs. and SS energy: 49.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1538.894950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.894950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.853326 (E_RNA) where: Base-Base interactions energy: -1089.356 where: short stacking energy: -446.192 Base-Backbone interact. energy: -0.853 local terms energy: -491.643796 where: bonds (distance) C4'-P energy: -91.904 bonds (distance) P-C4' energy: -97.217 flat angles C4'-P-C4' energy: -100.920 flat angles P-C4'-P energy: -69.547 tors. eta vs tors. theta energy: -132.057 Dist. restrs. and SS energy: 42.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1488.405561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.405561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.401264 (E_RNA) where: Base-Base interactions energy: -1048.583 where: short stacking energy: -450.490 Base-Backbone interact. energy: 1.240 local terms energy: -486.058691 where: bonds (distance) C4'-P energy: -77.954 bonds (distance) P-C4' energy: -91.377 flat angles C4'-P-C4' energy: -102.493 flat angles P-C4'-P energy: -69.464 tors. eta vs tors. theta energy: -144.770 Dist. restrs. and SS energy: 44.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1442.800345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.800345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.356283 (E_RNA) where: Base-Base interactions energy: -1010.406 where: short stacking energy: -426.329 Base-Backbone interact. energy: -0.839 local terms energy: -473.111308 where: bonds (distance) C4'-P energy: -74.319 bonds (distance) P-C4' energy: -92.673 flat angles C4'-P-C4' energy: -95.952 flat angles P-C4'-P energy: -72.865 tors. eta vs tors. theta energy: -137.303 Dist. restrs. and SS energy: 41.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1421.587667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.587667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.991513 (E_RNA) where: Base-Base interactions energy: -985.786 where: short stacking energy: -418.856 Base-Backbone interact. energy: -1.046 local terms energy: -478.160253 where: bonds (distance) C4'-P energy: -78.114 bonds (distance) P-C4' energy: -93.177 flat angles C4'-P-C4' energy: -93.615 flat angles P-C4'-P energy: -78.115 tors. eta vs tors. theta energy: -135.139 Dist. restrs. and SS energy: 43.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1361.920483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.920483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.376829 (E_RNA) where: Base-Base interactions energy: -957.312 where: short stacking energy: -424.432 Base-Backbone interact. energy: 2.001 local terms energy: -453.065563 where: bonds (distance) C4'-P energy: -71.701 bonds (distance) P-C4' energy: -91.267 flat angles C4'-P-C4' energy: -97.489 flat angles P-C4'-P energy: -70.440 tors. eta vs tors. theta energy: -122.168 Dist. restrs. and SS energy: 46.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1330.207408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.207408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.865663 (E_RNA) where: Base-Base interactions energy: -932.152 where: short stacking energy: -397.573 Base-Backbone interact. energy: -2.793 local terms energy: -445.920773 where: bonds (distance) C4'-P energy: -72.261 bonds (distance) P-C4' energy: -88.293 flat angles C4'-P-C4' energy: -98.280 flat angles P-C4'-P energy: -69.053 tors. eta vs tors. theta energy: -118.034 Dist. restrs. and SS energy: 50.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1288.232742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.232742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.121984 (E_RNA) where: Base-Base interactions energy: -886.072 where: short stacking energy: -370.563 Base-Backbone interact. energy: -0.265 local terms energy: -441.785222 where: bonds (distance) C4'-P energy: -82.941 bonds (distance) P-C4' energy: -86.888 flat angles C4'-P-C4' energy: -97.638 flat angles P-C4'-P energy: -57.923 tors. eta vs tors. theta energy: -116.396 Dist. restrs. and SS energy: 39.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1226.246752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.246752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.926153 (E_RNA) where: Base-Base interactions energy: -879.991 where: short stacking energy: -355.053 Base-Backbone interact. energy: -0.414 local terms energy: -396.520743 where: bonds (distance) C4'-P energy: -65.729 bonds (distance) P-C4' energy: -64.532 flat angles C4'-P-C4' energy: -95.611 flat angles P-C4'-P energy: -59.126 tors. eta vs tors. theta energy: -111.523 Dist. restrs. and SS energy: 50.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1192.228862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.228862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.092074 (E_RNA) where: Base-Base interactions energy: -847.561 where: short stacking energy: -345.218 Base-Backbone interact. energy: 0.117 local terms energy: -393.647709 where: bonds (distance) C4'-P energy: -77.298 bonds (distance) P-C4' energy: -61.358 flat angles C4'-P-C4' energy: -84.951 flat angles P-C4'-P energy: -62.137 tors. eta vs tors. theta energy: -107.904 Dist. restrs. and SS energy: 48.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1051.436869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.436869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.685757 (E_RNA) where: Base-Base interactions energy: -767.996 where: short stacking energy: -319.348 Base-Backbone interact. energy: 2.056 local terms energy: -326.745855 where: bonds (distance) C4'-P energy: -66.195 bonds (distance) P-C4' energy: -67.921 flat angles C4'-P-C4' energy: -62.326 flat angles P-C4'-P energy: -42.747 tors. eta vs tors. theta energy: -87.556 Dist. restrs. and SS energy: 41.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1551.907343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.907343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.167921 (E_RNA) where: Base-Base interactions energy: -1084.770 where: short stacking energy: -447.881 Base-Backbone interact. energy: -1.401 local terms energy: -507.996346 where: bonds (distance) C4'-P energy: -88.524 bonds (distance) P-C4' energy: -92.743 flat angles C4'-P-C4' energy: -112.174 flat angles P-C4'-P energy: -74.245 tors. eta vs tors. theta energy: -140.310 Dist. restrs. and SS energy: 42.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1486.687918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.687918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.907572 (E_RNA) where: Base-Base interactions energy: -1025.553 where: short stacking energy: -437.634 Base-Backbone interact. energy: -1.443 local terms energy: -506.912394 where: bonds (distance) C4'-P energy: -97.614 bonds (distance) P-C4' energy: -90.108 flat angles C4'-P-C4' energy: -113.254 flat angles P-C4'-P energy: -64.514 tors. eta vs tors. theta energy: -141.422 Dist. restrs. and SS energy: 47.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1450.260225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.260225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.284657 (E_RNA) where: Base-Base interactions energy: -1021.113 where: short stacking energy: -429.550 Base-Backbone interact. energy: -0.972 local terms energy: -477.199873 where: bonds (distance) C4'-P energy: -85.637 bonds (distance) P-C4' energy: -80.426 flat angles C4'-P-C4' energy: -99.123 flat angles P-C4'-P energy: -72.913 tors. eta vs tors. theta energy: -139.101 Dist. restrs. and SS energy: 49.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1400.984976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.984976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.679180 (E_RNA) where: Base-Base interactions energy: -982.294 where: short stacking energy: -420.485 Base-Backbone interact. energy: -4.236 local terms energy: -466.149237 where: bonds (distance) C4'-P energy: -76.743 bonds (distance) P-C4' energy: -94.039 flat angles C4'-P-C4' energy: -104.932 flat angles P-C4'-P energy: -58.944 tors. eta vs tors. theta energy: -131.491 Dist. restrs. and SS energy: 51.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1394.803218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.803218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.405260 (E_RNA) where: Base-Base interactions energy: -968.186 where: short stacking energy: -426.556 Base-Backbone interact. energy: -1.438 local terms energy: -471.780651 where: bonds (distance) C4'-P energy: -80.045 bonds (distance) P-C4' energy: -82.932 flat angles C4'-P-C4' energy: -100.151 flat angles P-C4'-P energy: -71.152 tors. eta vs tors. theta energy: -137.502 Dist. restrs. and SS energy: 46.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1313.640819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.640819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.700241 (E_RNA) where: Base-Base interactions energy: -927.052 where: short stacking energy: -403.029 Base-Backbone interact. energy: -1.928 local terms energy: -430.720673 where: bonds (distance) C4'-P energy: -85.416 bonds (distance) P-C4' energy: -84.319 flat angles C4'-P-C4' energy: -81.409 flat angles P-C4'-P energy: -53.507 tors. eta vs tors. theta energy: -126.070 Dist. restrs. and SS energy: 46.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1298.740192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.740192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.762029 (E_RNA) where: Base-Base interactions energy: -925.859 where: short stacking energy: -399.842 Base-Backbone interact. energy: -1.347 local terms energy: -411.555243 where: bonds (distance) C4'-P energy: -68.149 bonds (distance) P-C4' energy: -73.015 flat angles C4'-P-C4' energy: -86.592 flat angles P-C4'-P energy: -55.327 tors. eta vs tors. theta energy: -128.472 Dist. restrs. and SS energy: 40.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1234.024623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.024623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.813641 (E_RNA) where: Base-Base interactions energy: -894.645 where: short stacking energy: -360.823 Base-Backbone interact. energy: -1.049 local terms energy: -389.120530 where: bonds (distance) C4'-P energy: -72.860 bonds (distance) P-C4' energy: -65.597 flat angles C4'-P-C4' energy: -88.116 flat angles P-C4'-P energy: -50.428 tors. eta vs tors. theta energy: -112.120 Dist. restrs. and SS energy: 50.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1175.365997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.365997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.559273 (E_RNA) where: Base-Base interactions energy: -832.348 where: short stacking energy: -339.786 Base-Backbone interact. energy: 1.817 local terms energy: -394.028274 where: bonds (distance) C4'-P energy: -80.210 bonds (distance) P-C4' energy: -76.734 flat angles C4'-P-C4' energy: -78.705 flat angles P-C4'-P energy: -51.878 tors. eta vs tors. theta energy: -106.502 Dist. restrs. and SS energy: 49.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1053.810760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.810760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.546282 (E_RNA) where: Base-Base interactions energy: -767.329 where: short stacking energy: -318.609 Base-Backbone interact. energy: -0.888 local terms energy: -334.329234 where: bonds (distance) C4'-P energy: -57.254 bonds (distance) P-C4' energy: -77.687 flat angles C4'-P-C4' energy: -73.595 flat angles P-C4'-P energy: -49.182 tors. eta vs tors. theta energy: -76.611 Dist. restrs. and SS energy: 48.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1546.112911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.112911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.771253 (E_RNA) where: Base-Base interactions energy: -1092.347 where: short stacking energy: -452.307 Base-Backbone interact. energy: -4.865 local terms energy: -495.559668 where: bonds (distance) C4'-P energy: -91.429 bonds (distance) P-C4' energy: -94.318 flat angles C4'-P-C4' energy: -102.011 flat angles P-C4'-P energy: -72.897 tors. eta vs tors. theta energy: -134.905 Dist. restrs. and SS energy: 46.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1494.666715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.666715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.917009 (E_RNA) where: Base-Base interactions energy: -1048.135 where: short stacking energy: -455.132 Base-Backbone interact. energy: -1.202 local terms energy: -490.579070 where: bonds (distance) C4'-P energy: -87.524 bonds (distance) P-C4' energy: -98.008 flat angles C4'-P-C4' energy: -94.983 flat angles P-C4'-P energy: -70.642 tors. eta vs tors. theta energy: -139.423 Dist. restrs. and SS energy: 45.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1432.798284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.798284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.492353 (E_RNA) where: Base-Base interactions energy: -1016.423 where: short stacking energy: -438.519 Base-Backbone interact. energy: -3.039 local terms energy: -460.030521 where: bonds (distance) C4'-P energy: -82.346 bonds (distance) P-C4' energy: -82.344 flat angles C4'-P-C4' energy: -92.298 flat angles P-C4'-P energy: -68.868 tors. eta vs tors. theta energy: -134.174 Dist. restrs. and SS energy: 46.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1418.424414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.424414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.583898 (E_RNA) where: Base-Base interactions energy: -1001.298 where: short stacking energy: -430.669 Base-Backbone interact. energy: -3.336 local terms energy: -456.949557 where: bonds (distance) C4'-P energy: -86.886 bonds (distance) P-C4' energy: -77.169 flat angles C4'-P-C4' energy: -100.728 flat angles P-C4'-P energy: -63.513 tors. eta vs tors. theta energy: -128.654 Dist. restrs. and SS energy: 43.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1398.721341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.721341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.484530 (E_RNA) where: Base-Base interactions energy: -985.416 where: short stacking energy: -422.151 Base-Backbone interact. energy: -0.372 local terms energy: -461.696839 where: bonds (distance) C4'-P energy: -76.103 bonds (distance) P-C4' energy: -80.057 flat angles C4'-P-C4' energy: -102.858 flat angles P-C4'-P energy: -67.364 tors. eta vs tors. theta energy: -135.314 Dist. restrs. and SS energy: 48.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1324.044371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.044371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.577488 (E_RNA) where: Base-Base interactions energy: -954.325 where: short stacking energy: -401.869 Base-Backbone interact. energy: -1.196 local terms energy: -413.056427 where: bonds (distance) C4'-P energy: -77.846 bonds (distance) P-C4' energy: -68.974 flat angles C4'-P-C4' energy: -92.245 flat angles P-C4'-P energy: -58.090 tors. eta vs tors. theta energy: -115.901 Dist. restrs. and SS energy: 44.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1302.371746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.371746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.408768 (E_RNA) where: Base-Base interactions energy: -939.044 where: short stacking energy: -394.157 Base-Backbone interact. energy: -1.359 local terms energy: -401.005709 where: bonds (distance) C4'-P energy: -79.704 bonds (distance) P-C4' energy: -73.280 flat angles C4'-P-C4' energy: -79.553 flat angles P-C4'-P energy: -42.428 tors. eta vs tors. theta energy: -126.041 Dist. restrs. and SS energy: 39.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1194.159164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.159164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.040877 (E_RNA) where: Base-Base interactions energy: -839.292 where: short stacking energy: -355.199 Base-Backbone interact. energy: -0.180 local terms energy: -402.568879 where: bonds (distance) C4'-P energy: -79.652 bonds (distance) P-C4' energy: -70.977 flat angles C4'-P-C4' energy: -94.558 flat angles P-C4'-P energy: -52.861 tors. eta vs tors. theta energy: -104.521 Dist. restrs. and SS energy: 47.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1162.806682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.806682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.841635 (E_RNA) where: Base-Base interactions energy: -821.064 where: short stacking energy: -342.113 Base-Backbone interact. energy: -2.362 local terms energy: -389.415370 where: bonds (distance) C4'-P energy: -69.810 bonds (distance) P-C4' energy: -87.113 flat angles C4'-P-C4' energy: -77.408 flat angles P-C4'-P energy: -53.278 tors. eta vs tors. theta energy: -101.807 Dist. restrs. and SS energy: 50.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1023.427142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.427142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.273715 (E_RNA) where: Base-Base interactions energy: -716.056 where: short stacking energy: -302.315 Base-Backbone interact. energy: 0.937 local terms energy: -352.154293 where: bonds (distance) C4'-P energy: -83.134 bonds (distance) P-C4' energy: -59.451 flat angles C4'-P-C4' energy: -82.343 flat angles P-C4'-P energy: -52.280 tors. eta vs tors. theta energy: -74.947 Dist. restrs. and SS energy: 43.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1562.767407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.767407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.272846 (E_RNA) where: Base-Base interactions energy: -1116.360 where: short stacking energy: -478.715 Base-Backbone interact. energy: -6.627 local terms energy: -488.285875 where: bonds (distance) C4'-P energy: -94.380 bonds (distance) P-C4' energy: -88.287 flat angles C4'-P-C4' energy: -94.849 flat angles P-C4'-P energy: -70.449 tors. eta vs tors. theta energy: -140.321 Dist. restrs. and SS energy: 48.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1488.060872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.060872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.574486 (E_RNA) where: Base-Base interactions energy: -1037.332 where: short stacking energy: -434.434 Base-Backbone interact. energy: 0.601 local terms energy: -497.843033 where: bonds (distance) C4'-P energy: -102.450 bonds (distance) P-C4' energy: -87.179 flat angles C4'-P-C4' energy: -98.169 flat angles P-C4'-P energy: -73.903 tors. eta vs tors. theta energy: -136.143 Dist. restrs. and SS energy: 46.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1419.130633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.130633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.174705 (E_RNA) where: Base-Base interactions energy: -1008.778 where: short stacking energy: -434.315 Base-Backbone interact. energy: 0.340 local terms energy: -455.736163 where: bonds (distance) C4'-P energy: -72.465 bonds (distance) P-C4' energy: -89.602 flat angles C4'-P-C4' energy: -102.524 flat angles P-C4'-P energy: -63.810 tors. eta vs tors. theta energy: -127.335 Dist. restrs. and SS energy: 45.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1409.598876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.598876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.961884 (E_RNA) where: Base-Base interactions energy: -994.576 where: short stacking energy: -434.893 Base-Backbone interact. energy: -4.242 local terms energy: -452.144049 where: bonds (distance) C4'-P energy: -81.310 bonds (distance) P-C4' energy: -88.562 flat angles C4'-P-C4' energy: -94.519 flat angles P-C4'-P energy: -55.610 tors. eta vs tors. theta energy: -132.143 Dist. restrs. and SS energy: 41.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1410.520329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.520329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.628798 (E_RNA) where: Base-Base interactions energy: -969.022 where: short stacking energy: -436.981 Base-Backbone interact. energy: -2.922 local terms energy: -482.685094 where: bonds (distance) C4'-P energy: -80.842 bonds (distance) P-C4' energy: -83.758 flat angles C4'-P-C4' energy: -106.516 flat angles P-C4'-P energy: -74.649 tors. eta vs tors. theta energy: -136.920 Dist. restrs. and SS energy: 44.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1296.350581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.350581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.335823 (E_RNA) where: Base-Base interactions energy: -910.667 where: short stacking energy: -378.009 Base-Backbone interact. energy: -0.022 local terms energy: -432.646328 where: bonds (distance) C4'-P energy: -78.966 bonds (distance) P-C4' energy: -81.210 flat angles C4'-P-C4' energy: -93.204 flat angles P-C4'-P energy: -65.995 tors. eta vs tors. theta energy: -113.272 Dist. restrs. and SS energy: 46.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1317.460649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.460649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.172153 (E_RNA) where: Base-Base interactions energy: -939.681 where: short stacking energy: -412.032 Base-Backbone interact. energy: -2.694 local terms energy: -417.797086 where: bonds (distance) C4'-P energy: -74.358 bonds (distance) P-C4' energy: -81.189 flat angles C4'-P-C4' energy: -80.933 flat angles P-C4'-P energy: -59.832 tors. eta vs tors. theta energy: -121.486 Dist. restrs. and SS energy: 42.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1221.412722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.412722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.870459 (E_RNA) where: Base-Base interactions energy: -893.123 where: short stacking energy: -366.628 Base-Backbone interact. energy: -0.236 local terms energy: -374.511586 where: bonds (distance) C4'-P energy: -62.421 bonds (distance) P-C4' energy: -68.221 flat angles C4'-P-C4' energy: -80.969 flat angles P-C4'-P energy: -55.167 tors. eta vs tors. theta energy: -107.734 Dist. restrs. and SS energy: 46.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1165.529243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.529243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.856136 (E_RNA) where: Base-Base interactions energy: -821.671 where: short stacking energy: -342.337 Base-Backbone interact. energy: -0.994 local terms energy: -385.191170 where: bonds (distance) C4'-P energy: -76.689 bonds (distance) P-C4' energy: -68.351 flat angles C4'-P-C4' energy: -84.411 flat angles P-C4'-P energy: -45.738 tors. eta vs tors. theta energy: -110.002 Dist. restrs. and SS energy: 42.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1063.581652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.581652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.551415 (E_RNA) where: Base-Base interactions energy: -746.287 where: short stacking energy: -294.022 Base-Backbone interact. energy: -1.399 local terms energy: -362.866203 where: bonds (distance) C4'-P energy: -72.356 bonds (distance) P-C4' energy: -84.297 flat angles C4'-P-C4' energy: -69.635 flat angles P-C4'-P energy: -53.687 tors. eta vs tors. theta energy: -82.890 Dist. restrs. and SS energy: 46.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1527.719705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.719705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.480739 (E_RNA) where: Base-Base interactions energy: -1086.003 where: short stacking energy: -442.661 Base-Backbone interact. energy: -3.887 local terms energy: -484.589827 where: bonds (distance) C4'-P energy: -88.498 bonds (distance) P-C4' energy: -88.378 flat angles C4'-P-C4' energy: -99.639 flat angles P-C4'-P energy: -72.724 tors. eta vs tors. theta energy: -135.351 Dist. restrs. and SS energy: 46.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1466.146315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.146315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.975151 (E_RNA) where: Base-Base interactions energy: -1026.898 where: short stacking energy: -433.308 Base-Backbone interact. energy: -1.119 local terms energy: -483.958044 where: bonds (distance) C4'-P energy: -86.006 bonds (distance) P-C4' energy: -84.741 flat angles C4'-P-C4' energy: -103.211 flat angles P-C4'-P energy: -73.068 tors. eta vs tors. theta energy: -136.932 Dist. restrs. and SS energy: 45.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1436.666847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.666847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.348648 (E_RNA) where: Base-Base interactions energy: -988.589 where: short stacking energy: -423.921 Base-Backbone interact. energy: -3.927 local terms energy: -489.832437 where: bonds (distance) C4'-P energy: -100.286 bonds (distance) P-C4' energy: -86.397 flat angles C4'-P-C4' energy: -105.567 flat angles P-C4'-P energy: -59.738 tors. eta vs tors. theta energy: -137.844 Dist. restrs. and SS energy: 45.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1392.673466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.673466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.782230 (E_RNA) where: Base-Base interactions energy: -970.802 where: short stacking energy: -431.427 Base-Backbone interact. energy: -1.401 local terms energy: -465.579719 where: bonds (distance) C4'-P energy: -86.663 bonds (distance) P-C4' energy: -95.154 flat angles C4'-P-C4' energy: -88.192 flat angles P-C4'-P energy: -66.519 tors. eta vs tors. theta energy: -129.052 Dist. restrs. and SS energy: 45.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1369.209461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.209461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.114410 (E_RNA) where: Base-Base interactions energy: -950.032 where: short stacking energy: -390.976 Base-Backbone interact. energy: -0.433 local terms energy: -464.648653 where: bonds (distance) C4'-P energy: -81.976 bonds (distance) P-C4' energy: -91.036 flat angles C4'-P-C4' energy: -97.356 flat angles P-C4'-P energy: -67.857 tors. eta vs tors. theta energy: -126.423 Dist. restrs. and SS energy: 45.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1318.257138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.257138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.057826 (E_RNA) where: Base-Base interactions energy: -916.132 where: short stacking energy: -366.337 Base-Backbone interact. energy: -1.894 local terms energy: -449.031539 where: bonds (distance) C4'-P energy: -76.210 bonds (distance) P-C4' energy: -83.550 flat angles C4'-P-C4' energy: -94.173 flat angles P-C4'-P energy: -65.829 tors. eta vs tors. theta energy: -129.269 Dist. restrs. and SS energy: 48.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1260.326329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.326329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.313467 (E_RNA) where: Base-Base interactions energy: -920.554 where: short stacking energy: -384.552 Base-Backbone interact. energy: -0.164 local terms energy: -378.595012 where: bonds (distance) C4'-P energy: -68.208 bonds (distance) P-C4' energy: -64.610 flat angles C4'-P-C4' energy: -76.172 flat angles P-C4'-P energy: -53.123 tors. eta vs tors. theta energy: -116.481 Dist. restrs. and SS energy: 38.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1268.846294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.846294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.921295 (E_RNA) where: Base-Base interactions energy: -907.950 where: short stacking energy: -383.684 Base-Backbone interact. energy: -1.554 local terms energy: -403.417600 where: bonds (distance) C4'-P energy: -82.055 bonds (distance) P-C4' energy: -73.485 flat angles C4'-P-C4' energy: -83.015 flat angles P-C4'-P energy: -51.189 tors. eta vs tors. theta energy: -113.674 Dist. restrs. and SS energy: 44.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1126.086645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.086645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.835292 (E_RNA) where: Base-Base interactions energy: -787.005 where: short stacking energy: -332.966 Base-Backbone interact. energy: 1.112 local terms energy: -381.941978 where: bonds (distance) C4'-P energy: -74.406 bonds (distance) P-C4' energy: -81.868 flat angles C4'-P-C4' energy: -78.659 flat angles P-C4'-P energy: -55.006 tors. eta vs tors. theta energy: -92.003 Dist. restrs. and SS energy: 41.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1068.614692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.614692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.242891 (E_RNA) where: Base-Base interactions energy: -755.000 where: short stacking energy: -292.434 Base-Backbone interact. energy: -2.524 local terms energy: -355.719255 where: bonds (distance) C4'-P energy: -59.187 bonds (distance) P-C4' energy: -86.313 flat angles C4'-P-C4' energy: -75.050 flat angles P-C4'-P energy: -53.387 tors. eta vs tors. theta energy: -81.782 Dist. restrs. and SS energy: 44.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1550.887813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.887813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.007300 (E_RNA) where: Base-Base interactions energy: -1098.070 where: short stacking energy: -450.149 Base-Backbone interact. energy: -2.912 local terms energy: -493.025056 where: bonds (distance) C4'-P energy: -98.567 bonds (distance) P-C4' energy: -89.004 flat angles C4'-P-C4' energy: -100.152 flat angles P-C4'-P energy: -69.321 tors. eta vs tors. theta energy: -135.981 Dist. restrs. and SS energy: 43.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1498.714381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.714381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.900919 (E_RNA) where: Base-Base interactions energy: -1042.845 where: short stacking energy: -429.305 Base-Backbone interact. energy: -0.364 local terms energy: -505.692546 where: bonds (distance) C4'-P energy: -98.353 bonds (distance) P-C4' energy: -86.809 flat angles C4'-P-C4' energy: -101.849 flat angles P-C4'-P energy: -76.879 tors. eta vs tors. theta energy: -141.803 Dist. restrs. and SS energy: 50.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1445.541846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.541846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.995633 (E_RNA) where: Base-Base interactions energy: -1014.340 where: short stacking energy: -447.634 Base-Backbone interact. energy: -0.476 local terms energy: -474.179739 where: bonds (distance) C4'-P energy: -78.894 bonds (distance) P-C4' energy: -87.899 flat angles C4'-P-C4' energy: -93.767 flat angles P-C4'-P energy: -72.877 tors. eta vs tors. theta energy: -140.743 Dist. restrs. and SS energy: 43.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1391.451041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.451041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.226741 (E_RNA) where: Base-Base interactions energy: -983.875 where: short stacking energy: -424.155 Base-Backbone interact. energy: 2.040 local terms energy: -453.391665 where: bonds (distance) C4'-P energy: -85.542 bonds (distance) P-C4' energy: -78.621 flat angles C4'-P-C4' energy: -92.967 flat angles P-C4'-P energy: -66.465 tors. eta vs tors. theta energy: -129.796 Dist. restrs. and SS energy: 43.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1347.768396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.768396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.220136 (E_RNA) where: Base-Base interactions energy: -936.277 where: short stacking energy: -391.672 Base-Backbone interact. energy: -2.127 local terms energy: -448.816132 where: bonds (distance) C4'-P energy: -65.605 bonds (distance) P-C4' energy: -86.089 flat angles C4'-P-C4' energy: -90.047 flat angles P-C4'-P energy: -74.978 tors. eta vs tors. theta energy: -132.097 Dist. restrs. and SS energy: 39.452 (S_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: 365 Temperature: 1.150000 Total energy: -1301.098724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.098724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.199123 (E_RNA) where: Base-Base interactions energy: -926.550 where: short stacking energy: -385.537 Base-Backbone interact. energy: -0.783 local terms energy: -421.866876 where: bonds (distance) C4'-P energy: -85.482 bonds (distance) P-C4' energy: -78.354 flat angles C4'-P-C4' energy: -82.526 flat angles P-C4'-P energy: -51.299 tors. eta vs tors. theta energy: -124.206 Dist. restrs. and SS energy: 48.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1274.947949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.947949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.560711 (E_RNA) where: Base-Base interactions energy: -899.737 where: short stacking energy: -372.579 Base-Backbone interact. energy: -1.620 local terms energy: -419.203985 where: bonds (distance) C4'-P energy: -75.053 bonds (distance) P-C4' energy: -86.217 flat angles C4'-P-C4' energy: -86.089 flat angles P-C4'-P energy: -56.192 tors. eta vs tors. theta energy: -115.653 Dist. restrs. and SS energy: 45.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1253.642976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.642976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.137973 (E_RNA) where: Base-Base interactions energy: -904.976 where: short stacking energy: -376.642 Base-Backbone interact. energy: -1.965 local terms energy: -389.197016 where: bonds (distance) C4'-P energy: -61.358 bonds (distance) P-C4' energy: -85.006 flat angles C4'-P-C4' energy: -90.436 flat angles P-C4'-P energy: -48.042 tors. eta vs tors. theta energy: -104.355 Dist. restrs. and SS energy: 42.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1167.690595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.690595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.908179 (E_RNA) where: Base-Base interactions energy: -833.772 where: short stacking energy: -343.541 Base-Backbone interact. energy: -2.740 local terms energy: -374.396028 where: bonds (distance) C4'-P energy: -73.033 bonds (distance) P-C4' energy: -73.250 flat angles C4'-P-C4' energy: -86.921 flat angles P-C4'-P energy: -50.823 tors. eta vs tors. theta energy: -90.370 Dist. restrs. and SS energy: 43.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -990.902487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.902487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.074538 (E_RNA) where: Base-Base interactions energy: -714.474 where: short stacking energy: -287.709 Base-Backbone interact. energy: 2.449 local terms energy: -321.049807 where: bonds (distance) C4'-P energy: -55.818 bonds (distance) P-C4' energy: -73.994 flat angles C4'-P-C4' energy: -69.283 flat angles P-C4'-P energy: -45.613 tors. eta vs tors. theta energy: -76.342 Dist. restrs. and SS energy: 42.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1545.120133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.120133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.863887 (E_RNA) where: Base-Base interactions energy: -1107.976 where: short stacking energy: -457.516 Base-Backbone interact. energy: -3.895 local terms energy: -479.992345 where: bonds (distance) C4'-P energy: -84.347 bonds (distance) P-C4' energy: -92.271 flat angles C4'-P-C4' energy: -99.171 flat angles P-C4'-P energy: -69.597 tors. eta vs tors. theta energy: -134.606 Dist. restrs. and SS energy: 46.744 (S_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: 366 Temperature: 0.950000 Total energy: -1468.421863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.421863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.617537 (E_RNA) where: Base-Base interactions energy: -1026.774 where: short stacking energy: -452.804 Base-Backbone interact. energy: -0.832 local terms energy: -484.012194 where: bonds (distance) C4'-P energy: -98.045 bonds (distance) P-C4' energy: -84.055 flat angles C4'-P-C4' energy: -103.071 flat angles P-C4'-P energy: -65.521 tors. eta vs tors. theta energy: -133.319 Dist. restrs. and SS energy: 43.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1460.794530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.794530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.002159 (E_RNA) where: Base-Base interactions energy: -1017.922 where: short stacking energy: -441.659 Base-Backbone interact. energy: -1.464 local terms energy: -485.616648 where: bonds (distance) C4'-P energy: -85.988 bonds (distance) P-C4' energy: -93.715 flat angles C4'-P-C4' energy: -89.912 flat angles P-C4'-P energy: -74.937 tors. eta vs tors. theta energy: -141.064 Dist. restrs. and SS energy: 44.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1367.748373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.748373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.475817 (E_RNA) where: Base-Base interactions energy: -970.821 where: short stacking energy: -395.942 Base-Backbone interact. energy: 1.364 local terms energy: -448.018712 where: bonds (distance) C4'-P energy: -88.628 bonds (distance) P-C4' energy: -93.443 flat angles C4'-P-C4' energy: -91.180 flat angles P-C4'-P energy: -55.242 tors. eta vs tors. theta energy: -119.526 Dist. restrs. and SS energy: 49.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1381.365004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.365004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.412783 (E_RNA) where: Base-Base interactions energy: -953.255 where: short stacking energy: -411.690 Base-Backbone interact. energy: -2.882 local terms energy: -469.275387 where: bonds (distance) C4'-P energy: -85.568 bonds (distance) P-C4' energy: -84.153 flat angles C4'-P-C4' energy: -84.603 flat angles P-C4'-P energy: -76.940 tors. eta vs tors. theta energy: -138.011 Dist. restrs. and SS energy: 44.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1311.286303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.286303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.961038 (E_RNA) where: Base-Base interactions energy: -927.138 where: short stacking energy: -392.245 Base-Backbone interact. energy: -0.162 local terms energy: -427.660764 where: bonds (distance) C4'-P energy: -70.757 bonds (distance) P-C4' energy: -79.392 flat angles C4'-P-C4' energy: -97.377 flat angles P-C4'-P energy: -61.150 tors. eta vs tors. theta energy: -118.984 Dist. restrs. and SS energy: 43.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1243.524151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.524151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.575202 (E_RNA) where: Base-Base interactions energy: -893.053 where: short stacking energy: -354.835 Base-Backbone interact. energy: -0.025 local terms energy: -395.497583 where: bonds (distance) C4'-P energy: -73.252 bonds (distance) P-C4' energy: -70.945 flat angles C4'-P-C4' energy: -81.387 flat angles P-C4'-P energy: -63.576 tors. eta vs tors. theta energy: -106.338 Dist. restrs. and SS energy: 45.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1246.650723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.650723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.485075 (E_RNA) where: Base-Base interactions energy: -900.658 where: short stacking energy: -363.575 Base-Backbone interact. energy: -3.692 local terms energy: -388.134999 where: bonds (distance) C4'-P energy: -61.420 bonds (distance) P-C4' energy: -54.959 flat angles C4'-P-C4' energy: -92.557 flat angles P-C4'-P energy: -71.558 tors. eta vs tors. theta energy: -107.641 Dist. restrs. and SS energy: 45.834 (S_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: 366 Temperature: 1.300000 Total energy: -1111.017285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.017285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.168228 (E_RNA) where: Base-Base interactions energy: -787.746 where: short stacking energy: -347.852 Base-Backbone interact. energy: 1.142 local terms energy: -371.563900 where: bonds (distance) C4'-P energy: -74.885 bonds (distance) P-C4' energy: -88.411 flat angles C4'-P-C4' energy: -76.943 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -102.379 Dist. restrs. and SS energy: 47.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1005.679250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.679250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.999915 (E_RNA) where: Base-Base interactions energy: -711.280 where: short stacking energy: -294.409 Base-Backbone interact. energy: 0.961 local terms energy: -344.680153 where: bonds (distance) C4'-P energy: -63.464 bonds (distance) P-C4' energy: -71.254 flat angles C4'-P-C4' energy: -75.456 flat angles P-C4'-P energy: -54.896 tors. eta vs tors. theta energy: -79.610 Dist. restrs. and SS energy: 49.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1528.201989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.201989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.277678 (E_RNA) where: Base-Base interactions energy: -1081.096 where: short stacking energy: -465.819 Base-Backbone interact. energy: -1.325 local terms energy: -489.855995 where: bonds (distance) C4'-P energy: -90.406 bonds (distance) P-C4' energy: -84.651 flat angles C4'-P-C4' energy: -105.362 flat angles P-C4'-P energy: -74.405 tors. eta vs tors. theta energy: -135.032 Dist. restrs. and SS energy: 44.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1469.271261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.271261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.005301 (E_RNA) where: Base-Base interactions energy: -1025.810 where: short stacking energy: -463.703 Base-Backbone interact. energy: 1.712 local terms energy: -490.907354 where: bonds (distance) C4'-P energy: -83.861 bonds (distance) P-C4' energy: -91.424 flat angles C4'-P-C4' energy: -103.053 flat angles P-C4'-P energy: -73.317 tors. eta vs tors. theta energy: -139.252 Dist. restrs. and SS energy: 45.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1434.914604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.914604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.537677 (E_RNA) where: Base-Base interactions energy: -989.801 where: short stacking energy: -418.295 Base-Backbone interact. energy: -1.338 local terms energy: -487.399150 where: bonds (distance) C4'-P energy: -85.918 bonds (distance) P-C4' energy: -92.597 flat angles C4'-P-C4' energy: -96.523 flat angles P-C4'-P energy: -81.833 tors. eta vs tors. theta energy: -130.528 Dist. restrs. and SS energy: 43.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1359.253238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.253238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.620985 (E_RNA) where: Base-Base interactions energy: -948.199 where: short stacking energy: -396.615 Base-Backbone interact. energy: -1.299 local terms energy: -461.123662 where: bonds (distance) C4'-P energy: -87.049 bonds (distance) P-C4' energy: -95.583 flat angles C4'-P-C4' energy: -92.552 flat angles P-C4'-P energy: -61.333 tors. eta vs tors. theta energy: -124.606 Dist. restrs. and SS energy: 51.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1373.864961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.864961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.499717 (E_RNA) where: Base-Base interactions energy: -952.035 where: short stacking energy: -400.072 Base-Backbone interact. energy: -1.787 local terms energy: -468.677824 where: bonds (distance) C4'-P energy: -86.776 bonds (distance) P-C4' energy: -84.430 flat angles C4'-P-C4' energy: -110.020 flat angles P-C4'-P energy: -58.597 tors. eta vs tors. theta energy: -128.855 Dist. restrs. and SS energy: 48.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1327.318527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.318527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.696303 (E_RNA) where: Base-Base interactions energy: -926.938 where: short stacking energy: -393.070 Base-Backbone interact. energy: -1.407 local terms energy: -442.351922 where: bonds (distance) C4'-P energy: -79.844 bonds (distance) P-C4' energy: -84.947 flat angles C4'-P-C4' energy: -95.014 flat angles P-C4'-P energy: -61.520 tors. eta vs tors. theta energy: -121.026 Dist. restrs. and SS energy: 43.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1302.823381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.823381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.298297 (E_RNA) where: Base-Base interactions energy: -924.177 where: short stacking energy: -390.058 Base-Backbone interact. energy: -0.402 local terms energy: -425.719208 where: bonds (distance) C4'-P energy: -67.225 bonds (distance) P-C4' energy: -73.898 flat angles C4'-P-C4' energy: -93.226 flat angles P-C4'-P energy: -66.888 tors. eta vs tors. theta energy: -124.482 Dist. restrs. and SS energy: 47.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1242.920719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.920719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.382177 (E_RNA) where: Base-Base interactions energy: -883.958 where: short stacking energy: -369.040 Base-Backbone interact. energy: -0.705 local terms energy: -407.719022 where: bonds (distance) C4'-P energy: -72.266 bonds (distance) P-C4' energy: -74.162 flat angles C4'-P-C4' energy: -83.495 flat angles P-C4'-P energy: -65.747 tors. eta vs tors. theta energy: -112.050 Dist. restrs. and SS energy: 49.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1167.064389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.064389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.846066 (E_RNA) where: Base-Base interactions energy: -844.775 where: short stacking energy: -354.719 Base-Backbone interact. energy: -1.776 local terms energy: -368.295566 where: bonds (distance) C4'-P energy: -73.576 bonds (distance) P-C4' energy: -66.888 flat angles C4'-P-C4' energy: -81.535 flat angles P-C4'-P energy: -47.025 tors. eta vs tors. theta energy: -99.272 Dist. restrs. and SS energy: 47.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -969.987792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.987792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.260263 (E_RNA) where: Base-Base interactions energy: -679.714 where: short stacking energy: -298.744 Base-Backbone interact. energy: -3.963 local terms energy: -336.583107 where: bonds (distance) C4'-P energy: -65.559 bonds (distance) P-C4' energy: -74.372 flat angles C4'-P-C4' energy: -69.447 flat angles P-C4'-P energy: -47.054 tors. eta vs tors. theta energy: -80.151 Dist. restrs. and SS energy: 50.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1540.445737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.445737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.249336 (E_RNA) where: Base-Base interactions energy: -1090.426 where: short stacking energy: -453.788 Base-Backbone interact. energy: -1.809 local terms energy: -495.014746 where: bonds (distance) C4'-P energy: -88.624 bonds (distance) P-C4' energy: -93.667 flat angles C4'-P-C4' energy: -108.895 flat angles P-C4'-P energy: -67.913 tors. eta vs tors. theta energy: -135.916 Dist. restrs. and SS energy: 46.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1469.108606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.108606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.770288 (E_RNA) where: Base-Base interactions energy: -1016.730 where: short stacking energy: -422.185 Base-Backbone interact. energy: -1.411 local terms energy: -494.629147 where: bonds (distance) C4'-P energy: -93.938 bonds (distance) P-C4' energy: -97.983 flat angles C4'-P-C4' energy: -100.104 flat angles P-C4'-P energy: -73.147 tors. eta vs tors. theta energy: -129.457 Dist. restrs. and SS energy: 43.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1433.759003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.759003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.808343 (E_RNA) where: Base-Base interactions energy: -1015.398 where: short stacking energy: -431.964 Base-Backbone interact. energy: 0.275 local terms energy: -464.686063 where: bonds (distance) C4'-P energy: -86.325 bonds (distance) P-C4' energy: -82.460 flat angles C4'-P-C4' energy: -96.801 flat angles P-C4'-P energy: -65.502 tors. eta vs tors. theta energy: -133.598 Dist. restrs. and SS energy: 46.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1351.302906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.302906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.623812 (E_RNA) where: Base-Base interactions energy: -941.646 where: short stacking energy: -416.284 Base-Backbone interact. energy: -2.318 local terms energy: -452.659628 where: bonds (distance) C4'-P energy: -83.220 bonds (distance) P-C4' energy: -92.368 flat angles C4'-P-C4' energy: -96.839 flat angles P-C4'-P energy: -60.633 tors. eta vs tors. theta energy: -119.600 Dist. restrs. and SS energy: 45.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1349.223398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.223398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.009735 (E_RNA) where: Base-Base interactions energy: -953.014 where: short stacking energy: -402.729 Base-Backbone interact. energy: -1.896 local terms energy: -437.100047 where: bonds (distance) C4'-P energy: -85.613 bonds (distance) P-C4' energy: -66.585 flat angles C4'-P-C4' energy: -98.212 flat angles P-C4'-P energy: -63.625 tors. eta vs tors. theta energy: -123.063 Dist. restrs. and SS energy: 42.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1307.055592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.055592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.243077 (E_RNA) where: Base-Base interactions energy: -932.475 where: short stacking energy: -391.433 Base-Backbone interact. energy: -2.127 local terms energy: -420.641545 where: bonds (distance) C4'-P energy: -87.065 bonds (distance) P-C4' energy: -72.375 flat angles C4'-P-C4' energy: -88.748 flat angles P-C4'-P energy: -56.791 tors. eta vs tors. theta energy: -115.663 Dist. restrs. and SS energy: 48.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1278.088971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.088971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.513917 (E_RNA) where: Base-Base interactions energy: -916.106 where: short stacking energy: -380.257 Base-Backbone interact. energy: -1.628 local terms energy: -405.779567 where: bonds (distance) C4'-P energy: -72.119 bonds (distance) P-C4' energy: -67.992 flat angles C4'-P-C4' energy: -88.828 flat angles P-C4'-P energy: -64.228 tors. eta vs tors. theta energy: -112.613 Dist. restrs. and SS energy: 45.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1235.833867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.833867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.135438 (E_RNA) where: Base-Base interactions energy: -860.447 where: short stacking energy: -366.294 Base-Backbone interact. energy: -0.022 local terms energy: -420.666245 where: bonds (distance) C4'-P energy: -76.333 bonds (distance) P-C4' energy: -76.343 flat angles C4'-P-C4' energy: -90.721 flat angles P-C4'-P energy: -52.545 tors. eta vs tors. theta energy: -124.725 Dist. restrs. and SS energy: 45.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1173.503530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.503530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.073271 (E_RNA) where: Base-Base interactions energy: -830.029 where: short stacking energy: -329.086 Base-Backbone interact. energy: -0.683 local terms energy: -387.361534 where: bonds (distance) C4'-P energy: -74.783 bonds (distance) P-C4' energy: -70.309 flat angles C4'-P-C4' energy: -90.214 flat angles P-C4'-P energy: -52.757 tors. eta vs tors. theta energy: -99.298 Dist. restrs. and SS energy: 44.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1031.674123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.674123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.465987 (E_RNA) where: Base-Base interactions energy: -714.258 where: short stacking energy: -300.273 Base-Backbone interact. energy: 1.467 local terms energy: -362.674826 where: bonds (distance) C4'-P energy: -63.270 bonds (distance) P-C4' energy: -84.145 flat angles C4'-P-C4' energy: -87.381 flat angles P-C4'-P energy: -47.953 tors. eta vs tors. theta energy: -79.926 Dist. restrs. and SS energy: 43.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1542.186638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.186638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.667128 (E_RNA) where: Base-Base interactions energy: -1089.319 where: short stacking energy: -463.127 Base-Backbone interact. energy: -1.323 local terms energy: -498.025875 where: bonds (distance) C4'-P energy: -94.282 bonds (distance) P-C4' energy: -86.057 flat angles C4'-P-C4' energy: -97.006 flat angles P-C4'-P energy: -76.399 tors. eta vs tors. theta energy: -144.283 Dist. restrs. and SS energy: 46.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1467.344691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.344691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.243845 (E_RNA) where: Base-Base interactions energy: -1037.357 where: short stacking energy: -445.206 Base-Backbone interact. energy: -0.412 local terms energy: -475.475648 where: bonds (distance) C4'-P energy: -83.577 bonds (distance) P-C4' energy: -84.878 flat angles C4'-P-C4' energy: -107.920 flat angles P-C4'-P energy: -58.468 tors. eta vs tors. theta energy: -140.632 Dist. restrs. and SS energy: 45.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1426.597524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.597524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.914870 (E_RNA) where: Base-Base interactions energy: -996.827 where: short stacking energy: -435.795 Base-Backbone interact. energy: 2.144 local terms energy: -479.231781 where: bonds (distance) C4'-P energy: -87.336 bonds (distance) P-C4' energy: -92.558 flat angles C4'-P-C4' energy: -103.829 flat angles P-C4'-P energy: -67.151 tors. eta vs tors. theta energy: -128.358 Dist. restrs. and SS energy: 47.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1397.322874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.322874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.302571 (E_RNA) where: Base-Base interactions energy: -988.245 where: short stacking energy: -426.925 Base-Backbone interact. energy: -0.881 local terms energy: -450.176586 where: bonds (distance) C4'-P energy: -89.482 bonds (distance) P-C4' energy: -84.710 flat angles C4'-P-C4' energy: -89.703 flat angles P-C4'-P energy: -55.130 tors. eta vs tors. theta energy: -131.152 Dist. restrs. and SS energy: 41.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1363.825424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.825424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.422574 (E_RNA) where: Base-Base interactions energy: -945.318 where: short stacking energy: -394.049 Base-Backbone interact. energy: -2.651 local terms energy: -459.453111 where: bonds (distance) C4'-P energy: -87.359 bonds (distance) P-C4' energy: -90.322 flat angles C4'-P-C4' energy: -97.764 flat angles P-C4'-P energy: -62.241 tors. eta vs tors. theta energy: -121.767 Dist. restrs. and SS energy: 43.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1320.466368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.466368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.583133 (E_RNA) where: Base-Base interactions energy: -925.631 where: short stacking energy: -390.771 Base-Backbone interact. energy: -2.767 local terms energy: -438.185156 where: bonds (distance) C4'-P energy: -74.195 bonds (distance) P-C4' energy: -81.517 flat angles C4'-P-C4' energy: -97.675 flat angles P-C4'-P energy: -57.575 tors. eta vs tors. theta energy: -127.224 Dist. restrs. and SS energy: 46.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1278.636164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.636164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.858372 (E_RNA) where: Base-Base interactions energy: -891.758 where: short stacking energy: -357.060 Base-Backbone interact. energy: -1.324 local terms energy: -427.776677 where: bonds (distance) C4'-P energy: -71.453 bonds (distance) P-C4' energy: -87.802 flat angles C4'-P-C4' energy: -92.931 flat angles P-C4'-P energy: -56.489 tors. eta vs tors. theta energy: -119.102 Dist. restrs. and SS energy: 42.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1224.877670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.877670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.652530 (E_RNA) where: Base-Base interactions energy: -864.213 where: short stacking energy: -346.927 Base-Backbone interact. energy: -0.799 local terms energy: -404.640442 where: bonds (distance) C4'-P energy: -67.496 bonds (distance) P-C4' energy: -89.654 flat angles C4'-P-C4' energy: -84.356 flat angles P-C4'-P energy: -56.033 tors. eta vs tors. theta energy: -107.101 Dist. restrs. and SS energy: 44.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1106.918047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.918047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.930278 (E_RNA) where: Base-Base interactions energy: -777.848 where: short stacking energy: -314.821 Base-Backbone interact. energy: -1.401 local terms energy: -376.680429 where: bonds (distance) C4'-P energy: -79.049 bonds (distance) P-C4' energy: -78.168 flat angles C4'-P-C4' energy: -78.207 flat angles P-C4'-P energy: -44.431 tors. eta vs tors. theta energy: -96.826 Dist. restrs. and SS energy: 49.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1029.002994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.002994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.972912 (E_RNA) where: Base-Base interactions energy: -746.046 where: short stacking energy: -287.203 Base-Backbone interact. energy: 0.200 local terms energy: -335.127374 where: bonds (distance) C4'-P energy: -86.931 bonds (distance) P-C4' energy: -68.765 flat angles C4'-P-C4' energy: -59.713 flat angles P-C4'-P energy: -43.675 tors. eta vs tors. theta energy: -76.043 Dist. restrs. and SS energy: 51.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1553.557008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.557008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.154211 (E_RNA) where: Base-Base interactions energy: -1098.348 where: short stacking energy: -457.497 Base-Backbone interact. energy: -2.034 local terms energy: -496.771882 where: bonds (distance) C4'-P energy: -79.130 bonds (distance) P-C4' energy: -95.698 flat angles C4'-P-C4' energy: -109.378 flat angles P-C4'-P energy: -66.827 tors. eta vs tors. theta energy: -145.738 Dist. restrs. and SS energy: 43.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1456.042587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.042587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.892204 (E_RNA) where: Base-Base interactions energy: -1014.415 where: short stacking energy: -433.511 Base-Backbone interact. energy: -2.696 local terms energy: -484.781312 where: bonds (distance) C4'-P energy: -91.301 bonds (distance) P-C4' energy: -79.990 flat angles C4'-P-C4' energy: -102.343 flat angles P-C4'-P energy: -72.472 tors. eta vs tors. theta energy: -138.676 Dist. restrs. and SS energy: 45.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1434.158561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.158561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.766863 (E_RNA) where: Base-Base interactions energy: -1013.987 where: short stacking energy: -425.663 Base-Backbone interact. energy: -1.328 local terms energy: -461.451582 where: bonds (distance) C4'-P energy: -83.845 bonds (distance) P-C4' energy: -83.451 flat angles C4'-P-C4' energy: -97.889 flat angles P-C4'-P energy: -64.962 tors. eta vs tors. theta energy: -131.303 Dist. restrs. and SS energy: 42.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1389.842207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.842207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.879584 (E_RNA) where: Base-Base interactions energy: -988.309 where: short stacking energy: -412.324 Base-Backbone interact. energy: -0.675 local terms energy: -441.895270 where: bonds (distance) C4'-P energy: -79.032 bonds (distance) P-C4' energy: -78.586 flat angles C4'-P-C4' energy: -93.958 flat angles P-C4'-P energy: -62.698 tors. eta vs tors. theta energy: -127.622 Dist. restrs. and SS energy: 41.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1354.214508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.214508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.872072 (E_RNA) where: Base-Base interactions energy: -952.124 where: short stacking energy: -398.305 Base-Backbone interact. energy: -1.926 local terms energy: -445.822527 where: bonds (distance) C4'-P energy: -81.632 bonds (distance) P-C4' energy: -83.330 flat angles C4'-P-C4' energy: -93.164 flat angles P-C4'-P energy: -60.291 tors. eta vs tors. theta energy: -127.406 Dist. restrs. and SS energy: 45.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1314.439701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.439701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.845829 (E_RNA) where: Base-Base interactions energy: -918.845 where: short stacking energy: -399.442 Base-Backbone interact. energy: -0.781 local terms energy: -438.219926 where: bonds (distance) C4'-P energy: -72.715 bonds (distance) P-C4' energy: -83.653 flat angles C4'-P-C4' energy: -96.020 flat angles P-C4'-P energy: -62.107 tors. eta vs tors. theta energy: -123.725 Dist. restrs. and SS energy: 43.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1304.184139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.184139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.332079 (E_RNA) where: Base-Base interactions energy: -919.030 where: short stacking energy: -395.179 Base-Backbone interact. energy: -1.367 local terms energy: -425.934573 where: bonds (distance) C4'-P energy: -82.232 bonds (distance) P-C4' energy: -70.949 flat angles C4'-P-C4' energy: -95.318 flat angles P-C4'-P energy: -56.220 tors. eta vs tors. theta energy: -121.216 Dist. restrs. and SS energy: 42.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1226.617562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.617562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.116369 (E_RNA) where: Base-Base interactions energy: -885.708 where: short stacking energy: -379.969 Base-Backbone interact. energy: -0.574 local terms energy: -387.834435 where: bonds (distance) C4'-P energy: -56.398 bonds (distance) P-C4' energy: -86.203 flat angles C4'-P-C4' energy: -80.375 flat angles P-C4'-P energy: -55.885 tors. eta vs tors. theta energy: -108.975 Dist. restrs. and SS energy: 47.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1110.316474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.316474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.263830 (E_RNA) where: Base-Base interactions energy: -792.825 where: short stacking energy: -321.302 Base-Backbone interact. energy: 1.002 local terms energy: -363.440866 where: bonds (distance) C4'-P energy: -56.859 bonds (distance) P-C4' energy: -66.000 flat angles C4'-P-C4' energy: -92.499 flat angles P-C4'-P energy: -51.285 tors. eta vs tors. theta energy: -96.799 Dist. restrs. and SS energy: 44.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1026.118982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.118982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.601712 (E_RNA) where: Base-Base interactions energy: -735.336 where: short stacking energy: -294.702 Base-Backbone interact. energy: -2.892 local terms energy: -336.373022 where: bonds (distance) C4'-P energy: -75.567 bonds (distance) P-C4' energy: -74.208 flat angles C4'-P-C4' energy: -68.848 flat angles P-C4'-P energy: -35.316 tors. eta vs tors. theta energy: -82.434 Dist. restrs. and SS energy: 48.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1567.801981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.801981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.907730 (E_RNA) where: Base-Base interactions energy: -1107.884 where: short stacking energy: -473.582 Base-Backbone interact. energy: -0.957 local terms energy: -502.066852 where: bonds (distance) C4'-P energy: -84.640 bonds (distance) P-C4' energy: -91.579 flat angles C4'-P-C4' energy: -109.583 flat angles P-C4'-P energy: -67.484 tors. eta vs tors. theta energy: -148.780 Dist. restrs. and SS energy: 43.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1463.396597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.396597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.739700 (E_RNA) where: Base-Base interactions energy: -1033.340 where: short stacking energy: -429.563 Base-Backbone interact. energy: -0.648 local terms energy: -473.750793 where: bonds (distance) C4'-P energy: -92.331 bonds (distance) P-C4' energy: -88.103 flat angles C4'-P-C4' energy: -96.059 flat angles P-C4'-P energy: -66.385 tors. eta vs tors. theta energy: -130.873 Dist. restrs. and SS energy: 44.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1431.379383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.379383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.168189 (E_RNA) where: Base-Base interactions energy: -1012.695 where: short stacking energy: -442.612 Base-Backbone interact. energy: -1.400 local terms energy: -460.073897 where: bonds (distance) C4'-P energy: -85.621 bonds (distance) P-C4' energy: -90.610 flat angles C4'-P-C4' energy: -84.164 flat angles P-C4'-P energy: -59.733 tors. eta vs tors. theta energy: -139.946 Dist. restrs. and SS energy: 42.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1395.903483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.903483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.073126 (E_RNA) where: Base-Base interactions energy: -976.916 where: short stacking energy: -418.403 Base-Backbone interact. energy: -0.390 local terms energy: -462.767531 where: bonds (distance) C4'-P energy: -72.831 bonds (distance) P-C4' energy: -87.462 flat angles C4'-P-C4' energy: -101.703 flat angles P-C4'-P energy: -73.183 tors. eta vs tors. theta energy: -127.588 Dist. restrs. and SS energy: 44.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1349.834712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.834712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.766229 (E_RNA) where: Base-Base interactions energy: -960.677 where: short stacking energy: -398.891 Base-Backbone interact. energy: -1.568 local terms energy: -437.520585 where: bonds (distance) C4'-P energy: -73.439 bonds (distance) P-C4' energy: -77.919 flat angles C4'-P-C4' energy: -98.230 flat angles P-C4'-P energy: -68.280 tors. eta vs tors. theta energy: -119.653 Dist. restrs. and SS energy: 49.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1287.997219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.997219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.158738 (E_RNA) where: Base-Base interactions energy: -923.624 where: short stacking energy: -376.246 Base-Backbone interact. energy: -0.318 local terms energy: -411.215955 where: bonds (distance) C4'-P energy: -75.970 bonds (distance) P-C4' energy: -75.515 flat angles C4'-P-C4' energy: -90.584 flat angles P-C4'-P energy: -50.306 tors. eta vs tors. theta energy: -118.841 Dist. restrs. and SS energy: 47.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1307.448777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.448777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.110178 (E_RNA) where: Base-Base interactions energy: -939.401 where: short stacking energy: -397.375 Base-Backbone interact. energy: -2.051 local terms energy: -408.657694 where: bonds (distance) C4'-P energy: -57.049 bonds (distance) P-C4' energy: -78.751 flat angles C4'-P-C4' energy: -97.743 flat angles P-C4'-P energy: -56.712 tors. eta vs tors. theta energy: -118.403 Dist. restrs. and SS energy: 42.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1247.101853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.101853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.290968 (E_RNA) where: Base-Base interactions energy: -868.040 where: short stacking energy: -363.524 Base-Backbone interact. energy: -0.058 local terms energy: -422.193250 where: bonds (distance) C4'-P energy: -70.303 bonds (distance) P-C4' energy: -79.850 flat angles C4'-P-C4' energy: -95.375 flat angles P-C4'-P energy: -60.090 tors. eta vs tors. theta energy: -116.575 Dist. restrs. and SS energy: 43.189 (S_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: 371 Temperature: 1.300000 Total energy: -1127.104482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.104482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.293237 (E_RNA) where: Base-Base interactions energy: -800.700 where: short stacking energy: -333.994 Base-Backbone interact. energy: 1.264 local terms energy: -366.856571 where: bonds (distance) C4'-P energy: -58.898 bonds (distance) P-C4' energy: -78.352 flat angles C4'-P-C4' energy: -77.142 flat angles P-C4'-P energy: -48.980 tors. eta vs tors. theta energy: -103.484 Dist. restrs. and SS energy: 39.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1016.751663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.751663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.912017 (E_RNA) where: Base-Base interactions energy: -681.064 where: short stacking energy: -263.003 Base-Backbone interact. energy: -0.197 local terms energy: -374.651275 where: bonds (distance) C4'-P energy: -63.593 bonds (distance) P-C4' energy: -82.892 flat angles C4'-P-C4' energy: -90.393 flat angles P-C4'-P energy: -53.951 tors. eta vs tors. theta energy: -83.823 Dist. restrs. and SS energy: 39.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1563.991001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.991001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.940681 (E_RNA) where: Base-Base interactions energy: -1105.543 where: short stacking energy: -455.487 Base-Backbone interact. energy: -0.270 local terms energy: -504.127960 where: bonds (distance) C4'-P energy: -86.040 bonds (distance) P-C4' energy: -97.414 flat angles C4'-P-C4' energy: -104.539 flat angles P-C4'-P energy: -72.704 tors. eta vs tors. theta energy: -143.430 Dist. restrs. and SS energy: 45.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1468.085587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.085587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.469963 (E_RNA) where: Base-Base interactions energy: -1025.029 where: short stacking energy: -429.649 Base-Backbone interact. energy: -2.193 local terms energy: -486.248243 where: bonds (distance) C4'-P energy: -84.153 bonds (distance) P-C4' energy: -88.155 flat angles C4'-P-C4' energy: -96.489 flat angles P-C4'-P energy: -72.202 tors. eta vs tors. theta energy: -145.248 Dist. restrs. and SS energy: 45.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1433.305087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.305087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.350192 (E_RNA) where: Base-Base interactions energy: -1009.071 where: short stacking energy: -422.720 Base-Backbone interact. energy: -0.737 local terms energy: -468.541822 where: bonds (distance) C4'-P energy: -91.487 bonds (distance) P-C4' energy: -91.715 flat angles C4'-P-C4' energy: -96.347 flat angles P-C4'-P energy: -65.276 tors. eta vs tors. theta energy: -123.717 Dist. restrs. and SS energy: 45.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1365.271003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.271003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.613148 (E_RNA) where: Base-Base interactions energy: -971.993 where: short stacking energy: -416.173 Base-Backbone interact. energy: -2.542 local terms energy: -436.077785 where: bonds (distance) C4'-P energy: -83.135 bonds (distance) P-C4' energy: -87.508 flat angles C4'-P-C4' energy: -91.227 flat angles P-C4'-P energy: -52.928 tors. eta vs tors. theta energy: -121.279 Dist. restrs. and SS energy: 45.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1342.925115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.925115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.553656 (E_RNA) where: Base-Base interactions energy: -946.936 where: short stacking energy: -392.744 Base-Backbone interact. energy: 1.010 local terms energy: -439.627324 where: bonds (distance) C4'-P energy: -75.478 bonds (distance) P-C4' energy: -86.880 flat angles C4'-P-C4' energy: -92.505 flat angles P-C4'-P energy: -62.731 tors. eta vs tors. theta energy: -122.033 Dist. restrs. and SS energy: 42.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1348.390602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.390602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.268066 (E_RNA) where: Base-Base interactions energy: -950.150 where: short stacking energy: -393.795 Base-Backbone interact. energy: -1.727 local terms energy: -439.391909 where: bonds (distance) C4'-P energy: -68.868 bonds (distance) P-C4' energy: -76.723 flat angles C4'-P-C4' energy: -95.923 flat angles P-C4'-P energy: -68.408 tors. eta vs tors. theta energy: -129.470 Dist. restrs. and SS energy: 42.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1266.079449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.079449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.947733 (E_RNA) where: Base-Base interactions energy: -891.989 where: short stacking energy: -368.936 Base-Backbone interact. energy: 0.893 local terms energy: -418.851246 where: bonds (distance) C4'-P energy: -77.518 bonds (distance) P-C4' energy: -79.727 flat angles C4'-P-C4' energy: -87.226 flat angles P-C4'-P energy: -63.051 tors. eta vs tors. theta energy: -111.329 Dist. restrs. and SS energy: 43.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1241.710430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.710430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.909580 (E_RNA) where: Base-Base interactions energy: -880.470 where: short stacking energy: -363.543 Base-Backbone interact. energy: 0.081 local terms energy: -405.520537 where: bonds (distance) C4'-P energy: -75.707 bonds (distance) P-C4' energy: -52.912 flat angles C4'-P-C4' energy: -94.709 flat angles P-C4'-P energy: -65.542 tors. eta vs tors. theta energy: -116.651 Dist. restrs. and SS energy: 44.199 (S_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: 372 Temperature: 1.300000 Total energy: -1097.375400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.375400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.520802 (E_RNA) where: Base-Base interactions energy: -779.548 where: short stacking energy: -320.797 Base-Backbone interact. energy: -0.027 local terms energy: -358.945612 where: bonds (distance) C4'-P energy: -71.341 bonds (distance) P-C4' energy: -67.300 flat angles C4'-P-C4' energy: -83.257 flat angles P-C4'-P energy: -52.862 tors. eta vs tors. theta energy: -84.185 Dist. restrs. and SS energy: 41.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1052.536941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.536941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.297176 (E_RNA) where: Base-Base interactions energy: -744.913 where: short stacking energy: -325.983 Base-Backbone interact. energy: -1.459 local terms energy: -346.925830 where: bonds (distance) C4'-P energy: -56.804 bonds (distance) P-C4' energy: -79.286 flat angles C4'-P-C4' energy: -82.100 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -91.147 Dist. restrs. and SS energy: 40.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1548.665213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.665213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.494328 (E_RNA) where: Base-Base interactions energy: -1116.689 where: short stacking energy: -462.645 Base-Backbone interact. energy: -2.586 local terms energy: -472.219422 where: bonds (distance) C4'-P energy: -76.730 bonds (distance) P-C4' energy: -87.314 flat angles C4'-P-C4' energy: -102.614 flat angles P-C4'-P energy: -68.413 tors. eta vs tors. theta energy: -137.148 Dist. restrs. and SS energy: 42.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1473.557786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.557786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.140654 (E_RNA) where: Base-Base interactions energy: -1024.420 where: short stacking energy: -435.901 Base-Backbone interact. energy: 2.194 local terms energy: -491.914677 where: bonds (distance) C4'-P energy: -90.739 bonds (distance) P-C4' energy: -92.768 flat angles C4'-P-C4' energy: -103.958 flat angles P-C4'-P energy: -69.230 tors. eta vs tors. theta energy: -135.219 Dist. restrs. and SS energy: 40.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1437.333176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.333176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.797844 (E_RNA) where: Base-Base interactions energy: -995.493 where: short stacking energy: -435.064 Base-Backbone interact. energy: -2.241 local terms energy: -486.064284 where: bonds (distance) C4'-P energy: -96.142 bonds (distance) P-C4' energy: -89.445 flat angles C4'-P-C4' energy: -106.445 flat angles P-C4'-P energy: -63.443 tors. eta vs tors. theta energy: -130.589 Dist. restrs. and SS energy: 46.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1373.034746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.034746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.796563 (E_RNA) where: Base-Base interactions energy: -959.012 where: short stacking energy: -414.162 Base-Backbone interact. energy: -0.622 local terms energy: -456.162924 where: bonds (distance) C4'-P energy: -86.309 bonds (distance) P-C4' energy: -87.550 flat angles C4'-P-C4' energy: -93.583 flat angles P-C4'-P energy: -65.617 tors. eta vs tors. theta energy: -123.104 Dist. restrs. and SS energy: 42.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1318.073831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.073831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.293957 (E_RNA) where: Base-Base interactions energy: -925.259 where: short stacking energy: -406.906 Base-Backbone interact. energy: -0.177 local terms energy: -437.858170 where: bonds (distance) C4'-P energy: -82.819 bonds (distance) P-C4' energy: -78.442 flat angles C4'-P-C4' energy: -87.044 flat angles P-C4'-P energy: -63.986 tors. eta vs tors. theta energy: -125.567 Dist. restrs. and SS energy: 45.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1296.231702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.231702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.475102 (E_RNA) where: Base-Base interactions energy: -917.450 where: short stacking energy: -397.148 Base-Backbone interact. energy: -1.687 local terms energy: -414.337644 where: bonds (distance) C4'-P energy: -70.746 bonds (distance) P-C4' energy: -82.610 flat angles C4'-P-C4' energy: -92.178 flat angles P-C4'-P energy: -52.357 tors. eta vs tors. theta energy: -116.446 Dist. restrs. and SS energy: 37.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1291.515519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.515519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.501139 (E_RNA) where: Base-Base interactions energy: -913.648 where: short stacking energy: -369.517 Base-Backbone interact. energy: -0.127 local terms energy: -428.725640 where: bonds (distance) C4'-P energy: -88.463 bonds (distance) P-C4' energy: -73.160 flat angles C4'-P-C4' energy: -87.967 flat angles P-C4'-P energy: -66.923 tors. eta vs tors. theta energy: -112.212 Dist. restrs. and SS energy: 50.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1222.503518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.503518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.114270 (E_RNA) where: Base-Base interactions energy: -870.739 where: short stacking energy: -363.946 Base-Backbone interact. energy: -0.919 local terms energy: -398.456446 where: bonds (distance) C4'-P energy: -66.096 bonds (distance) P-C4' energy: -79.250 flat angles C4'-P-C4' energy: -95.574 flat angles P-C4'-P energy: -63.604 tors. eta vs tors. theta energy: -93.933 Dist. restrs. and SS energy: 47.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1149.350925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.350925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.134229 (E_RNA) where: Base-Base interactions energy: -825.911 where: short stacking energy: -332.758 Base-Backbone interact. energy: 0.936 local terms energy: -369.159584 where: bonds (distance) C4'-P energy: -75.845 bonds (distance) P-C4' energy: -57.699 flat angles C4'-P-C4' energy: -88.001 flat angles P-C4'-P energy: -53.875 tors. eta vs tors. theta energy: -93.739 Dist. restrs. and SS energy: 44.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1063.851704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.851704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.601669 (E_RNA) where: Base-Base interactions energy: -765.519 where: short stacking energy: -305.906 Base-Backbone interact. energy: 1.811 local terms energy: -337.893018 where: bonds (distance) C4'-P energy: -77.058 bonds (distance) P-C4' energy: -64.913 flat angles C4'-P-C4' energy: -74.394 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -82.768 Dist. restrs. and SS energy: 37.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1560.712602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.712602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.275404 (E_RNA) where: Base-Base interactions energy: -1097.476 where: short stacking energy: -454.089 Base-Backbone interact. energy: 0.246 local terms energy: -509.045840 where: bonds (distance) C4'-P energy: -82.535 bonds (distance) P-C4' energy: -92.736 flat angles C4'-P-C4' energy: -112.793 flat angles P-C4'-P energy: -79.210 tors. eta vs tors. theta energy: -141.773 Dist. restrs. and SS energy: 45.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1475.743963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.743963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.014975 (E_RNA) where: Base-Base interactions energy: -1021.470 where: short stacking energy: -444.194 Base-Backbone interact. energy: -2.431 local terms energy: -494.113779 where: bonds (distance) C4'-P energy: -82.937 bonds (distance) P-C4' energy: -91.379 flat angles C4'-P-C4' energy: -100.923 flat angles P-C4'-P energy: -75.813 tors. eta vs tors. theta energy: -143.062 Dist. restrs. and SS energy: 42.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1432.249082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.249082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.742053 (E_RNA) where: Base-Base interactions energy: -1000.082 where: short stacking energy: -433.254 Base-Backbone interact. energy: -1.704 local terms energy: -472.956155 where: bonds (distance) C4'-P energy: -86.171 bonds (distance) P-C4' energy: -72.797 flat angles C4'-P-C4' energy: -107.342 flat angles P-C4'-P energy: -70.131 tors. eta vs tors. theta energy: -136.515 Dist. restrs. and SS energy: 42.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1390.131708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.131708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.551749 (E_RNA) where: Base-Base interactions energy: -980.834 where: short stacking energy: -408.537 Base-Backbone interact. energy: -1.120 local terms energy: -455.597568 where: bonds (distance) C4'-P energy: -79.073 bonds (distance) P-C4' energy: -89.340 flat angles C4'-P-C4' energy: -98.096 flat angles P-C4'-P energy: -64.692 tors. eta vs tors. theta energy: -124.397 Dist. restrs. and SS energy: 47.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1327.695213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.695213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.829614 (E_RNA) where: Base-Base interactions energy: -935.041 where: short stacking energy: -398.686 Base-Backbone interact. energy: -0.674 local terms energy: -435.114949 where: bonds (distance) C4'-P energy: -75.547 bonds (distance) P-C4' energy: -73.976 flat angles C4'-P-C4' energy: -94.036 flat angles P-C4'-P energy: -64.268 tors. eta vs tors. theta energy: -127.288 Dist. restrs. and SS energy: 43.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1303.974348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.974348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.717163 (E_RNA) where: Base-Base interactions energy: -928.771 where: short stacking energy: -391.955 Base-Backbone interact. energy: -1.088 local terms energy: -414.857640 where: bonds (distance) C4'-P energy: -74.169 bonds (distance) P-C4' energy: -79.712 flat angles C4'-P-C4' energy: -82.679 flat angles P-C4'-P energy: -53.830 tors. eta vs tors. theta energy: -124.469 Dist. restrs. and SS energy: 40.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1284.404535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.404535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.871663 (E_RNA) where: Base-Base interactions energy: -910.983 where: short stacking energy: -401.341 Base-Backbone interact. energy: -1.077 local terms energy: -414.811590 where: bonds (distance) C4'-P energy: -61.484 bonds (distance) P-C4' energy: -76.387 flat angles C4'-P-C4' energy: -97.999 flat angles P-C4'-P energy: -59.607 tors. eta vs tors. theta energy: -119.334 Dist. restrs. and SS energy: 42.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1220.436417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.436417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.847731 (E_RNA) where: Base-Base interactions energy: -877.004 where: short stacking energy: -368.957 Base-Backbone interact. energy: -2.211 local terms energy: -384.633093 where: bonds (distance) C4'-P energy: -68.389 bonds (distance) P-C4' energy: -84.605 flat angles C4'-P-C4' energy: -72.946 flat angles P-C4'-P energy: -58.391 tors. eta vs tors. theta energy: -100.302 Dist. restrs. and SS energy: 43.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1148.311985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.311985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.414163 (E_RNA) where: Base-Base interactions energy: -827.097 where: short stacking energy: -348.821 Base-Backbone interact. energy: 0.710 local terms energy: -370.026869 where: bonds (distance) C4'-P energy: -72.848 bonds (distance) P-C4' energy: -61.313 flat angles C4'-P-C4' energy: -81.021 flat angles P-C4'-P energy: -50.874 tors. eta vs tors. theta energy: -103.970 Dist. restrs. and SS energy: 48.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1036.286160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.286160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.278869 (E_RNA) where: Base-Base interactions energy: -757.123 where: short stacking energy: -302.532 Base-Backbone interact. energy: 4.705 local terms energy: -331.861145 where: bonds (distance) C4'-P energy: -66.536 bonds (distance) P-C4' energy: -63.498 flat angles C4'-P-C4' energy: -72.018 flat angles P-C4'-P energy: -46.819 tors. eta vs tors. theta energy: -82.991 Dist. restrs. and SS energy: 47.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1550.230763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.230763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.425703 (E_RNA) where: Base-Base interactions energy: -1084.059 where: short stacking energy: -471.387 Base-Backbone interact. energy: -0.204 local terms energy: -512.162224 where: bonds (distance) C4'-P energy: -84.694 bonds (distance) P-C4' energy: -99.857 flat angles C4'-P-C4' energy: -106.544 flat angles P-C4'-P energy: -74.986 tors. eta vs tors. theta energy: -146.081 Dist. restrs. and SS energy: 46.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1451.326628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.326628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.347643 (E_RNA) where: Base-Base interactions energy: -1013.723 where: short stacking energy: -436.486 Base-Backbone interact. energy: -1.681 local terms energy: -476.942990 where: bonds (distance) C4'-P energy: -82.419 bonds (distance) P-C4' energy: -89.107 flat angles C4'-P-C4' energy: -98.502 flat angles P-C4'-P energy: -72.033 tors. eta vs tors. theta energy: -134.883 Dist. restrs. and SS energy: 41.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1428.231365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.231365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.124138 (E_RNA) where: Base-Base interactions energy: -991.915 where: short stacking energy: -411.427 Base-Backbone interact. energy: -0.795 local terms energy: -478.414290 where: bonds (distance) C4'-P energy: -79.707 bonds (distance) P-C4' energy: -94.609 flat angles C4'-P-C4' energy: -98.815 flat angles P-C4'-P energy: -71.913 tors. eta vs tors. theta energy: -133.371 Dist. restrs. and SS energy: 42.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1393.142981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.142981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.426414 (E_RNA) where: Base-Base interactions energy: -992.613 where: short stacking energy: -417.962 Base-Backbone interact. energy: -1.805 local terms energy: -441.008730 where: bonds (distance) C4'-P energy: -84.666 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -94.485 flat angles P-C4'-P energy: -60.282 tors. eta vs tors. theta energy: -130.898 Dist. restrs. and SS energy: 42.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1349.733657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.733657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.543970 (E_RNA) where: Base-Base interactions energy: -949.361 where: short stacking energy: -398.022 Base-Backbone interact. energy: 1.500 local terms energy: -443.682807 where: bonds (distance) C4'-P energy: -69.288 bonds (distance) P-C4' energy: -88.505 flat angles C4'-P-C4' energy: -95.669 flat angles P-C4'-P energy: -65.495 tors. eta vs tors. theta energy: -124.725 Dist. restrs. and SS energy: 41.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1316.604309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.604309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.943078 (E_RNA) where: Base-Base interactions energy: -924.186 where: short stacking energy: -388.308 Base-Backbone interact. energy: -1.656 local terms energy: -436.101036 where: bonds (distance) C4'-P energy: -70.402 bonds (distance) P-C4' energy: -97.222 flat angles C4'-P-C4' energy: -93.865 flat angles P-C4'-P energy: -59.349 tors. eta vs tors. theta energy: -115.263 Dist. restrs. and SS energy: 45.339 (S_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: -1303.170677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.170677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.268066 (E_RNA) where: Base-Base interactions energy: -923.131 where: short stacking energy: -379.394 Base-Backbone interact. energy: -1.583 local terms energy: -418.554265 where: bonds (distance) C4'-P energy: -78.657 bonds (distance) P-C4' energy: -69.638 flat angles C4'-P-C4' energy: -89.368 flat angles P-C4'-P energy: -66.651 tors. eta vs tors. theta energy: -114.241 Dist. restrs. and SS energy: 40.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1230.500066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.500066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.339676 (E_RNA) where: Base-Base interactions energy: -891.260 where: short stacking energy: -369.059 Base-Backbone interact. energy: -3.942 local terms energy: -378.137812 where: bonds (distance) C4'-P energy: -68.384 bonds (distance) P-C4' energy: -69.294 flat angles C4'-P-C4' energy: -70.130 flat angles P-C4'-P energy: -53.336 tors. eta vs tors. theta energy: -116.994 Dist. restrs. and SS energy: 42.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1130.428610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.428610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.266025 (E_RNA) where: Base-Base interactions energy: -808.846 where: short stacking energy: -317.021 Base-Backbone interact. energy: -1.638 local terms energy: -371.781923 where: bonds (distance) C4'-P energy: -71.955 bonds (distance) P-C4' energy: -77.449 flat angles C4'-P-C4' energy: -81.943 flat angles P-C4'-P energy: -47.179 tors. eta vs tors. theta energy: -93.257 Dist. restrs. and SS energy: 51.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1018.079459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.079459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.839178 (E_RNA) where: Base-Base interactions energy: -711.966 where: short stacking energy: -300.912 Base-Backbone interact. energy: 3.178 local terms energy: -356.051286 where: bonds (distance) C4'-P energy: -77.946 bonds (distance) P-C4' energy: -71.089 flat angles C4'-P-C4' energy: -81.736 flat angles P-C4'-P energy: -48.602 tors. eta vs tors. theta energy: -76.678 Dist. restrs. and SS energy: 46.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1537.348162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.348162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.870063 (E_RNA) where: Base-Base interactions energy: -1082.005 where: short stacking energy: -437.110 Base-Backbone interact. energy: -4.149 local terms energy: -501.715863 where: bonds (distance) C4'-P energy: -90.202 bonds (distance) P-C4' energy: -92.573 flat angles C4'-P-C4' energy: -106.064 flat angles P-C4'-P energy: -75.085 tors. eta vs tors. theta energy: -137.792 Dist. restrs. and SS energy: 50.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1464.696426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.696426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.636793 (E_RNA) where: Base-Base interactions energy: -1009.670 where: short stacking energy: -435.216 Base-Backbone interact. energy: -3.319 local terms energy: -495.648422 where: bonds (distance) C4'-P energy: -91.770 bonds (distance) P-C4' energy: -89.746 flat angles C4'-P-C4' energy: -102.656 flat angles P-C4'-P energy: -67.138 tors. eta vs tors. theta energy: -144.338 Dist. restrs. and SS energy: 43.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1420.517519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.517519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.727512 (E_RNA) where: Base-Base interactions energy: -1022.008 where: short stacking energy: -443.731 Base-Backbone interact. energy: -3.303 local terms energy: -445.416371 where: bonds (distance) C4'-P energy: -82.887 bonds (distance) P-C4' energy: -72.175 flat angles C4'-P-C4' energy: -97.866 flat angles P-C4'-P energy: -62.943 tors. eta vs tors. theta energy: -129.544 Dist. restrs. and SS energy: 50.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1409.053086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.053086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.679900 (E_RNA) where: Base-Base interactions energy: -999.616 where: short stacking energy: -419.381 Base-Backbone interact. energy: -1.528 local terms energy: -455.535746 where: bonds (distance) C4'-P energy: -84.005 bonds (distance) P-C4' energy: -88.314 flat angles C4'-P-C4' energy: -99.403 flat angles P-C4'-P energy: -60.916 tors. eta vs tors. theta energy: -122.898 Dist. restrs. and SS energy: 47.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1331.266009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.266009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.918317 (E_RNA) where: Base-Base interactions energy: -939.842 where: short stacking energy: -396.748 Base-Backbone interact. energy: -1.208 local terms energy: -440.867983 where: bonds (distance) C4'-P energy: -76.526 bonds (distance) P-C4' energy: -87.592 flat angles C4'-P-C4' energy: -96.357 flat angles P-C4'-P energy: -65.966 tors. eta vs tors. theta energy: -114.427 Dist. restrs. and SS energy: 50.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1302.501629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.501629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.657708 (E_RNA) where: Base-Base interactions energy: -916.774 where: short stacking energy: -391.525 Base-Backbone interact. energy: 1.070 local terms energy: -430.953813 where: bonds (distance) C4'-P energy: -83.440 bonds (distance) P-C4' energy: -76.521 flat angles C4'-P-C4' energy: -95.038 flat angles P-C4'-P energy: -58.567 tors. eta vs tors. theta energy: -117.388 Dist. restrs. and SS energy: 44.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1295.144421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.144421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.729945 (E_RNA) where: Base-Base interactions energy: -922.372 where: short stacking energy: -379.024 Base-Backbone interact. energy: -1.753 local terms energy: -411.604936 where: bonds (distance) C4'-P energy: -68.468 bonds (distance) P-C4' energy: -87.674 flat angles C4'-P-C4' energy: -89.322 flat angles P-C4'-P energy: -55.116 tors. eta vs tors. theta energy: -111.025 Dist. restrs. and SS energy: 40.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1226.368973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.368973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.895463 (E_RNA) where: Base-Base interactions energy: -872.927 where: short stacking energy: -357.462 Base-Backbone interact. energy: 4.898 local terms energy: -404.866261 where: bonds (distance) C4'-P energy: -78.601 bonds (distance) P-C4' energy: -69.077 flat angles C4'-P-C4' energy: -82.656 flat angles P-C4'-P energy: -64.868 tors. eta vs tors. theta energy: -109.664 Dist. restrs. and SS energy: 46.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1106.078867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.078867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.927171 (E_RNA) where: Base-Base interactions energy: -765.547 where: short stacking energy: -331.793 Base-Backbone interact. energy: -1.711 local terms energy: -383.668993 where: bonds (distance) C4'-P energy: -83.463 bonds (distance) P-C4' energy: -82.204 flat angles C4'-P-C4' energy: -79.080 flat angles P-C4'-P energy: -51.460 tors. eta vs tors. theta energy: -87.462 Dist. restrs. and SS energy: 44.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1074.705577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.705577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.152860 (E_RNA) where: Base-Base interactions energy: -755.346 where: short stacking energy: -324.292 Base-Backbone interact. energy: 1.287 local terms energy: -360.093870 where: bonds (distance) C4'-P energy: -75.286 bonds (distance) P-C4' energy: -73.904 flat angles C4'-P-C4' energy: -72.882 flat angles P-C4'-P energy: -47.139 tors. eta vs tors. theta energy: -90.883 Dist. restrs. and SS energy: 39.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1530.956142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.956142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.347907 (E_RNA) where: Base-Base interactions energy: -1078.271 where: short stacking energy: -463.175 Base-Backbone interact. energy: -1.451 local terms energy: -501.626493 where: bonds (distance) C4'-P energy: -90.814 bonds (distance) P-C4' energy: -85.521 flat angles C4'-P-C4' energy: -109.482 flat angles P-C4'-P energy: -73.474 tors. eta vs tors. theta energy: -142.335 Dist. restrs. and SS energy: 50.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1473.772078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.772078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.364979 (E_RNA) where: Base-Base interactions energy: -1019.999 where: short stacking energy: -447.068 Base-Backbone interact. energy: -2.143 local terms energy: -498.223576 where: bonds (distance) C4'-P energy: -82.826 bonds (distance) P-C4' energy: -96.652 flat angles C4'-P-C4' energy: -100.059 flat angles P-C4'-P energy: -76.673 tors. eta vs tors. theta energy: -142.012 Dist. restrs. and SS energy: 46.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1404.276256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.276256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.306824 (E_RNA) where: Base-Base interactions energy: -970.822 where: short stacking energy: -406.384 Base-Backbone interact. energy: -2.368 local terms energy: -474.117434 where: bonds (distance) C4'-P energy: -95.268 bonds (distance) P-C4' energy: -86.662 flat angles C4'-P-C4' energy: -96.952 flat angles P-C4'-P energy: -68.214 tors. eta vs tors. theta energy: -127.022 Dist. restrs. and SS energy: 43.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1398.628392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.628392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.609629 (E_RNA) where: Base-Base interactions energy: -1000.802 where: short stacking energy: -437.612 Base-Backbone interact. energy: 4.739 local terms energy: -446.546875 where: bonds (distance) C4'-P energy: -83.966 bonds (distance) P-C4' energy: -67.684 flat angles C4'-P-C4' energy: -97.216 flat angles P-C4'-P energy: -68.751 tors. eta vs tors. theta energy: -128.931 Dist. restrs. and SS energy: 43.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1351.847637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.847637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.392478 (E_RNA) where: Base-Base interactions energy: -960.468 where: short stacking energy: -414.368 Base-Backbone interact. energy: 4.210 local terms energy: -440.135422 where: bonds (distance) C4'-P energy: -80.299 bonds (distance) P-C4' energy: -78.827 flat angles C4'-P-C4' energy: -94.643 flat angles P-C4'-P energy: -62.723 tors. eta vs tors. theta energy: -123.643 Dist. restrs. and SS energy: 44.545 (S_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: -1322.884758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.884758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.186044 (E_RNA) where: Base-Base interactions energy: -939.555 where: short stacking energy: -398.668 Base-Backbone interact. energy: -2.636 local terms energy: -424.995571 where: bonds (distance) C4'-P energy: -77.031 bonds (distance) P-C4' energy: -82.157 flat angles C4'-P-C4' energy: -94.626 flat angles P-C4'-P energy: -61.445 tors. eta vs tors. theta energy: -109.737 Dist. restrs. and SS energy: 44.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1290.184720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.184720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.316918 (E_RNA) where: Base-Base interactions energy: -924.491 where: short stacking energy: -403.324 Base-Backbone interact. energy: 0.262 local terms energy: -407.088310 where: bonds (distance) C4'-P energy: -64.034 bonds (distance) P-C4' energy: -67.150 flat angles C4'-P-C4' energy: -89.476 flat angles P-C4'-P energy: -64.954 tors. eta vs tors. theta energy: -121.474 Dist. restrs. and SS energy: 41.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1251.577811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.577811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.366450 (E_RNA) where: Base-Base interactions energy: -892.912 where: short stacking energy: -376.192 Base-Backbone interact. energy: -2.869 local terms energy: -399.585540 where: bonds (distance) C4'-P energy: -75.733 bonds (distance) P-C4' energy: -87.517 flat angles C4'-P-C4' energy: -73.275 flat angles P-C4'-P energy: -52.546 tors. eta vs tors. theta energy: -110.515 Dist. restrs. and SS energy: 43.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1124.376885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.376885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.794367 (E_RNA) where: Base-Base interactions energy: -792.250 where: short stacking energy: -324.592 Base-Backbone interact. energy: 4.523 local terms energy: -379.066814 where: bonds (distance) C4'-P energy: -73.701 bonds (distance) P-C4' energy: -77.772 flat angles C4'-P-C4' energy: -84.061 flat angles P-C4'-P energy: -37.025 tors. eta vs tors. theta energy: -106.508 Dist. restrs. and SS energy: 42.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1068.787164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.787164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.656837 (E_RNA) where: Base-Base interactions energy: -787.327 where: short stacking energy: -323.988 Base-Backbone interact. energy: -0.358 local terms energy: -327.971987 where: bonds (distance) C4'-P energy: -71.307 bonds (distance) P-C4' energy: -59.670 flat angles C4'-P-C4' energy: -59.958 flat angles P-C4'-P energy: -44.714 tors. eta vs tors. theta energy: -92.323 Dist. restrs. and SS energy: 46.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1539.812311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.812311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.672419 (E_RNA) where: Base-Base interactions energy: -1077.389 where: short stacking energy: -437.218 Base-Backbone interact. energy: -1.811 local terms energy: -507.472365 where: bonds (distance) C4'-P energy: -93.807 bonds (distance) P-C4' energy: -95.931 flat angles C4'-P-C4' energy: -108.775 flat angles P-C4'-P energy: -68.560 tors. eta vs tors. theta energy: -140.399 Dist. restrs. and SS energy: 46.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1479.167479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.167479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.272163 (E_RNA) where: Base-Base interactions energy: -1032.520 where: short stacking energy: -440.813 Base-Backbone interact. energy: -1.350 local terms energy: -491.402420 where: bonds (distance) C4'-P energy: -89.553 bonds (distance) P-C4' energy: -93.653 flat angles C4'-P-C4' energy: -98.224 flat angles P-C4'-P energy: -76.488 tors. eta vs tors. theta energy: -133.485 Dist. restrs. and SS energy: 46.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1409.436774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.436774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.440038 (E_RNA) where: Base-Base interactions energy: -988.230 where: short stacking energy: -420.992 Base-Backbone interact. energy: 1.204 local terms energy: -463.413984 where: bonds (distance) C4'-P energy: -90.276 bonds (distance) P-C4' energy: -75.222 flat angles C4'-P-C4' energy: -100.115 flat angles P-C4'-P energy: -73.011 tors. eta vs tors. theta energy: -124.790 Dist. restrs. and SS energy: 41.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1399.327479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.327479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.732806 (E_RNA) where: Base-Base interactions energy: -971.727 where: short stacking energy: -429.070 Base-Backbone interact. energy: -0.687 local terms energy: -466.318475 where: bonds (distance) C4'-P energy: -77.967 bonds (distance) P-C4' energy: -94.824 flat angles C4'-P-C4' energy: -99.904 flat angles P-C4'-P energy: -59.852 tors. eta vs tors. theta energy: -133.771 Dist. restrs. and SS energy: 39.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1353.355067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.355067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.675041 (E_RNA) where: Base-Base interactions energy: -944.857 where: short stacking energy: -402.632 Base-Backbone interact. energy: -1.612 local terms energy: -451.206471 where: bonds (distance) C4'-P energy: -77.512 bonds (distance) P-C4' energy: -90.156 flat angles C4'-P-C4' energy: -94.690 flat angles P-C4'-P energy: -65.681 tors. eta vs tors. theta energy: -123.166 Dist. restrs. and SS energy: 44.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1330.058560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.058560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.795101 (E_RNA) where: Base-Base interactions energy: -950.732 where: short stacking energy: -403.789 Base-Backbone interact. energy: -1.024 local terms energy: -425.039303 where: bonds (distance) C4'-P energy: -75.749 bonds (distance) P-C4' energy: -71.652 flat angles C4'-P-C4' energy: -100.325 flat angles P-C4'-P energy: -53.321 tors. eta vs tors. theta energy: -123.993 Dist. restrs. and SS energy: 46.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1275.091281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.091281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.752686 (E_RNA) where: Base-Base interactions energy: -900.076 where: short stacking energy: -390.055 Base-Backbone interact. energy: 0.571 local terms energy: -419.247481 where: bonds (distance) C4'-P energy: -67.250 bonds (distance) P-C4' energy: -64.063 flat angles C4'-P-C4' energy: -100.928 flat angles P-C4'-P energy: -62.980 tors. eta vs tors. theta energy: -124.027 Dist. restrs. and SS energy: 43.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1235.585863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.585863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.917860 (E_RNA) where: Base-Base interactions energy: -881.638 where: short stacking energy: -358.829 Base-Backbone interact. energy: -1.157 local terms energy: -400.122978 where: bonds (distance) C4'-P energy: -86.521 bonds (distance) P-C4' energy: -72.220 flat angles C4'-P-C4' energy: -87.696 flat angles P-C4'-P energy: -52.559 tors. eta vs tors. theta energy: -101.127 Dist. restrs. and SS energy: 47.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1066.354412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.354412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.889095 (E_RNA) where: Base-Base interactions energy: -773.339 where: short stacking energy: -332.927 Base-Backbone interact. energy: 3.585 local terms energy: -342.134711 where: bonds (distance) C4'-P energy: -79.422 bonds (distance) P-C4' energy: -56.367 flat angles C4'-P-C4' energy: -71.318 flat angles P-C4'-P energy: -44.164 tors. eta vs tors. theta energy: -90.864 Dist. restrs. and SS energy: 45.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1044.652854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.652854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.958582 (E_RNA) where: Base-Base interactions energy: -737.937 where: short stacking energy: -293.926 Base-Backbone interact. energy: -0.390 local terms energy: -349.631252 where: bonds (distance) C4'-P energy: -77.492 bonds (distance) P-C4' energy: -71.780 flat angles C4'-P-C4' energy: -69.306 flat angles P-C4'-P energy: -48.887 tors. eta vs tors. theta energy: -82.167 Dist. restrs. and SS energy: 43.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1544.281294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.281294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.150331 (E_RNA) where: Base-Base interactions energy: -1082.446 where: short stacking energy: -453.735 Base-Backbone interact. energy: 0.214 local terms energy: -508.918022 where: bonds (distance) C4'-P energy: -95.007 bonds (distance) P-C4' energy: -91.857 flat angles C4'-P-C4' energy: -112.319 flat angles P-C4'-P energy: -71.326 tors. eta vs tors. theta energy: -138.410 Dist. restrs. and SS energy: 46.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1471.291912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.291912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.537999 (E_RNA) where: Base-Base interactions energy: -1027.355 where: short stacking energy: -434.910 Base-Backbone interact. energy: -1.142 local terms energy: -481.040795 where: bonds (distance) C4'-P energy: -88.068 bonds (distance) P-C4' energy: -79.907 flat angles C4'-P-C4' energy: -92.306 flat angles P-C4'-P energy: -76.375 tors. eta vs tors. theta energy: -144.384 Dist. restrs. and SS energy: 38.246 (S_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: 379 Temperature: 1.000000 Total energy: -1438.271836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.271836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.841012 (E_RNA) where: Base-Base interactions energy: -987.564 where: short stacking energy: -435.437 Base-Backbone interact. energy: -2.327 local terms energy: -491.950763 where: bonds (distance) C4'-P energy: -99.784 bonds (distance) P-C4' energy: -82.754 flat angles C4'-P-C4' energy: -100.731 flat angles P-C4'-P energy: -71.198 tors. eta vs tors. theta energy: -137.484 Dist. restrs. and SS energy: 43.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1384.015900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.015900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.475520 (E_RNA) where: Base-Base interactions energy: -948.646 where: short stacking energy: -408.794 Base-Backbone interact. energy: -1.911 local terms energy: -476.918162 where: bonds (distance) C4'-P energy: -93.093 bonds (distance) P-C4' energy: -81.148 flat angles C4'-P-C4' energy: -99.139 flat angles P-C4'-P energy: -72.637 tors. eta vs tors. theta energy: -130.900 Dist. restrs. and SS energy: 43.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1359.358138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.358138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.759837 (E_RNA) where: Base-Base interactions energy: -942.613 where: short stacking energy: -394.922 Base-Backbone interact. energy: 1.153 local terms energy: -459.299830 where: bonds (distance) C4'-P energy: -89.754 bonds (distance) P-C4' energy: -73.408 flat angles C4'-P-C4' energy: -95.570 flat angles P-C4'-P energy: -66.477 tors. eta vs tors. theta energy: -134.091 Dist. restrs. and SS energy: 41.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1312.916473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.916473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.117512 (E_RNA) where: Base-Base interactions energy: -939.462 where: short stacking energy: -364.060 Base-Backbone interact. energy: -0.500 local terms energy: -416.155922 where: bonds (distance) C4'-P energy: -80.313 bonds (distance) P-C4' energy: -80.089 flat angles C4'-P-C4' energy: -88.301 flat angles P-C4'-P energy: -58.415 tors. eta vs tors. theta energy: -109.038 Dist. restrs. and SS energy: 43.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1279.373149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.373149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.071190 (E_RNA) where: Base-Base interactions energy: -903.159 where: short stacking energy: -372.080 Base-Backbone interact. energy: 0.911 local terms energy: -421.823808 where: bonds (distance) C4'-P energy: -86.559 bonds (distance) P-C4' energy: -75.631 flat angles C4'-P-C4' energy: -87.618 flat angles P-C4'-P energy: -56.578 tors. eta vs tors. theta energy: -115.437 Dist. restrs. and SS energy: 44.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1221.039946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.039946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.394645 (E_RNA) where: Base-Base interactions energy: -887.695 where: short stacking energy: -374.556 Base-Backbone interact. energy: -1.981 local terms energy: -376.718527 where: bonds (distance) C4'-P energy: -61.049 bonds (distance) P-C4' energy: -64.019 flat angles C4'-P-C4' energy: -86.586 flat angles P-C4'-P energy: -64.599 tors. eta vs tors. theta energy: -100.465 Dist. restrs. and SS energy: 45.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1122.803092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.803092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.094662 (E_RNA) where: Base-Base interactions energy: -785.278 where: short stacking energy: -320.552 Base-Backbone interact. energy: 0.665 local terms energy: -381.481753 where: bonds (distance) C4'-P energy: -86.093 bonds (distance) P-C4' energy: -68.654 flat angles C4'-P-C4' energy: -79.937 flat angles P-C4'-P energy: -56.547 tors. eta vs tors. theta energy: -90.251 Dist. restrs. and SS energy: 43.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1063.649607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.649607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.073103 (E_RNA) where: Base-Base interactions energy: -779.221 where: short stacking energy: -311.018 Base-Backbone interact. energy: 3.368 local terms energy: -332.220407 where: bonds (distance) C4'-P energy: -63.318 bonds (distance) P-C4' energy: -60.975 flat angles C4'-P-C4' energy: -85.607 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -83.556 Dist. restrs. and SS energy: 44.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1560.529597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.529597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.586685 (E_RNA) where: Base-Base interactions energy: -1101.880 where: short stacking energy: -468.445 Base-Backbone interact. energy: -2.154 local terms energy: -499.553317 where: bonds (distance) C4'-P energy: -77.890 bonds (distance) P-C4' energy: -95.628 flat angles C4'-P-C4' energy: -103.545 flat angles P-C4'-P energy: -78.526 tors. eta vs tors. theta energy: -143.963 Dist. restrs. and SS energy: 43.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1473.124480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.124480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.098322 (E_RNA) where: Base-Base interactions energy: -1014.819 where: short stacking energy: -443.204 Base-Backbone interact. energy: -0.612 local terms energy: -503.666726 where: bonds (distance) C4'-P energy: -97.795 bonds (distance) P-C4' energy: -94.632 flat angles C4'-P-C4' energy: -101.674 flat angles P-C4'-P energy: -69.954 tors. eta vs tors. theta energy: -139.612 Dist. restrs. and SS energy: 45.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1432.899075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.899075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.560920 (E_RNA) where: Base-Base interactions energy: -995.503 where: short stacking energy: -446.237 Base-Backbone interact. energy: -1.041 local terms energy: -476.017077 where: bonds (distance) C4'-P energy: -87.132 bonds (distance) P-C4' energy: -90.347 flat angles C4'-P-C4' energy: -102.122 flat angles P-C4'-P energy: -65.789 tors. eta vs tors. theta energy: -130.628 Dist. restrs. and SS energy: 39.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1382.620788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.620788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.908887 (E_RNA) where: Base-Base interactions energy: -952.481 where: short stacking energy: -410.686 Base-Backbone interact. energy: 1.189 local terms energy: -472.616956 where: bonds (distance) C4'-P energy: -92.897 bonds (distance) P-C4' energy: -90.634 flat angles C4'-P-C4' energy: -103.242 flat angles P-C4'-P energy: -62.423 tors. eta vs tors. theta energy: -123.421 Dist. restrs. and SS energy: 41.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1389.508409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.508409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.040521 (E_RNA) where: Base-Base interactions energy: -965.857 where: short stacking energy: -420.989 Base-Backbone interact. energy: -0.910 local terms energy: -466.273674 where: bonds (distance) C4'-P energy: -83.858 bonds (distance) P-C4' energy: -98.102 flat angles C4'-P-C4' energy: -98.711 flat angles P-C4'-P energy: -64.871 tors. eta vs tors. theta energy: -120.733 Dist. restrs. and SS energy: 43.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1307.368098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.368098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.088137 (E_RNA) where: Base-Base interactions energy: -919.034 where: short stacking energy: -379.677 Base-Backbone interact. energy: -0.905 local terms energy: -432.148679 where: bonds (distance) C4'-P energy: -82.324 bonds (distance) P-C4' energy: -69.112 flat angles C4'-P-C4' energy: -96.077 flat angles P-C4'-P energy: -63.766 tors. eta vs tors. theta energy: -120.870 Dist. restrs. and SS energy: 44.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1280.771472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.771472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.214609 (E_RNA) where: Base-Base interactions energy: -916.450 where: short stacking energy: -400.458 Base-Backbone interact. energy: 1.854 local terms energy: -413.618748 where: bonds (distance) C4'-P energy: -82.938 bonds (distance) P-C4' energy: -70.578 flat angles C4'-P-C4' energy: -80.816 flat angles P-C4'-P energy: -61.363 tors. eta vs tors. theta energy: -117.923 Dist. restrs. and SS energy: 47.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1203.928708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.928708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.204801 (E_RNA) where: Base-Base interactions energy: -854.261 where: short stacking energy: -349.533 Base-Backbone interact. energy: -1.505 local terms energy: -395.438041 where: bonds (distance) C4'-P energy: -67.293 bonds (distance) P-C4' energy: -91.582 flat angles C4'-P-C4' energy: -84.151 flat angles P-C4'-P energy: -51.187 tors. eta vs tors. theta energy: -101.225 Dist. restrs. and SS energy: 47.276 (S_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: 380 Temperature: 1.300000 Total energy: -1109.062562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.062562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.839062 (E_RNA) where: Base-Base interactions energy: -770.577 where: short stacking energy: -325.437 Base-Backbone interact. energy: -1.137 local terms energy: -380.124995 where: bonds (distance) C4'-P energy: -76.596 bonds (distance) P-C4' energy: -65.986 flat angles C4'-P-C4' energy: -77.351 flat angles P-C4'-P energy: -57.078 tors. eta vs tors. theta energy: -103.114 Dist. restrs. and SS energy: 42.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1071.443607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.443607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.449954 (E_RNA) where: Base-Base interactions energy: -753.490 where: short stacking energy: -298.572 Base-Backbone interact. energy: 0.290 local terms energy: -362.249798 where: bonds (distance) C4'-P energy: -65.871 bonds (distance) P-C4' energy: -72.903 flat angles C4'-P-C4' energy: -96.824 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -87.343 Dist. restrs. and SS energy: 44.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1517.290695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.290695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.127640 (E_RNA) where: Base-Base interactions energy: -1066.493 where: short stacking energy: -431.641 Base-Backbone interact. energy: -1.373 local terms energy: -493.261748 where: bonds (distance) C4'-P energy: -85.637 bonds (distance) P-C4' energy: -94.659 flat angles C4'-P-C4' energy: -102.741 flat angles P-C4'-P energy: -72.356 tors. eta vs tors. theta energy: -137.869 Dist. restrs. and SS energy: 43.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1475.202235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.202235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.295548 (E_RNA) where: Base-Base interactions energy: -1035.681 where: short stacking energy: -455.352 Base-Backbone interact. energy: -1.147 local terms energy: -480.467739 where: bonds (distance) C4'-P energy: -80.620 bonds (distance) P-C4' energy: -90.951 flat angles C4'-P-C4' energy: -97.792 flat angles P-C4'-P energy: -76.761 tors. eta vs tors. theta energy: -134.344 Dist. restrs. and SS energy: 42.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1436.053829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.053829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.714811 (E_RNA) where: Base-Base interactions energy: -1006.579 where: short stacking energy: -435.242 Base-Backbone interact. energy: -0.664 local terms energy: -472.471293 where: bonds (distance) C4'-P energy: -86.893 bonds (distance) P-C4' energy: -84.580 flat angles C4'-P-C4' energy: -102.631 flat angles P-C4'-P energy: -61.837 tors. eta vs tors. theta energy: -136.529 Dist. restrs. and SS energy: 43.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1399.639647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.639647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.545094 (E_RNA) where: Base-Base interactions energy: -963.853 where: short stacking energy: -413.501 Base-Backbone interact. energy: 0.027 local terms energy: -479.718843 where: bonds (distance) C4'-P energy: -90.941 bonds (distance) P-C4' energy: -88.604 flat angles C4'-P-C4' energy: -101.085 flat angles P-C4'-P energy: -68.290 tors. eta vs tors. theta energy: -130.798 Dist. restrs. and SS energy: 43.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1360.368936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.368936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.713713 (E_RNA) where: Base-Base interactions energy: -962.242 where: short stacking energy: -398.472 Base-Backbone interact. energy: 0.753 local terms energy: -443.225001 where: bonds (distance) C4'-P energy: -87.514 bonds (distance) P-C4' energy: -73.779 flat angles C4'-P-C4' energy: -88.519 flat angles P-C4'-P energy: -66.484 tors. eta vs tors. theta energy: -126.929 Dist. restrs. and SS energy: 44.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1317.065354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.065354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.643577 (E_RNA) where: Base-Base interactions energy: -941.409 where: short stacking energy: -400.298 Base-Backbone interact. energy: -0.345 local terms energy: -421.890422 where: bonds (distance) C4'-P energy: -79.714 bonds (distance) P-C4' energy: -77.022 flat angles C4'-P-C4' energy: -95.418 flat angles P-C4'-P energy: -52.635 tors. eta vs tors. theta energy: -117.101 Dist. restrs. and SS energy: 46.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1262.694882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.694882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.182631 (E_RNA) where: Base-Base interactions energy: -907.818 where: short stacking energy: -383.205 Base-Backbone interact. energy: -0.568 local terms energy: -395.795804 where: bonds (distance) C4'-P energy: -84.219 bonds (distance) P-C4' energy: -58.021 flat angles C4'-P-C4' energy: -87.015 flat angles P-C4'-P energy: -54.979 tors. eta vs tors. theta energy: -111.562 Dist. restrs. and SS energy: 41.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1219.380784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.380784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.633601 (E_RNA) where: Base-Base interactions energy: -870.607 where: short stacking energy: -361.046 Base-Backbone interact. energy: 1.122 local terms energy: -395.149163 where: bonds (distance) C4'-P energy: -73.495 bonds (distance) P-C4' energy: -79.353 flat angles C4'-P-C4' energy: -85.676 flat angles P-C4'-P energy: -45.592 tors. eta vs tors. theta energy: -111.034 Dist. restrs. and SS energy: 45.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1107.551063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.551063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.340292 (E_RNA) where: Base-Base interactions energy: -779.506 where: short stacking energy: -328.748 Base-Backbone interact. energy: 0.468 local terms energy: -372.301727 where: bonds (distance) C4'-P energy: -61.706 bonds (distance) P-C4' energy: -86.999 flat angles C4'-P-C4' energy: -80.790 flat angles P-C4'-P energy: -56.974 tors. eta vs tors. theta energy: -85.832 Dist. restrs. and SS energy: 43.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1011.560077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.560077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.364798 (E_RNA) where: Base-Base interactions energy: -713.649 where: short stacking energy: -292.893 Base-Backbone interact. energy: -1.844 local terms energy: -340.871290 where: bonds (distance) C4'-P energy: -78.372 bonds (distance) P-C4' energy: -68.221 flat angles C4'-P-C4' energy: -82.919 flat angles P-C4'-P energy: -54.312 tors. eta vs tors. theta energy: -57.046 Dist. restrs. and SS energy: 44.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1539.697203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.697203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.660348 (E_RNA) where: Base-Base interactions energy: -1078.320 where: short stacking energy: -455.936 Base-Backbone interact. energy: -2.154 local terms energy: -501.186811 where: bonds (distance) C4'-P energy: -96.582 bonds (distance) P-C4' energy: -83.968 flat angles C4'-P-C4' energy: -102.181 flat angles P-C4'-P energy: -82.354 tors. eta vs tors. theta energy: -136.102 Dist. restrs. and SS energy: 41.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1466.941591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.941591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.421047 (E_RNA) where: Base-Base interactions energy: -1028.187 where: short stacking energy: -446.633 Base-Backbone interact. energy: 0.171 local terms energy: -487.404502 where: bonds (distance) C4'-P energy: -89.674 bonds (distance) P-C4' energy: -90.120 flat angles C4'-P-C4' energy: -101.485 flat angles P-C4'-P energy: -63.287 tors. eta vs tors. theta energy: -142.839 Dist. restrs. and SS energy: 48.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1419.076938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.076938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.600193 (E_RNA) where: Base-Base interactions energy: -988.582 where: short stacking energy: -419.653 Base-Backbone interact. energy: -1.263 local terms energy: -470.755288 where: bonds (distance) C4'-P energy: -90.511 bonds (distance) P-C4' energy: -83.412 flat angles C4'-P-C4' energy: -99.550 flat angles P-C4'-P energy: -66.834 tors. eta vs tors. theta energy: -130.449 Dist. restrs. and SS energy: 41.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1378.941148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.941148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.171360 (E_RNA) where: Base-Base interactions energy: -950.404 where: short stacking energy: -387.711 Base-Backbone interact. energy: -2.821 local terms energy: -463.946229 where: bonds (distance) C4'-P energy: -94.742 bonds (distance) P-C4' energy: -83.920 flat angles C4'-P-C4' energy: -96.785 flat angles P-C4'-P energy: -60.697 tors. eta vs tors. theta energy: -127.802 Dist. restrs. and SS energy: 38.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1381.124914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.124914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.195284 (E_RNA) where: Base-Base interactions energy: -983.694 where: short stacking energy: -424.253 Base-Backbone interact. energy: -0.357 local terms energy: -443.144973 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -77.848 flat angles C4'-P-C4' energy: -82.140 flat angles P-C4'-P energy: -68.573 tors. eta vs tors. theta energy: -129.085 Dist. restrs. and SS energy: 46.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1297.850894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.850894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.072302 (E_RNA) where: Base-Base interactions energy: -908.080 where: short stacking energy: -384.231 Base-Backbone interact. energy: -2.000 local terms energy: -430.992157 where: bonds (distance) C4'-P energy: -70.305 bonds (distance) P-C4' energy: -95.771 flat angles C4'-P-C4' energy: -85.695 flat angles P-C4'-P energy: -58.671 tors. eta vs tors. theta energy: -120.551 Dist. restrs. and SS energy: 43.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1266.006882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.006882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.929643 (E_RNA) where: Base-Base interactions energy: -897.952 where: short stacking energy: -365.016 Base-Backbone interact. energy: -0.191 local terms energy: -415.786729 where: bonds (distance) C4'-P energy: -80.846 bonds (distance) P-C4' energy: -70.850 flat angles C4'-P-C4' energy: -93.411 flat angles P-C4'-P energy: -60.614 tors. eta vs tors. theta energy: -110.066 Dist. restrs. and SS energy: 47.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1252.734125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.734125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.206630 (E_RNA) where: Base-Base interactions energy: -898.809 where: short stacking energy: -383.277 Base-Backbone interact. energy: -0.216 local terms energy: -397.181951 where: bonds (distance) C4'-P energy: -81.279 bonds (distance) P-C4' energy: -58.237 flat angles C4'-P-C4' energy: -90.058 flat angles P-C4'-P energy: -58.161 tors. eta vs tors. theta energy: -109.447 Dist. restrs. and SS energy: 43.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1128.888476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.888476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.242867 (E_RNA) where: Base-Base interactions energy: -775.404 where: short stacking energy: -321.987 Base-Backbone interact. energy: 4.801 local terms energy: -404.639466 where: bonds (distance) C4'-P energy: -89.859 bonds (distance) P-C4' energy: -71.625 flat angles C4'-P-C4' energy: -85.897 flat angles P-C4'-P energy: -58.870 tors. eta vs tors. theta energy: -98.389 Dist. restrs. and SS energy: 46.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1035.431273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.431273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.860506 (E_RNA) where: Base-Base interactions energy: -741.144 where: short stacking energy: -309.018 Base-Backbone interact. energy: -1.827 local terms energy: -341.889924 where: bonds (distance) C4'-P energy: -71.865 bonds (distance) P-C4' energy: -64.725 flat angles C4'-P-C4' energy: -72.154 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -95.786 Dist. restrs. and SS energy: 49.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1516.011279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.011279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.137376 (E_RNA) where: Base-Base interactions energy: -1076.623 where: short stacking energy: -445.045 Base-Backbone interact. energy: 0.325 local terms energy: -485.839862 where: bonds (distance) C4'-P energy: -91.081 bonds (distance) P-C4' energy: -92.579 flat angles C4'-P-C4' energy: -99.196 flat angles P-C4'-P energy: -66.695 tors. eta vs tors. theta energy: -136.288 Dist. restrs. and SS energy: 46.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1451.349790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.349790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.240330 (E_RNA) where: Base-Base interactions energy: -1011.960 where: short stacking energy: -436.968 Base-Backbone interact. energy: -0.648 local terms energy: -482.631544 where: bonds (distance) C4'-P energy: -82.830 bonds (distance) P-C4' energy: -85.876 flat angles C4'-P-C4' energy: -102.235 flat angles P-C4'-P energy: -68.149 tors. eta vs tors. theta energy: -143.543 Dist. restrs. and SS energy: 43.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1414.455631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.455631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.184510 (E_RNA) where: Base-Base interactions energy: -1001.785 where: short stacking energy: -427.468 Base-Backbone interact. energy: -0.523 local terms energy: -454.876268 where: bonds (distance) C4'-P energy: -74.338 bonds (distance) P-C4' energy: -91.867 flat angles C4'-P-C4' energy: -104.717 flat angles P-C4'-P energy: -65.187 tors. eta vs tors. theta energy: -118.767 Dist. restrs. and SS energy: 42.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1398.120416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.120416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.200012 (E_RNA) where: Base-Base interactions energy: -992.779 where: short stacking energy: -429.785 Base-Backbone interact. energy: -2.008 local terms energy: -452.413133 where: bonds (distance) C4'-P energy: -82.678 bonds (distance) P-C4' energy: -82.944 flat angles C4'-P-C4' energy: -89.874 flat angles P-C4'-P energy: -62.868 tors. eta vs tors. theta energy: -134.051 Dist. restrs. and SS energy: 49.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1356.255495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.255495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.071479 (E_RNA) where: Base-Base interactions energy: -952.040 where: short stacking energy: -402.790 Base-Backbone interact. energy: -1.329 local terms energy: -448.702343 where: bonds (distance) C4'-P energy: -82.123 bonds (distance) P-C4' energy: -95.954 flat angles C4'-P-C4' energy: -97.513 flat angles P-C4'-P energy: -52.328 tors. eta vs tors. theta energy: -120.785 Dist. restrs. and SS energy: 45.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1293.344369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.344369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.674516 (E_RNA) where: Base-Base interactions energy: -906.378 where: short stacking energy: -383.643 Base-Backbone interact. energy: -1.072 local terms energy: -429.224057 where: bonds (distance) C4'-P energy: -100.376 bonds (distance) P-C4' energy: -90.955 flat angles C4'-P-C4' energy: -81.298 flat angles P-C4'-P energy: -57.304 tors. eta vs tors. theta energy: -99.292 Dist. restrs. and SS energy: 43.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1262.167132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.167132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.369155 (E_RNA) where: Base-Base interactions energy: -878.517 where: short stacking energy: -376.357 Base-Backbone interact. energy: 2.014 local terms energy: -434.865814 where: bonds (distance) C4'-P energy: -72.156 bonds (distance) P-C4' energy: -89.689 flat angles C4'-P-C4' energy: -95.364 flat angles P-C4'-P energy: -54.640 tors. eta vs tors. theta energy: -123.016 Dist. restrs. and SS energy: 49.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1232.431379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.431379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.261479 (E_RNA) where: Base-Base interactions energy: -903.019 where: short stacking energy: -374.577 Base-Backbone interact. energy: -1.210 local terms energy: -373.031617 where: bonds (distance) C4'-P energy: -68.120 bonds (distance) P-C4' energy: -78.250 flat angles C4'-P-C4' energy: -85.437 flat angles P-C4'-P energy: -39.896 tors. eta vs tors. theta energy: -101.328 Dist. restrs. and SS energy: 44.830 (S_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: -1093.162677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.162677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.085981 (E_RNA) where: Base-Base interactions energy: -773.924 where: short stacking energy: -328.208 Base-Backbone interact. energy: -3.310 local terms energy: -368.852427 where: bonds (distance) C4'-P energy: -68.397 bonds (distance) P-C4' energy: -66.058 flat angles C4'-P-C4' energy: -93.499 flat angles P-C4'-P energy: -55.869 tors. eta vs tors. theta energy: -85.029 Dist. restrs. and SS energy: 52.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1032.290619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.290619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.466918 (E_RNA) where: Base-Base interactions energy: -744.085 where: short stacking energy: -299.205 Base-Backbone interact. energy: -1.257 local terms energy: -340.124339 where: bonds (distance) C4'-P energy: -60.723 bonds (distance) P-C4' energy: -86.721 flat angles C4'-P-C4' energy: -81.222 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -78.555 Dist. restrs. and SS energy: 53.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1518.038363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.038363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.062458 (E_RNA) where: Base-Base interactions energy: -1061.589 where: short stacking energy: -446.419 Base-Backbone interact. energy: -0.222 local terms energy: -501.252112 where: bonds (distance) C4'-P energy: -81.748 bonds (distance) P-C4' energy: -99.918 flat angles C4'-P-C4' energy: -104.228 flat angles P-C4'-P energy: -81.553 tors. eta vs tors. theta energy: -133.805 Dist. restrs. and SS energy: 45.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1478.329154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.329154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.031883 (E_RNA) where: Base-Base interactions energy: -1043.843 where: short stacking energy: -452.542 Base-Backbone interact. energy: -2.206 local terms energy: -475.982719 where: bonds (distance) C4'-P energy: -89.688 bonds (distance) P-C4' energy: -80.762 flat angles C4'-P-C4' energy: -101.430 flat angles P-C4'-P energy: -63.738 tors. eta vs tors. theta energy: -140.364 Dist. restrs. and SS energy: 43.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1413.747471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.747471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.133003 (E_RNA) where: Base-Base interactions energy: -993.622 where: short stacking energy: -424.878 Base-Backbone interact. energy: -2.856 local terms energy: -463.655390 where: bonds (distance) C4'-P energy: -73.660 bonds (distance) P-C4' energy: -81.587 flat angles C4'-P-C4' energy: -107.843 flat angles P-C4'-P energy: -71.215 tors. eta vs tors. theta energy: -129.350 Dist. restrs. and SS energy: 46.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1397.700547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.700547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.439046 (E_RNA) where: Base-Base interactions energy: -981.470 where: short stacking energy: -401.073 Base-Backbone interact. energy: 4.095 local terms energy: -466.064125 where: bonds (distance) C4'-P energy: -92.808 bonds (distance) P-C4' energy: -92.517 flat angles C4'-P-C4' energy: -94.679 flat angles P-C4'-P energy: -55.838 tors. eta vs tors. theta energy: -130.222 Dist. restrs. and SS energy: 45.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1348.889848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.889848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.718589 (E_RNA) where: Base-Base interactions energy: -930.700 where: short stacking energy: -388.551 Base-Backbone interact. energy: 1.481 local terms energy: -460.499327 where: bonds (distance) C4'-P energy: -83.107 bonds (distance) P-C4' energy: -87.856 flat angles C4'-P-C4' energy: -96.600 flat angles P-C4'-P energy: -72.967 tors. eta vs tors. theta energy: -119.969 Dist. restrs. and SS energy: 40.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1290.272793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.272793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.675188 (E_RNA) where: Base-Base interactions energy: -896.152 where: short stacking energy: -370.939 Base-Backbone interact. energy: -1.589 local terms energy: -435.933999 where: bonds (distance) C4'-P energy: -85.177 bonds (distance) P-C4' energy: -73.992 flat angles C4'-P-C4' energy: -95.898 flat angles P-C4'-P energy: -57.438 tors. eta vs tors. theta energy: -123.428 Dist. restrs. and SS energy: 43.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1278.695316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.695316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.921878 (E_RNA) where: Base-Base interactions energy: -886.002 where: short stacking energy: -359.307 Base-Backbone interact. energy: 0.784 local terms energy: -435.703123 where: bonds (distance) C4'-P energy: -69.194 bonds (distance) P-C4' energy: -90.100 flat angles C4'-P-C4' energy: -94.210 flat angles P-C4'-P energy: -64.000 tors. eta vs tors. theta energy: -118.199 Dist. restrs. and SS energy: 42.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1236.948194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.948194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.796237 (E_RNA) where: Base-Base interactions energy: -904.491 where: short stacking energy: -380.474 Base-Backbone interact. energy: -1.518 local terms energy: -380.787518 where: bonds (distance) C4'-P energy: -63.518 bonds (distance) P-C4' energy: -69.349 flat angles C4'-P-C4' energy: -90.439 flat angles P-C4'-P energy: -54.365 tors. eta vs tors. theta energy: -103.117 Dist. restrs. and SS energy: 49.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1068.340183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.340183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.977876 (E_RNA) where: Base-Base interactions energy: -775.804 where: short stacking energy: -294.250 Base-Backbone interact. energy: 0.958 local terms energy: -339.132286 where: bonds (distance) C4'-P energy: -68.903 bonds (distance) P-C4' energy: -68.217 flat angles C4'-P-C4' energy: -80.214 flat angles P-C4'-P energy: -50.539 tors. eta vs tors. theta energy: -71.259 Dist. restrs. and SS energy: 45.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1097.252949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.252949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.079390 (E_RNA) where: Base-Base interactions energy: -798.137 where: short stacking energy: -329.385 Base-Backbone interact. energy: 1.540 local terms energy: -349.482087 where: bonds (distance) C4'-P energy: -61.325 bonds (distance) P-C4' energy: -70.528 flat angles C4'-P-C4' energy: -69.686 flat angles P-C4'-P energy: -55.261 tors. eta vs tors. theta energy: -92.682 Dist. restrs. and SS energy: 48.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1529.213754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.213754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.383392 (E_RNA) where: Base-Base interactions energy: -1082.386 where: short stacking energy: -460.029 Base-Backbone interact. energy: -3.833 local terms energy: -483.164688 where: bonds (distance) C4'-P energy: -94.579 bonds (distance) P-C4' energy: -72.021 flat angles C4'-P-C4' energy: -105.577 flat angles P-C4'-P energy: -75.857 tors. eta vs tors. theta energy: -135.131 Dist. restrs. and SS energy: 40.170 (S_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: 385 Temperature: 0.950000 Total energy: -1485.677350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.677350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.884328 (E_RNA) where: Base-Base interactions energy: -1018.535 where: short stacking energy: -444.610 Base-Backbone interact. energy: -1.156 local terms energy: -513.193663 where: bonds (distance) C4'-P energy: -95.904 bonds (distance) P-C4' energy: -96.626 flat angles C4'-P-C4' energy: -107.869 flat angles P-C4'-P energy: -67.243 tors. eta vs tors. theta energy: -145.552 Dist. restrs. and SS energy: 47.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1421.951159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.951159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.151322 (E_RNA) where: Base-Base interactions energy: -996.690 where: short stacking energy: -435.135 Base-Backbone interact. energy: -1.778 local terms energy: -468.683253 where: bonds (distance) C4'-P energy: -88.576 bonds (distance) P-C4' energy: -81.698 flat angles C4'-P-C4' energy: -101.438 flat angles P-C4'-P energy: -69.654 tors. eta vs tors. theta energy: -127.316 Dist. restrs. and SS energy: 45.200 (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: 385 Temperature: 1.050000 Total energy: -1389.897174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.897174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.757433 (E_RNA) where: Base-Base interactions energy: -980.118 where: short stacking energy: -418.349 Base-Backbone interact. energy: -0.682 local terms energy: -448.957987 where: bonds (distance) C4'-P energy: -86.358 bonds (distance) P-C4' energy: -88.578 flat angles C4'-P-C4' energy: -95.913 flat angles P-C4'-P energy: -53.571 tors. eta vs tors. theta energy: -124.538 Dist. restrs. and SS energy: 39.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1352.789009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.789009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.932218 (E_RNA) where: Base-Base interactions energy: -965.015 where: short stacking energy: -419.483 Base-Backbone interact. energy: -2.924 local terms energy: -429.994125 where: bonds (distance) C4'-P energy: -71.324 bonds (distance) P-C4' energy: -74.326 flat angles C4'-P-C4' energy: -97.400 flat angles P-C4'-P energy: -65.888 tors. eta vs tors. theta energy: -121.055 Dist. restrs. and SS energy: 45.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1292.798412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.798412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.230880 (E_RNA) where: Base-Base interactions energy: -914.766 where: short stacking energy: -379.435 Base-Backbone interact. energy: 0.815 local terms energy: -424.279566 where: bonds (distance) C4'-P energy: -83.684 bonds (distance) P-C4' energy: -82.573 flat angles C4'-P-C4' energy: -73.910 flat angles P-C4'-P energy: -63.428 tors. eta vs tors. theta energy: -120.684 Dist. restrs. and SS energy: 45.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1246.185297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.185297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.083933 (E_RNA) where: Base-Base interactions energy: -876.813 where: short stacking energy: -358.049 Base-Backbone interact. energy: -1.267 local terms energy: -412.003963 where: bonds (distance) C4'-P energy: -64.847 bonds (distance) P-C4' energy: -68.740 flat angles C4'-P-C4' energy: -98.143 flat angles P-C4'-P energy: -69.472 tors. eta vs tors. theta energy: -110.801 Dist. restrs. and SS energy: 43.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1223.100475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.100475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.783510 (E_RNA) where: Base-Base interactions energy: -846.221 where: short stacking energy: -340.114 Base-Backbone interact. energy: -1.611 local terms energy: -423.951683 where: bonds (distance) C4'-P energy: -75.811 bonds (distance) P-C4' energy: -79.212 flat angles C4'-P-C4' energy: -97.288 flat angles P-C4'-P energy: -65.455 tors. eta vs tors. theta energy: -106.185 Dist. restrs. and SS energy: 48.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1077.060765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.060765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.984019 (E_RNA) where: Base-Base interactions energy: -777.064 where: short stacking energy: -302.823 Base-Backbone interact. energy: -3.221 local terms energy: -350.699188 where: bonds (distance) C4'-P energy: -71.345 bonds (distance) P-C4' energy: -73.494 flat angles C4'-P-C4' energy: -83.236 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -86.734 Dist. restrs. and SS energy: 53.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1110.408233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.408233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.707787 (E_RNA) where: Base-Base interactions energy: -793.424 where: short stacking energy: -326.536 Base-Backbone interact. energy: 5.152 local terms energy: -364.435143 where: bonds (distance) C4'-P energy: -67.713 bonds (distance) P-C4' energy: -67.384 flat angles C4'-P-C4' energy: -80.020 flat angles P-C4'-P energy: -52.920 tors. eta vs tors. theta energy: -96.398 Dist. restrs. and SS energy: 42.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1523.179153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.179153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.561814 (E_RNA) where: Base-Base interactions energy: -1072.197 where: short stacking energy: -475.426 Base-Backbone interact. energy: -1.434 local terms energy: -494.930979 where: bonds (distance) C4'-P energy: -95.026 bonds (distance) P-C4' energy: -82.888 flat angles C4'-P-C4' energy: -103.545 flat angles P-C4'-P energy: -68.825 tors. eta vs tors. theta energy: -144.647 Dist. restrs. and SS energy: 45.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1505.811611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.811611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.272990 (E_RNA) where: Base-Base interactions energy: -1066.544 where: short stacking energy: -421.106 Base-Backbone interact. energy: 3.195 local terms energy: -486.923664 where: bonds (distance) C4'-P energy: -82.337 bonds (distance) P-C4' energy: -94.375 flat angles C4'-P-C4' energy: -106.452 flat angles P-C4'-P energy: -66.995 tors. eta vs tors. theta energy: -136.764 Dist. restrs. and SS energy: 44.461 (S_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: 386 Temperature: 1.000000 Total energy: -1419.801374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.801374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.314257 (E_RNA) where: Base-Base interactions energy: -992.616 where: short stacking energy: -435.764 Base-Backbone interact. energy: 1.006 local terms energy: -471.704316 where: bonds (distance) C4'-P energy: -85.169 bonds (distance) P-C4' energy: -90.041 flat angles C4'-P-C4' energy: -95.052 flat angles P-C4'-P energy: -65.001 tors. eta vs tors. theta energy: -136.441 Dist. restrs. and SS energy: 43.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1398.834627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.834627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.340040 (E_RNA) where: Base-Base interactions energy: -977.281 where: short stacking energy: -419.791 Base-Backbone interact. energy: -1.920 local terms energy: -466.138150 where: bonds (distance) C4'-P energy: -88.450 bonds (distance) P-C4' energy: -84.424 flat angles C4'-P-C4' energy: -96.039 flat angles P-C4'-P energy: -71.180 tors. eta vs tors. theta energy: -126.045 Dist. restrs. and SS energy: 46.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1352.403222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.403222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.272091 (E_RNA) where: Base-Base interactions energy: -934.509 where: short stacking energy: -413.361 Base-Backbone interact. energy: -1.358 local terms energy: -470.405653 where: bonds (distance) C4'-P energy: -92.639 bonds (distance) P-C4' energy: -86.340 flat angles C4'-P-C4' energy: -100.744 flat angles P-C4'-P energy: -64.646 tors. eta vs tors. theta energy: -126.037 Dist. restrs. and SS energy: 53.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1278.174562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.174562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.675346 (E_RNA) where: Base-Base interactions energy: -898.612 where: short stacking energy: -380.997 Base-Backbone interact. energy: -0.186 local terms energy: -423.877090 where: bonds (distance) C4'-P energy: -81.933 bonds (distance) P-C4' energy: -78.822 flat angles C4'-P-C4' energy: -85.224 flat angles P-C4'-P energy: -63.683 tors. eta vs tors. theta energy: -114.214 Dist. restrs. and SS energy: 44.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1259.499969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.499969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.094045 (E_RNA) where: Base-Base interactions energy: -897.095 where: short stacking energy: -382.407 Base-Backbone interact. energy: 0.342 local terms energy: -404.340668 where: bonds (distance) C4'-P energy: -60.388 bonds (distance) P-C4' energy: -79.128 flat angles C4'-P-C4' energy: -96.349 flat angles P-C4'-P energy: -52.844 tors. eta vs tors. theta energy: -115.631 Dist. restrs. and SS energy: 41.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1216.875277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.875277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.193003 (E_RNA) where: Base-Base interactions energy: -869.807 where: short stacking energy: -347.353 Base-Backbone interact. energy: -0.708 local terms energy: -391.678271 where: bonds (distance) C4'-P energy: -67.763 bonds (distance) P-C4' energy: -80.989 flat angles C4'-P-C4' energy: -84.141 flat angles P-C4'-P energy: -54.593 tors. eta vs tors. theta energy: -104.191 Dist. restrs. and SS energy: 45.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1121.563022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.563022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.430829 (E_RNA) where: Base-Base interactions energy: -808.999 where: short stacking energy: -325.407 Base-Backbone interact. energy: -0.769 local terms energy: -353.662935 where: bonds (distance) C4'-P energy: -68.729 bonds (distance) P-C4' energy: -64.746 flat angles C4'-P-C4' energy: -79.857 flat angles P-C4'-P energy: -43.239 tors. eta vs tors. theta energy: -97.091 Dist. restrs. and SS energy: 41.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1050.264533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.264533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.506024 (E_RNA) where: Base-Base interactions energy: -730.697 where: short stacking energy: -303.937 Base-Backbone interact. energy: 1.043 local terms energy: -356.852294 where: bonds (distance) C4'-P energy: -73.017 bonds (distance) P-C4' energy: -63.802 flat angles C4'-P-C4' energy: -79.921 flat angles P-C4'-P energy: -52.520 tors. eta vs tors. theta energy: -87.593 Dist. restrs. and SS energy: 36.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1521.760683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.760683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.589721 (E_RNA) where: Base-Base interactions energy: -1060.579 where: short stacking energy: -463.542 Base-Backbone interact. energy: -1.684 local terms energy: -507.326984 where: bonds (distance) C4'-P energy: -90.320 bonds (distance) P-C4' energy: -78.346 flat angles C4'-P-C4' energy: -106.996 flat angles P-C4'-P energy: -80.588 tors. eta vs tors. theta energy: -151.077 Dist. restrs. and SS energy: 47.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1500.265427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.265427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.101108 (E_RNA) where: Base-Base interactions energy: -1050.259 where: short stacking energy: -446.528 Base-Backbone interact. energy: -1.973 local terms energy: -488.868792 where: bonds (distance) C4'-P energy: -86.283 bonds (distance) P-C4' energy: -86.302 flat angles C4'-P-C4' energy: -107.691 flat angles P-C4'-P energy: -66.902 tors. eta vs tors. theta energy: -141.690 Dist. restrs. and SS energy: 40.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1430.168285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.168285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.521368 (E_RNA) where: Base-Base interactions energy: -998.611 where: short stacking energy: -413.778 Base-Backbone interact. energy: -1.536 local terms energy: -473.374082 where: bonds (distance) C4'-P energy: -92.748 bonds (distance) P-C4' energy: -74.399 flat angles C4'-P-C4' energy: -108.148 flat angles P-C4'-P energy: -65.318 tors. eta vs tors. theta energy: -132.761 Dist. restrs. and SS energy: 43.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1393.942247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.942247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.713783 (E_RNA) where: Base-Base interactions energy: -978.772 where: short stacking energy: -405.544 Base-Backbone interact. energy: 1.102 local terms energy: -463.044027 where: bonds (distance) C4'-P energy: -81.229 bonds (distance) P-C4' energy: -90.662 flat angles C4'-P-C4' energy: -99.158 flat angles P-C4'-P energy: -72.912 tors. eta vs tors. theta energy: -119.083 Dist. restrs. and SS energy: 46.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1369.282985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.282985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.550027 (E_RNA) where: Base-Base interactions energy: -967.785 where: short stacking energy: -409.544 Base-Backbone interact. energy: -0.368 local terms energy: -445.396807 where: bonds (distance) C4'-P energy: -86.822 bonds (distance) P-C4' energy: -90.130 flat angles C4'-P-C4' energy: -87.864 flat angles P-C4'-P energy: -59.412 tors. eta vs tors. theta energy: -121.168 Dist. restrs. and SS energy: 44.267 (S_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: 387 Temperature: 1.150000 Total energy: -1321.073686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.073686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.793801 (E_RNA) where: Base-Base interactions energy: -929.636 where: short stacking energy: -397.759 Base-Backbone interact. energy: -1.205 local terms energy: -430.952750 where: bonds (distance) C4'-P energy: -79.203 bonds (distance) P-C4' energy: -85.844 flat angles C4'-P-C4' energy: -86.613 flat angles P-C4'-P energy: -59.311 tors. eta vs tors. theta energy: -119.983 Dist. restrs. and SS energy: 40.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1277.742974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.742974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.933232 (E_RNA) where: Base-Base interactions energy: -876.980 where: short stacking energy: -358.330 Base-Backbone interact. energy: 0.310 local terms energy: -444.263208 where: bonds (distance) C4'-P energy: -80.676 bonds (distance) P-C4' energy: -88.552 flat angles C4'-P-C4' energy: -101.284 flat angles P-C4'-P energy: -60.845 tors. eta vs tors. theta energy: -112.907 Dist. restrs. and SS energy: 43.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1217.213170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.213170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.025726 (E_RNA) where: Base-Base interactions energy: -865.974 where: short stacking energy: -358.356 Base-Backbone interact. energy: -0.021 local terms energy: -395.029875 where: bonds (distance) C4'-P energy: -81.208 bonds (distance) P-C4' energy: -65.102 flat angles C4'-P-C4' energy: -84.343 flat angles P-C4'-P energy: -59.625 tors. eta vs tors. theta energy: -104.752 Dist. restrs. and SS energy: 43.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1122.691039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.691039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.307868 (E_RNA) where: Base-Base interactions energy: -797.840 where: short stacking energy: -334.086 Base-Backbone interact. energy: 0.682 local terms energy: -373.149948 where: bonds (distance) C4'-P energy: -87.830 bonds (distance) P-C4' energy: -57.898 flat angles C4'-P-C4' energy: -80.449 flat angles P-C4'-P energy: -42.963 tors. eta vs tors. theta energy: -104.010 Dist. restrs. and SS energy: 47.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1093.435277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.435277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.966255 (E_RNA) where: Base-Base interactions energy: -783.160 where: short stacking energy: -328.160 Base-Backbone interact. energy: 1.033 local terms energy: -351.839893 where: bonds (distance) C4'-P energy: -63.061 bonds (distance) P-C4' energy: -77.833 flat angles C4'-P-C4' energy: -69.180 flat angles P-C4'-P energy: -45.067 tors. eta vs tors. theta energy: -96.698 Dist. restrs. and SS energy: 40.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1534.140761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.140761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.132277 (E_RNA) where: Base-Base interactions energy: -1095.490 where: short stacking energy: -454.403 Base-Backbone interact. energy: -0.088 local terms energy: -482.554698 where: bonds (distance) C4'-P energy: -84.228 bonds (distance) P-C4' energy: -91.039 flat angles C4'-P-C4' energy: -108.775 flat angles P-C4'-P energy: -60.873 tors. eta vs tors. theta energy: -137.640 Dist. restrs. and SS energy: 43.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1483.678263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.678263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.020328 (E_RNA) where: Base-Base interactions energy: -1031.030 where: short stacking energy: -432.914 Base-Backbone interact. energy: -2.528 local terms energy: -496.462638 where: bonds (distance) C4'-P energy: -83.481 bonds (distance) P-C4' energy: -107.546 flat angles C4'-P-C4' energy: -100.225 flat angles P-C4'-P energy: -69.732 tors. eta vs tors. theta energy: -135.479 Dist. restrs. and SS energy: 46.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1411.333758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.333758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.396501 (E_RNA) where: Base-Base interactions energy: -997.935 where: short stacking energy: -419.335 Base-Backbone interact. energy: -0.873 local terms energy: -458.588468 where: bonds (distance) C4'-P energy: -81.186 bonds (distance) P-C4' energy: -84.220 flat angles C4'-P-C4' energy: -93.459 flat angles P-C4'-P energy: -66.856 tors. eta vs tors. theta energy: -132.866 Dist. restrs. and SS energy: 46.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1399.419779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.419779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.955684 (E_RNA) where: Base-Base interactions energy: -979.660 where: short stacking energy: -393.297 Base-Backbone interact. energy: -1.563 local terms energy: -463.732405 where: bonds (distance) C4'-P energy: -84.214 bonds (distance) P-C4' energy: -92.189 flat angles C4'-P-C4' energy: -103.948 flat angles P-C4'-P energy: -55.236 tors. eta vs tors. theta energy: -128.146 Dist. restrs. and SS energy: 45.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1379.098887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.098887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.598434 (E_RNA) where: Base-Base interactions energy: -970.855 where: short stacking energy: -401.128 Base-Backbone interact. energy: -1.884 local terms energy: -448.859573 where: bonds (distance) C4'-P energy: -85.788 bonds (distance) P-C4' energy: -89.520 flat angles C4'-P-C4' energy: -92.856 flat angles P-C4'-P energy: -64.026 tors. eta vs tors. theta energy: -116.670 Dist. restrs. and SS energy: 42.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1306.335932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.335932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.048629 (E_RNA) where: Base-Base interactions energy: -933.910 where: short stacking energy: -401.497 Base-Backbone interact. energy: -2.260 local terms energy: -411.878320 where: bonds (distance) C4'-P energy: -74.467 bonds (distance) P-C4' energy: -81.696 flat angles C4'-P-C4' energy: -83.600 flat angles P-C4'-P energy: -56.171 tors. eta vs tors. theta energy: -115.944 Dist. restrs. and SS energy: 41.713 (S_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: 388 Temperature: 1.200000 Total energy: -1244.445021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.445021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.240668 (E_RNA) where: Base-Base interactions energy: -911.344 where: short stacking energy: -367.218 Base-Backbone interact. energy: 1.671 local terms energy: -380.567659 where: bonds (distance) C4'-P energy: -74.640 bonds (distance) P-C4' energy: -78.533 flat angles C4'-P-C4' energy: -70.161 flat angles P-C4'-P energy: -52.757 tors. eta vs tors. theta energy: -104.478 Dist. restrs. and SS energy: 45.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1204.981355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.981355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.485044 (E_RNA) where: Base-Base interactions energy: -839.213 where: short stacking energy: -367.052 Base-Backbone interact. energy: 0.599 local terms energy: -412.871716 where: bonds (distance) C4'-P energy: -76.872 bonds (distance) P-C4' energy: -80.931 flat angles C4'-P-C4' energy: -90.782 flat angles P-C4'-P energy: -53.037 tors. eta vs tors. theta energy: -111.250 Dist. restrs. and SS energy: 46.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1095.813430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.813430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.759073 (E_RNA) where: Base-Base interactions energy: -779.347 where: short stacking energy: -335.315 Base-Backbone interact. energy: -1.475 local terms energy: -356.936242 where: bonds (distance) C4'-P energy: -64.603 bonds (distance) P-C4' energy: -66.170 flat angles C4'-P-C4' energy: -80.768 flat angles P-C4'-P energy: -57.763 tors. eta vs tors. theta energy: -87.632 Dist. restrs. and SS energy: 41.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1094.285690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.285690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.826643 (E_RNA) where: Base-Base interactions energy: -776.058 where: short stacking energy: -326.886 Base-Backbone interact. energy: 0.909 local terms energy: -365.676885 where: bonds (distance) C4'-P energy: -61.433 bonds (distance) P-C4' energy: -83.935 flat angles C4'-P-C4' energy: -88.689 flat angles P-C4'-P energy: -37.833 tors. eta vs tors. theta energy: -93.787 Dist. restrs. and SS energy: 46.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1533.476936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.476936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.334102 (E_RNA) where: Base-Base interactions energy: -1091.212 where: short stacking energy: -452.837 Base-Backbone interact. energy: -3.135 local terms energy: -482.986728 where: bonds (distance) C4'-P energy: -82.682 bonds (distance) P-C4' energy: -90.548 flat angles C4'-P-C4' energy: -104.382 flat angles P-C4'-P energy: -70.220 tors. eta vs tors. theta energy: -135.154 Dist. restrs. and SS energy: 43.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1492.938589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.938589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.103659 (E_RNA) where: Base-Base interactions energy: -1029.750 where: short stacking energy: -437.410 Base-Backbone interact. energy: -4.165 local terms energy: -508.188514 where: bonds (distance) C4'-P energy: -89.627 bonds (distance) P-C4' energy: -90.603 flat angles C4'-P-C4' energy: -111.614 flat angles P-C4'-P energy: -72.080 tors. eta vs tors. theta energy: -144.264 Dist. restrs. and SS energy: 49.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1416.268233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.268233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.852950 (E_RNA) where: Base-Base interactions energy: -984.602 where: short stacking energy: -418.254 Base-Backbone interact. energy: -1.246 local terms energy: -473.004595 where: bonds (distance) C4'-P energy: -74.616 bonds (distance) P-C4' energy: -87.608 flat angles C4'-P-C4' energy: -107.555 flat angles P-C4'-P energy: -73.025 tors. eta vs tors. theta energy: -130.201 Dist. restrs. and SS energy: 42.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1387.383828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.383828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.618902 (E_RNA) where: Base-Base interactions energy: -963.168 where: short stacking energy: -408.690 Base-Backbone interact. energy: -2.665 local terms energy: -464.786312 where: bonds (distance) C4'-P energy: -69.013 bonds (distance) P-C4' energy: -99.064 flat angles C4'-P-C4' energy: -103.220 flat angles P-C4'-P energy: -64.951 tors. eta vs tors. theta energy: -128.538 Dist. restrs. and SS energy: 43.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1343.449612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.449612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.369388 (E_RNA) where: Base-Base interactions energy: -942.105 where: short stacking energy: -414.131 Base-Backbone interact. energy: -2.727 local terms energy: -443.537858 where: bonds (distance) C4'-P energy: -87.944 bonds (distance) P-C4' energy: -80.437 flat angles C4'-P-C4' energy: -93.446 flat angles P-C4'-P energy: -57.985 tors. eta vs tors. theta energy: -123.726 Dist. restrs. and SS energy: 44.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1314.823431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.823431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.168282 (E_RNA) where: Base-Base interactions energy: -946.707 where: short stacking energy: -400.347 Base-Backbone interact. energy: -1.956 local terms energy: -412.505451 where: bonds (distance) C4'-P energy: -74.804 bonds (distance) P-C4' energy: -81.693 flat angles C4'-P-C4' energy: -81.625 flat angles P-C4'-P energy: -51.801 tors. eta vs tors. theta energy: -122.582 Dist. restrs. and SS energy: 46.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1282.318819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.318819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.510270 (E_RNA) where: Base-Base interactions energy: -905.107 where: short stacking energy: -391.146 Base-Backbone interact. energy: 2.265 local terms energy: -424.668543 where: bonds (distance) C4'-P energy: -84.893 bonds (distance) P-C4' energy: -72.990 flat angles C4'-P-C4' energy: -84.426 flat angles P-C4'-P energy: -68.804 tors. eta vs tors. theta energy: -113.556 Dist. restrs. and SS energy: 45.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1240.172012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.172012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.665764 (E_RNA) where: Base-Base interactions energy: -884.899 where: short stacking energy: -370.651 Base-Backbone interact. energy: -0.998 local terms energy: -397.768399 where: bonds (distance) C4'-P energy: -76.393 bonds (distance) P-C4' energy: -59.910 flat angles C4'-P-C4' energy: -91.151 flat angles P-C4'-P energy: -52.423 tors. eta vs tors. theta energy: -117.892 Dist. restrs. and SS energy: 43.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1150.412789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.412789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.986277 (E_RNA) where: Base-Base interactions energy: -816.222 where: short stacking energy: -341.325 Base-Backbone interact. energy: -1.155 local terms energy: -371.608691 where: bonds (distance) C4'-P energy: -61.825 bonds (distance) P-C4' energy: -77.125 flat angles C4'-P-C4' energy: -81.441 flat angles P-C4'-P energy: -55.479 tors. eta vs tors. theta energy: -95.738 Dist. restrs. and SS energy: 38.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1122.460237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.460237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.534487 (E_RNA) where: Base-Base interactions energy: -795.094 where: short stacking energy: -334.030 Base-Backbone interact. energy: -0.730 local terms energy: -366.710646 where: bonds (distance) C4'-P energy: -68.097 bonds (distance) P-C4' energy: -68.341 flat angles C4'-P-C4' energy: -89.814 flat angles P-C4'-P energy: -43.503 tors. eta vs tors. theta energy: -96.955 Dist. restrs. and SS energy: 40.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1539.737130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.737130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.718244 (E_RNA) where: Base-Base interactions energy: -1077.278 where: short stacking energy: -440.081 Base-Backbone interact. energy: -2.487 local terms energy: -500.953578 where: bonds (distance) C4'-P energy: -95.410 bonds (distance) P-C4' energy: -91.159 flat angles C4'-P-C4' energy: -102.802 flat angles P-C4'-P energy: -74.086 tors. eta vs tors. theta energy: -137.497 Dist. restrs. and SS energy: 40.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1487.594293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.594293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.220792 (E_RNA) where: Base-Base interactions energy: -1041.281 where: short stacking energy: -432.919 Base-Backbone interact. energy: -2.640 local terms energy: -487.299936 where: bonds (distance) C4'-P energy: -78.785 bonds (distance) P-C4' energy: -92.576 flat angles C4'-P-C4' energy: -104.250 flat angles P-C4'-P energy: -77.159 tors. eta vs tors. theta energy: -134.530 Dist. restrs. and SS energy: 43.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1416.312973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.312973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.684722 (E_RNA) where: Base-Base interactions energy: -1002.488 where: short stacking energy: -416.300 Base-Backbone interact. energy: -2.061 local terms energy: -456.135451 where: bonds (distance) C4'-P energy: -77.725 bonds (distance) P-C4' energy: -87.624 flat angles C4'-P-C4' energy: -98.554 flat angles P-C4'-P energy: -64.106 tors. eta vs tors. theta energy: -128.126 Dist. restrs. and SS energy: 44.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1379.133015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.133015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.919206 (E_RNA) where: Base-Base interactions energy: -963.373 where: short stacking energy: -404.215 Base-Backbone interact. energy: 1.075 local terms energy: -458.621274 where: bonds (distance) C4'-P energy: -77.791 bonds (distance) P-C4' energy: -93.604 flat angles C4'-P-C4' energy: -89.361 flat angles P-C4'-P energy: -75.634 tors. eta vs tors. theta energy: -122.231 Dist. restrs. and SS energy: 41.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1369.038251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.038251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.001766 (E_RNA) where: Base-Base interactions energy: -973.123 where: short stacking energy: -399.118 Base-Backbone interact. energy: 5.770 local terms energy: -447.648505 where: bonds (distance) C4'-P energy: -78.727 bonds (distance) P-C4' energy: -91.445 flat angles C4'-P-C4' energy: -86.045 flat angles P-C4'-P energy: -58.371 tors. eta vs tors. theta energy: -133.061 Dist. restrs. and SS energy: 45.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1319.417053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.417053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.365342 (E_RNA) where: Base-Base interactions energy: -930.800 where: short stacking energy: -387.434 Base-Backbone interact. energy: -1.636 local terms energy: -429.929471 where: bonds (distance) C4'-P energy: -67.860 bonds (distance) P-C4' energy: -82.713 flat angles C4'-P-C4' energy: -104.885 flat angles P-C4'-P energy: -62.176 tors. eta vs tors. theta energy: -112.295 Dist. restrs. and SS energy: 42.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1292.813294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.813294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.433143 (E_RNA) where: Base-Base interactions energy: -922.496 where: short stacking energy: -395.484 Base-Backbone interact. energy: -1.116 local terms energy: -418.821528 where: bonds (distance) C4'-P energy: -69.712 bonds (distance) P-C4' energy: -80.264 flat angles C4'-P-C4' energy: -83.590 flat angles P-C4'-P energy: -56.607 tors. eta vs tors. theta energy: -128.649 Dist. restrs. and SS energy: 49.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1246.227798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.227798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.176485 (E_RNA) where: Base-Base interactions energy: -881.885 where: short stacking energy: -381.007 Base-Backbone interact. energy: -0.618 local terms energy: -412.673556 where: bonds (distance) C4'-P energy: -66.881 bonds (distance) P-C4' energy: -80.793 flat angles C4'-P-C4' energy: -90.545 flat angles P-C4'-P energy: -55.364 tors. eta vs tors. theta energy: -119.091 Dist. restrs. and SS energy: 48.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1141.651264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.651264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.066915 (E_RNA) where: Base-Base interactions energy: -815.525 where: short stacking energy: -325.543 Base-Backbone interact. energy: 3.026 local terms energy: -374.568591 where: bonds (distance) C4'-P energy: -62.967 bonds (distance) P-C4' energy: -73.307 flat angles C4'-P-C4' energy: -75.231 flat angles P-C4'-P energy: -70.248 tors. eta vs tors. theta energy: -92.815 Dist. restrs. and SS energy: 45.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1026.346985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.346985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.474324 (E_RNA) where: Base-Base interactions energy: -715.622 where: short stacking energy: -291.139 Base-Backbone interact. energy: 0.290 local terms energy: -360.142366 where: bonds (distance) C4'-P energy: -75.174 bonds (distance) P-C4' energy: -77.391 flat angles C4'-P-C4' energy: -83.372 flat angles P-C4'-P energy: -40.634 tors. eta vs tors. theta energy: -83.572 Dist. restrs. and SS energy: 49.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1544.087131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.087131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.096737 (E_RNA) where: Base-Base interactions energy: -1086.352 where: short stacking energy: -464.831 Base-Backbone interact. energy: -1.030 local terms energy: -498.714699 where: bonds (distance) C4'-P energy: -83.067 bonds (distance) P-C4' energy: -88.393 flat angles C4'-P-C4' energy: -108.347 flat angles P-C4'-P energy: -70.539 tors. eta vs tors. theta energy: -148.368 Dist. restrs. and SS energy: 42.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1484.061487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.061487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.934304 (E_RNA) where: Base-Base interactions energy: -1045.058 where: short stacking energy: -450.205 Base-Backbone interact. energy: 2.179 local terms energy: -487.055265 where: bonds (distance) C4'-P energy: -83.264 bonds (distance) P-C4' energy: -92.847 flat angles C4'-P-C4' energy: -98.195 flat angles P-C4'-P energy: -67.384 tors. eta vs tors. theta energy: -145.365 Dist. restrs. and SS energy: 45.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1446.643070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.643070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.171634 (E_RNA) where: Base-Base interactions energy: -1028.626 where: short stacking energy: -439.456 Base-Backbone interact. energy: -0.509 local terms energy: -462.037075 where: bonds (distance) C4'-P energy: -81.688 bonds (distance) P-C4' energy: -81.082 flat angles C4'-P-C4' energy: -100.543 flat angles P-C4'-P energy: -69.099 tors. eta vs tors. theta energy: -129.625 Dist. restrs. and SS energy: 44.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1413.639976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.639976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.365693 (E_RNA) where: Base-Base interactions energy: -988.108 where: short stacking energy: -439.981 Base-Backbone interact. energy: -1.407 local terms energy: -467.850774 where: bonds (distance) C4'-P energy: -84.990 bonds (distance) P-C4' energy: -88.755 flat angles C4'-P-C4' energy: -96.995 flat angles P-C4'-P energy: -62.373 tors. eta vs tors. theta energy: -134.739 Dist. restrs. and SS energy: 43.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1351.249701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.249701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.561359 (E_RNA) where: Base-Base interactions energy: -934.989 where: short stacking energy: -414.885 Base-Backbone interact. energy: -2.535 local terms energy: -454.037400 where: bonds (distance) C4'-P energy: -86.491 bonds (distance) P-C4' energy: -74.008 flat angles C4'-P-C4' energy: -94.664 flat angles P-C4'-P energy: -65.174 tors. eta vs tors. theta energy: -133.700 Dist. restrs. and SS energy: 40.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1299.399121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.399121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.736384 (E_RNA) where: Base-Base interactions energy: -906.791 where: short stacking energy: -399.537 Base-Backbone interact. energy: -0.143 local terms energy: -438.802974 where: bonds (distance) C4'-P energy: -75.961 bonds (distance) P-C4' energy: -76.911 flat angles C4'-P-C4' energy: -94.933 flat angles P-C4'-P energy: -66.000 tors. eta vs tors. theta energy: -124.998 Dist. restrs. and SS energy: 46.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1272.137936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.137936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.005593 (E_RNA) where: Base-Base interactions energy: -916.473 where: short stacking energy: -396.090 Base-Backbone interact. energy: -0.783 local terms energy: -403.750281 where: bonds (distance) C4'-P energy: -69.290 bonds (distance) P-C4' energy: -79.378 flat angles C4'-P-C4' energy: -94.515 flat angles P-C4'-P energy: -42.122 tors. eta vs tors. theta energy: -118.446 Dist. restrs. and SS energy: 48.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1231.395039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.395039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.576379 (E_RNA) where: Base-Base interactions energy: -884.394 where: short stacking energy: -362.591 Base-Backbone interact. energy: 1.027 local terms energy: -399.210013 where: bonds (distance) C4'-P energy: -59.131 bonds (distance) P-C4' energy: -78.984 flat angles C4'-P-C4' energy: -77.716 flat angles P-C4'-P energy: -66.837 tors. eta vs tors. theta energy: -116.543 Dist. restrs. and SS energy: 51.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1113.213059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.213059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.354959 (E_RNA) where: Base-Base interactions energy: -793.233 where: short stacking energy: -315.311 Base-Backbone interact. energy: -0.589 local terms energy: -374.533448 where: bonds (distance) C4'-P energy: -76.596 bonds (distance) P-C4' energy: -75.480 flat angles C4'-P-C4' energy: -82.230 flat angles P-C4'-P energy: -55.772 tors. eta vs tors. theta energy: -84.455 Dist. restrs. and SS energy: 55.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1073.151669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.151669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.012393 (E_RNA) where: Base-Base interactions energy: -731.977 where: short stacking energy: -313.977 Base-Backbone interact. energy: 0.859 local terms energy: -384.894553 where: bonds (distance) C4'-P energy: -75.952 bonds (distance) P-C4' energy: -86.364 flat angles C4'-P-C4' energy: -77.963 flat angles P-C4'-P energy: -46.601 tors. eta vs tors. theta energy: -98.014 Dist. restrs. and SS energy: 42.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1538.081009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.081009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.606175 (E_RNA) where: Base-Base interactions energy: -1071.346 where: short stacking energy: -438.445 Base-Backbone interact. energy: -0.488 local terms energy: -509.771945 where: bonds (distance) C4'-P energy: -101.253 bonds (distance) P-C4' energy: -90.961 flat angles C4'-P-C4' energy: -102.762 flat angles P-C4'-P energy: -72.526 tors. eta vs tors. theta energy: -142.270 Dist. restrs. and SS energy: 43.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1452.665910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.665910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.671344 (E_RNA) where: Base-Base interactions energy: -1033.903 where: short stacking energy: -454.076 Base-Backbone interact. energy: -1.657 local terms energy: -462.110993 where: bonds (distance) C4'-P energy: -82.329 bonds (distance) P-C4' energy: -82.101 flat angles C4'-P-C4' energy: -98.607 flat angles P-C4'-P energy: -67.764 tors. eta vs tors. theta energy: -131.310 Dist. restrs. and SS energy: 45.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1428.648495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.648495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.147067 (E_RNA) where: Base-Base interactions energy: -1017.903 where: short stacking energy: -441.681 Base-Backbone interact. energy: 2.799 local terms energy: -457.043414 where: bonds (distance) C4'-P energy: -97.520 bonds (distance) P-C4' energy: -80.465 flat angles C4'-P-C4' energy: -96.777 flat angles P-C4'-P energy: -54.734 tors. eta vs tors. theta energy: -127.547 Dist. restrs. and SS energy: 43.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1391.235531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.235531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.659309 (E_RNA) where: Base-Base interactions energy: -985.942 where: short stacking energy: -408.232 Base-Backbone interact. energy: -0.403 local terms energy: -449.315088 where: bonds (distance) C4'-P energy: -80.984 bonds (distance) P-C4' energy: -84.423 flat angles C4'-P-C4' energy: -100.408 flat angles P-C4'-P energy: -63.685 tors. eta vs tors. theta energy: -119.815 Dist. restrs. and SS energy: 44.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1367.595397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.595397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.432093 (E_RNA) where: Base-Base interactions energy: -966.671 where: short stacking energy: -407.102 Base-Backbone interact. energy: -2.846 local terms energy: -438.915701 where: bonds (distance) C4'-P energy: -66.492 bonds (distance) P-C4' energy: -85.214 flat angles C4'-P-C4' energy: -104.301 flat angles P-C4'-P energy: -54.048 tors. eta vs tors. theta energy: -128.861 Dist. restrs. and SS energy: 40.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1309.671869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.671869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.588743 (E_RNA) where: Base-Base interactions energy: -943.744 where: short stacking energy: -389.959 Base-Backbone interact. energy: -2.103 local terms energy: -418.741586 where: bonds (distance) C4'-P energy: -71.286 bonds (distance) P-C4' energy: -79.132 flat angles C4'-P-C4' energy: -98.192 flat angles P-C4'-P energy: -59.467 tors. eta vs tors. theta energy: -110.665 Dist. restrs. and SS energy: 54.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1277.363470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.363470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.297845 (E_RNA) where: Base-Base interactions energy: -913.193 where: short stacking energy: -394.594 Base-Backbone interact. energy: -0.552 local terms energy: -411.553332 where: bonds (distance) C4'-P energy: -74.011 bonds (distance) P-C4' energy: -78.545 flat angles C4'-P-C4' energy: -86.563 flat angles P-C4'-P energy: -53.414 tors. eta vs tors. theta energy: -119.020 Dist. restrs. and SS energy: 47.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1223.187615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.187615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.743248 (E_RNA) where: Base-Base interactions energy: -879.546 where: short stacking energy: -350.222 Base-Backbone interact. energy: 1.220 local terms energy: -389.416845 where: bonds (distance) C4'-P energy: -72.846 bonds (distance) P-C4' energy: -63.857 flat angles C4'-P-C4' energy: -87.908 flat angles P-C4'-P energy: -55.189 tors. eta vs tors. theta energy: -109.616 Dist. restrs. and SS energy: 44.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1130.712859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.712859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.849087 (E_RNA) where: Base-Base interactions energy: -810.605 where: short stacking energy: -335.619 Base-Backbone interact. energy: -1.314 local terms energy: -367.929551 where: bonds (distance) C4'-P energy: -63.530 bonds (distance) P-C4' energy: -69.410 flat angles C4'-P-C4' energy: -81.352 flat angles P-C4'-P energy: -58.124 tors. eta vs tors. theta energy: -95.513 Dist. restrs. and SS energy: 49.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1097.342370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.342370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.722916 (E_RNA) where: Base-Base interactions energy: -763.544 where: short stacking energy: -311.992 Base-Backbone interact. energy: -1.225 local terms energy: -374.954098 where: bonds (distance) C4'-P energy: -68.434 bonds (distance) P-C4' energy: -62.125 flat angles C4'-P-C4' energy: -88.935 flat angles P-C4'-P energy: -55.556 tors. eta vs tors. theta energy: -99.905 Dist. restrs. and SS energy: 42.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1542.221258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.221258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.322106 (E_RNA) where: Base-Base interactions energy: -1079.947 where: short stacking energy: -463.699 Base-Backbone interact. energy: -1.605 local terms energy: -505.769760 where: bonds (distance) C4'-P energy: -94.551 bonds (distance) P-C4' energy: -91.590 flat angles C4'-P-C4' energy: -101.441 flat angles P-C4'-P energy: -77.994 tors. eta vs tors. theta energy: -140.193 Dist. restrs. and SS energy: 45.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1460.281788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.281788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.600557 (E_RNA) where: Base-Base interactions energy: -1029.379 where: short stacking energy: -444.318 Base-Backbone interact. energy: -1.455 local terms energy: -476.767097 where: bonds (distance) C4'-P energy: -86.786 bonds (distance) P-C4' energy: -88.502 flat angles C4'-P-C4' energy: -99.828 flat angles P-C4'-P energy: -72.118 tors. eta vs tors. theta energy: -129.533 Dist. restrs. and SS energy: 47.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1457.120426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.120426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.608018 (E_RNA) where: Base-Base interactions energy: -1014.542 where: short stacking energy: -442.890 Base-Backbone interact. energy: -1.802 local terms energy: -483.263073 where: bonds (distance) C4'-P energy: -88.275 bonds (distance) P-C4' energy: -83.369 flat angles C4'-P-C4' energy: -97.713 flat angles P-C4'-P energy: -73.573 tors. eta vs tors. theta energy: -140.333 Dist. restrs. and SS energy: 42.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1379.132914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.132914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.680444 (E_RNA) where: Base-Base interactions energy: -974.494 where: short stacking energy: -406.382 Base-Backbone interact. energy: -0.460 local terms energy: -443.727034 where: bonds (distance) C4'-P energy: -81.612 bonds (distance) P-C4' energy: -89.304 flat angles C4'-P-C4' energy: -95.449 flat angles P-C4'-P energy: -58.833 tors. eta vs tors. theta energy: -118.529 Dist. restrs. and SS energy: 39.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1379.113955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.113955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.962652 (E_RNA) where: Base-Base interactions energy: -962.871 where: short stacking energy: -413.025 Base-Backbone interact. energy: 0.859 local terms energy: -457.950731 where: bonds (distance) C4'-P energy: -83.782 bonds (distance) P-C4' energy: -88.524 flat angles C4'-P-C4' energy: -95.260 flat angles P-C4'-P energy: -71.009 tors. eta vs tors. theta energy: -119.376 Dist. restrs. and SS energy: 40.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1290.839821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.839821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.122091 (E_RNA) where: Base-Base interactions energy: -915.161 where: short stacking energy: -384.260 Base-Backbone interact. energy: 2.801 local terms energy: -424.762192 where: bonds (distance) C4'-P energy: -73.570 bonds (distance) P-C4' energy: -75.934 flat angles C4'-P-C4' energy: -96.600 flat angles P-C4'-P energy: -60.936 tors. eta vs tors. theta energy: -117.721 Dist. restrs. and SS energy: 46.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1288.743616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.743616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.591483 (E_RNA) where: Base-Base interactions energy: -914.956 where: short stacking energy: -390.598 Base-Backbone interact. energy: 0.724 local terms energy: -418.359574 where: bonds (distance) C4'-P energy: -72.862 bonds (distance) P-C4' energy: -81.154 flat angles C4'-P-C4' energy: -88.566 flat angles P-C4'-P energy: -56.936 tors. eta vs tors. theta energy: -118.842 Dist. restrs. and SS energy: 43.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1260.130701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.130701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.888995 (E_RNA) where: Base-Base interactions energy: -900.104 where: short stacking energy: -371.331 Base-Backbone interact. energy: -2.330 local terms energy: -401.454955 where: bonds (distance) C4'-P energy: -66.889 bonds (distance) P-C4' energy: -74.194 flat angles C4'-P-C4' energy: -91.873 flat angles P-C4'-P energy: -55.524 tors. eta vs tors. theta energy: -112.975 Dist. restrs. and SS energy: 43.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1141.219841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.219841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.608981 (E_RNA) where: Base-Base interactions energy: -848.826 where: short stacking energy: -359.250 Base-Backbone interact. energy: 4.566 local terms energy: -342.348676 where: bonds (distance) C4'-P energy: -59.228 bonds (distance) P-C4' energy: -60.195 flat angles C4'-P-C4' energy: -80.201 flat angles P-C4'-P energy: -42.191 tors. eta vs tors. theta energy: -100.533 Dist. restrs. and SS energy: 45.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1089.037760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.037760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.299141 (E_RNA) where: Base-Base interactions energy: -781.757 where: short stacking energy: -313.927 Base-Backbone interact. energy: 5.094 local terms energy: -358.636282 where: bonds (distance) C4'-P energy: -75.919 bonds (distance) P-C4' energy: -82.314 flat angles C4'-P-C4' energy: -79.574 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -81.355 Dist. restrs. and SS energy: 46.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1544.830699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.830699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.880521 (E_RNA) where: Base-Base interactions energy: -1074.718 where: short stacking energy: -462.206 Base-Backbone interact. energy: -4.400 local terms energy: -509.762461 where: bonds (distance) C4'-P energy: -91.405 bonds (distance) P-C4' energy: -104.206 flat angles C4'-P-C4' energy: -105.996 flat angles P-C4'-P energy: -69.005 tors. eta vs tors. theta energy: -139.150 Dist. restrs. and SS energy: 44.050 (S_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: 394 Temperature: 0.950000 Total energy: -1465.582010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.582010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.995369 (E_RNA) where: Base-Base interactions energy: -1034.495 where: short stacking energy: -435.511 Base-Backbone interact. energy: -2.916 local terms energy: -477.584235 where: bonds (distance) C4'-P energy: -88.842 bonds (distance) P-C4' energy: -87.079 flat angles C4'-P-C4' energy: -101.505 flat angles P-C4'-P energy: -70.042 tors. eta vs tors. theta energy: -130.116 Dist. restrs. and SS energy: 49.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1469.861512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.861512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.746264 (E_RNA) where: Base-Base interactions energy: -1019.151 where: short stacking energy: -447.587 Base-Backbone interact. energy: -2.661 local terms energy: -490.933447 where: bonds (distance) C4'-P energy: -94.370 bonds (distance) P-C4' energy: -90.884 flat angles C4'-P-C4' energy: -96.800 flat angles P-C4'-P energy: -69.137 tors. eta vs tors. theta energy: -139.743 Dist. restrs. and SS energy: 42.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1415.774565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.774565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.250659 (E_RNA) where: Base-Base interactions energy: -992.905 where: short stacking energy: -422.271 Base-Backbone interact. energy: -0.490 local terms energy: -467.855134 where: bonds (distance) C4'-P energy: -93.601 bonds (distance) P-C4' energy: -77.556 flat angles C4'-P-C4' energy: -92.772 flat angles P-C4'-P energy: -72.593 tors. eta vs tors. theta energy: -131.332 Dist. restrs. and SS energy: 45.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1346.851440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.851440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.109416 (E_RNA) where: Base-Base interactions energy: -927.921 where: short stacking energy: -364.774 Base-Backbone interact. energy: -0.379 local terms energy: -460.809438 where: bonds (distance) C4'-P energy: -95.251 bonds (distance) P-C4' energy: -95.777 flat angles C4'-P-C4' energy: -98.081 flat angles P-C4'-P energy: -58.606 tors. eta vs tors. theta energy: -113.094 Dist. restrs. and SS energy: 42.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1312.340364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.340364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.246694 (E_RNA) where: Base-Base interactions energy: -924.298 where: short stacking energy: -416.020 Base-Backbone interact. energy: 1.568 local terms energy: -433.516840 where: bonds (distance) C4'-P energy: -83.678 bonds (distance) P-C4' energy: -69.649 flat angles C4'-P-C4' energy: -90.794 flat angles P-C4'-P energy: -67.798 tors. eta vs tors. theta energy: -121.597 Dist. restrs. and SS energy: 43.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1292.658044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.658044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.616643 (E_RNA) where: Base-Base interactions energy: -902.507 where: short stacking energy: -374.192 Base-Backbone interact. energy: -2.276 local terms energy: -427.833645 where: bonds (distance) C4'-P energy: -83.020 bonds (distance) P-C4' energy: -79.456 flat angles C4'-P-C4' energy: -84.105 flat angles P-C4'-P energy: -59.077 tors. eta vs tors. theta energy: -122.176 Dist. restrs. and SS energy: 39.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1254.276423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.276423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.189359 (E_RNA) where: Base-Base interactions energy: -881.390 where: short stacking energy: -386.789 Base-Backbone interact. energy: -2.327 local terms energy: -409.471682 where: bonds (distance) C4'-P energy: -74.768 bonds (distance) P-C4' energy: -79.401 flat angles C4'-P-C4' energy: -91.101 flat angles P-C4'-P energy: -51.717 tors. eta vs tors. theta energy: -112.485 Dist. restrs. and SS energy: 38.913 (S_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: 394 Temperature: 1.300000 Total energy: -1146.711867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.711867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.438269 (E_RNA) where: Base-Base interactions energy: -828.746 where: short stacking energy: -354.969 Base-Backbone interact. energy: 1.159 local terms energy: -359.850938 where: bonds (distance) C4'-P energy: -69.503 bonds (distance) P-C4' energy: -62.635 flat angles C4'-P-C4' energy: -75.939 flat angles P-C4'-P energy: -48.797 tors. eta vs tors. theta energy: -102.977 Dist. restrs. and SS energy: 40.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1056.166974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.166974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.361211 (E_RNA) where: Base-Base interactions energy: -778.911 where: short stacking energy: -315.832 Base-Backbone interact. energy: -1.128 local terms energy: -325.321551 where: bonds (distance) C4'-P energy: -51.766 bonds (distance) P-C4' energy: -60.928 flat angles C4'-P-C4' energy: -68.176 flat angles P-C4'-P energy: -59.633 tors. eta vs tors. theta energy: -84.819 Dist. restrs. and SS energy: 49.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1540.600147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.600147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.457059 (E_RNA) where: Base-Base interactions energy: -1096.448 where: short stacking energy: -459.472 Base-Backbone interact. energy: -2.251 local terms energy: -487.757388 where: bonds (distance) C4'-P energy: -84.139 bonds (distance) P-C4' energy: -90.130 flat angles C4'-P-C4' energy: -104.732 flat angles P-C4'-P energy: -66.840 tors. eta vs tors. theta energy: -141.917 Dist. restrs. and SS energy: 45.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1477.386312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.386312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.180485 (E_RNA) where: Base-Base interactions energy: -1029.262 where: short stacking energy: -446.410 Base-Backbone interact. energy: -1.736 local terms energy: -498.181643 where: bonds (distance) C4'-P energy: -94.778 bonds (distance) P-C4' energy: -91.852 flat angles C4'-P-C4' energy: -103.765 flat angles P-C4'-P energy: -67.911 tors. eta vs tors. theta energy: -139.875 Dist. restrs. and SS energy: 51.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1416.256110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.256110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.672580 (E_RNA) where: Base-Base interactions energy: -971.818 where: short stacking energy: -405.098 Base-Backbone interact. energy: -1.283 local terms energy: -484.570976 where: bonds (distance) C4'-P energy: -86.008 bonds (distance) P-C4' energy: -90.161 flat angles C4'-P-C4' energy: -103.162 flat angles P-C4'-P energy: -75.011 tors. eta vs tors. theta energy: -130.229 Dist. restrs. and SS energy: 41.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1388.455291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.455291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.673783 (E_RNA) where: Base-Base interactions energy: -978.170 where: short stacking energy: -418.183 Base-Backbone interact. energy: -1.041 local terms energy: -456.463003 where: bonds (distance) C4'-P energy: -79.429 bonds (distance) P-C4' energy: -78.605 flat angles C4'-P-C4' energy: -102.661 flat angles P-C4'-P energy: -59.711 tors. eta vs tors. theta energy: -136.056 Dist. restrs. and SS energy: 47.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1364.315920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.315920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.727419 (E_RNA) where: Base-Base interactions energy: -951.957 where: short stacking energy: -391.232 Base-Backbone interact. energy: -1.590 local terms energy: -458.180926 where: bonds (distance) C4'-P energy: -91.608 bonds (distance) P-C4' energy: -78.699 flat angles C4'-P-C4' energy: -105.835 flat angles P-C4'-P energy: -61.286 tors. eta vs tors. theta energy: -120.753 Dist. restrs. and SS energy: 47.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1316.482349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.482349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.793751 (E_RNA) where: Base-Base interactions energy: -898.857 where: short stacking energy: -386.997 Base-Backbone interact. energy: -1.816 local terms energy: -460.120294 where: bonds (distance) C4'-P energy: -92.477 bonds (distance) P-C4' energy: -85.383 flat angles C4'-P-C4' energy: -90.307 flat angles P-C4'-P energy: -71.029 tors. eta vs tors. theta energy: -120.924 Dist. restrs. and SS energy: 44.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1303.033059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.033059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.157464 (E_RNA) where: Base-Base interactions energy: -937.515 where: short stacking energy: -415.151 Base-Backbone interact. energy: 2.177 local terms energy: -410.818961 where: bonds (distance) C4'-P energy: -60.073 bonds (distance) P-C4' energy: -77.004 flat angles C4'-P-C4' energy: -89.357 flat angles P-C4'-P energy: -59.146 tors. eta vs tors. theta energy: -125.239 Dist. restrs. and SS energy: 43.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1233.921584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.921584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.751576 (E_RNA) where: Base-Base interactions energy: -889.172 where: short stacking energy: -376.666 Base-Backbone interact. energy: 0.974 local terms energy: -397.553276 where: bonds (distance) C4'-P energy: -68.138 bonds (distance) P-C4' energy: -77.599 flat angles C4'-P-C4' energy: -86.030 flat angles P-C4'-P energy: -58.872 tors. eta vs tors. theta energy: -106.914 Dist. restrs. and SS energy: 51.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1151.272615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.272615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.876373 (E_RNA) where: Base-Base interactions energy: -822.521 where: short stacking energy: -327.165 Base-Backbone interact. energy: 3.663 local terms energy: -380.017641 where: bonds (distance) C4'-P energy: -67.168 bonds (distance) P-C4' energy: -72.261 flat angles C4'-P-C4' energy: -92.463 flat angles P-C4'-P energy: -57.289 tors. eta vs tors. theta energy: -90.837 Dist. restrs. and SS energy: 47.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1076.296860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.296860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.048326 (E_RNA) where: Base-Base interactions energy: -776.473 where: short stacking energy: -300.487 Base-Backbone interact. energy: -0.528 local terms energy: -339.048024 where: bonds (distance) C4'-P energy: -69.893 bonds (distance) P-C4' energy: -57.488 flat angles C4'-P-C4' energy: -86.423 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -88.662 Dist. restrs. and SS energy: 39.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1545.723888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.723888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.310123 (E_RNA) where: Base-Base interactions energy: -1095.332 where: short stacking energy: -446.741 Base-Backbone interact. energy: -2.630 local terms energy: -493.347326 where: bonds (distance) C4'-P energy: -82.110 bonds (distance) P-C4' energy: -92.814 flat angles C4'-P-C4' energy: -107.999 flat angles P-C4'-P energy: -66.917 tors. eta vs tors. theta energy: -143.507 Dist. restrs. and SS energy: 45.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1487.402967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.402967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.839193 (E_RNA) where: Base-Base interactions energy: -1035.126 where: short stacking energy: -448.146 Base-Backbone interact. energy: 0.314 local terms energy: -501.027232 where: bonds (distance) C4'-P energy: -89.439 bonds (distance) P-C4' energy: -96.233 flat angles C4'-P-C4' energy: -94.915 flat angles P-C4'-P energy: -75.246 tors. eta vs tors. theta energy: -145.194 Dist. restrs. and SS energy: 48.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1445.304466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.304466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.088287 (E_RNA) where: Base-Base interactions energy: -1019.085 where: short stacking energy: -426.210 Base-Backbone interact. energy: -1.332 local terms energy: -466.670509 where: bonds (distance) C4'-P energy: -75.003 bonds (distance) P-C4' energy: -90.330 flat angles C4'-P-C4' energy: -97.540 flat angles P-C4'-P energy: -70.199 tors. eta vs tors. theta energy: -133.599 Dist. restrs. and SS energy: 41.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1373.536352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.536352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.161940 (E_RNA) where: Base-Base interactions energy: -980.650 where: short stacking energy: -412.834 Base-Backbone interact. energy: -1.441 local terms energy: -438.070643 where: bonds (distance) C4'-P energy: -80.243 bonds (distance) P-C4' energy: -64.017 flat angles C4'-P-C4' energy: -104.104 flat angles P-C4'-P energy: -58.573 tors. eta vs tors. theta energy: -131.133 Dist. restrs. and SS energy: 46.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1326.129960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.129960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.049520 (E_RNA) where: Base-Base interactions energy: -931.541 where: short stacking energy: -389.856 Base-Backbone interact. energy: -1.817 local terms energy: -440.691776 where: bonds (distance) C4'-P energy: -75.325 bonds (distance) P-C4' energy: -81.462 flat angles C4'-P-C4' energy: -100.931 flat angles P-C4'-P energy: -65.186 tors. eta vs tors. theta energy: -117.789 Dist. restrs. and SS energy: 47.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1300.153267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.153267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.349744 (E_RNA) where: Base-Base interactions energy: -908.892 where: short stacking energy: -377.262 Base-Backbone interact. energy: -0.571 local terms energy: -434.886468 where: bonds (distance) C4'-P energy: -78.509 bonds (distance) P-C4' energy: -81.669 flat angles C4'-P-C4' energy: -98.503 flat angles P-C4'-P energy: -55.621 tors. eta vs tors. theta energy: -120.584 Dist. restrs. and SS energy: 44.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1272.683684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.683684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.342969 (E_RNA) where: Base-Base interactions energy: -897.839 where: short stacking energy: -386.941 Base-Backbone interact. energy: -0.134 local terms energy: -417.370221 where: bonds (distance) C4'-P energy: -72.331 bonds (distance) P-C4' energy: -77.855 flat angles C4'-P-C4' energy: -92.096 flat angles P-C4'-P energy: -55.195 tors. eta vs tors. theta energy: -119.893 Dist. restrs. and SS energy: 42.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1178.966292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.966292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.409099 (E_RNA) where: Base-Base interactions energy: -838.715 where: short stacking energy: -349.417 Base-Backbone interact. energy: 8.008 local terms energy: -395.701579 where: bonds (distance) C4'-P energy: -79.597 bonds (distance) P-C4' energy: -83.934 flat angles C4'-P-C4' energy: -87.967 flat angles P-C4'-P energy: -43.368 tors. eta vs tors. theta energy: -100.835 Dist. restrs. and SS energy: 47.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1146.077893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.077893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.530515 (E_RNA) where: Base-Base interactions energy: -788.430 where: short stacking energy: -312.839 Base-Backbone interact. energy: -0.314 local terms energy: -395.787218 where: bonds (distance) C4'-P energy: -70.591 bonds (distance) P-C4' energy: -84.039 flat angles C4'-P-C4' energy: -83.882 flat angles P-C4'-P energy: -62.970 tors. eta vs tors. theta energy: -94.305 Dist. restrs. and SS energy: 38.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1021.199102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.199102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.487578 (E_RNA) where: Base-Base interactions energy: -714.240 where: short stacking energy: -286.988 Base-Backbone interact. energy: -4.248 local terms energy: -352.000227 where: bonds (distance) C4'-P energy: -65.952 bonds (distance) P-C4' energy: -71.741 flat angles C4'-P-C4' energy: -77.723 flat angles P-C4'-P energy: -53.523 tors. eta vs tors. theta energy: -83.061 Dist. restrs. and SS energy: 49.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1560.094633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.094633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.054060 (E_RNA) where: Base-Base interactions energy: -1107.203 where: short stacking energy: -461.289 Base-Backbone interact. energy: -0.821 local terms energy: -499.030783 where: bonds (distance) C4'-P energy: -83.926 bonds (distance) P-C4' energy: -83.374 flat angles C4'-P-C4' energy: -101.872 flat angles P-C4'-P energy: -83.751 tors. eta vs tors. theta energy: -146.107 Dist. restrs. and SS energy: 46.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1515.321464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.321464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.443344 (E_RNA) where: Base-Base interactions energy: -1083.308 where: short stacking energy: -462.058 Base-Backbone interact. energy: 0.750 local terms energy: -479.885133 where: bonds (distance) C4'-P energy: -89.595 bonds (distance) P-C4' energy: -92.415 flat angles C4'-P-C4' energy: -100.897 flat angles P-C4'-P energy: -61.346 tors. eta vs tors. theta energy: -135.632 Dist. restrs. and SS energy: 47.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1447.549063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.549063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.284809 (E_RNA) where: Base-Base interactions energy: -1006.494 where: short stacking energy: -438.748 Base-Backbone interact. energy: 1.046 local terms energy: -484.837173 where: bonds (distance) C4'-P energy: -95.162 bonds (distance) P-C4' energy: -87.281 flat angles C4'-P-C4' energy: -95.699 flat angles P-C4'-P energy: -71.065 tors. eta vs tors. theta energy: -135.630 Dist. restrs. and SS energy: 42.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1401.565209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.565209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.363664 (E_RNA) where: Base-Base interactions energy: -971.526 where: short stacking energy: -398.834 Base-Backbone interact. energy: -2.083 local terms energy: -468.755384 where: bonds (distance) C4'-P energy: -79.554 bonds (distance) P-C4' energy: -95.004 flat angles C4'-P-C4' energy: -107.306 flat angles P-C4'-P energy: -65.107 tors. eta vs tors. theta energy: -121.784 Dist. restrs. and SS energy: 40.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1338.355016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.355016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.825058 (E_RNA) where: Base-Base interactions energy: -956.126 where: short stacking energy: -418.675 Base-Backbone interact. energy: -4.446 local terms energy: -421.252796 where: bonds (distance) C4'-P energy: -80.843 bonds (distance) P-C4' energy: -75.658 flat angles C4'-P-C4' energy: -82.071 flat angles P-C4'-P energy: -61.626 tors. eta vs tors. theta energy: -121.056 Dist. restrs. and SS energy: 43.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1248.283370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.283370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.639645 (E_RNA) where: Base-Base interactions energy: -881.629 where: short stacking energy: -376.586 Base-Backbone interact. energy: -1.664 local terms energy: -417.346729 where: bonds (distance) C4'-P energy: -69.171 bonds (distance) P-C4' energy: -88.770 flat angles C4'-P-C4' energy: -89.721 flat angles P-C4'-P energy: -61.758 tors. eta vs tors. theta energy: -107.926 Dist. restrs. and SS energy: 52.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1259.318928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.318928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.230568 (E_RNA) where: Base-Base interactions energy: -895.599 where: short stacking energy: -375.827 Base-Backbone interact. energy: -0.311 local terms energy: -407.320780 where: bonds (distance) C4'-P energy: -77.108 bonds (distance) P-C4' energy: -87.905 flat angles C4'-P-C4' energy: -78.664 flat angles P-C4'-P energy: -63.743 tors. eta vs tors. theta energy: -99.901 Dist. restrs. and SS energy: 43.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1225.647851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.647851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.750489 (E_RNA) where: Base-Base interactions energy: -878.833 where: short stacking energy: -368.591 Base-Backbone interact. energy: -1.587 local terms energy: -393.330990 where: bonds (distance) C4'-P energy: -75.806 bonds (distance) P-C4' energy: -64.683 flat angles C4'-P-C4' energy: -79.054 flat angles P-C4'-P energy: -67.135 tors. eta vs tors. theta energy: -106.653 Dist. restrs. and SS energy: 48.103 (S_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: 397 Temperature: 1.300000 Total energy: -1185.109322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.109322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.264975 (E_RNA) where: Base-Base interactions energy: -831.716 where: short stacking energy: -366.911 Base-Backbone interact. energy: 2.501 local terms energy: -401.050787 where: bonds (distance) C4'-P energy: -72.889 bonds (distance) P-C4' energy: -74.388 flat angles C4'-P-C4' energy: -84.692 flat angles P-C4'-P energy: -64.365 tors. eta vs tors. theta energy: -104.717 Dist. restrs. and SS energy: 45.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1003.727756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.727756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.235745 (E_RNA) where: Base-Base interactions energy: -702.890 where: short stacking energy: -290.339 Base-Backbone interact. energy: -1.683 local terms energy: -344.662544 where: bonds (distance) C4'-P energy: -63.298 bonds (distance) P-C4' energy: -78.552 flat angles C4'-P-C4' energy: -81.984 flat angles P-C4'-P energy: -44.116 tors. eta vs tors. theta energy: -76.712 Dist. restrs. and SS energy: 45.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1561.282001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.282001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.474565 (E_RNA) where: Base-Base interactions energy: -1105.254 where: short stacking energy: -445.659 Base-Backbone interact. energy: -2.365 local terms energy: -497.855738 where: bonds (distance) C4'-P energy: -77.702 bonds (distance) P-C4' energy: -87.249 flat angles C4'-P-C4' energy: -108.498 flat angles P-C4'-P energy: -82.440 tors. eta vs tors. theta energy: -141.966 Dist. restrs. and SS energy: 44.193 (S_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: -1506.828554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.828554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.387960 (E_RNA) where: Base-Base interactions energy: -1057.883 where: short stacking energy: -469.436 Base-Backbone interact. energy: -1.827 local terms energy: -495.677087 where: bonds (distance) C4'-P energy: -89.037 bonds (distance) P-C4' energy: -104.901 flat angles C4'-P-C4' energy: -97.649 flat angles P-C4'-P energy: -68.036 tors. eta vs tors. theta energy: -136.054 Dist. restrs. and SS energy: 48.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1429.470291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.470291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.478140 (E_RNA) where: Base-Base interactions energy: -1012.762 where: short stacking energy: -427.151 Base-Backbone interact. energy: -1.534 local terms energy: -457.181461 where: bonds (distance) C4'-P energy: -86.109 bonds (distance) P-C4' energy: -79.449 flat angles C4'-P-C4' energy: -98.487 flat angles P-C4'-P energy: -65.288 tors. eta vs tors. theta energy: -127.850 Dist. restrs. and SS energy: 42.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1375.974817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.974817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.186167 (E_RNA) where: Base-Base interactions energy: -972.148 where: short stacking energy: -399.765 Base-Backbone interact. energy: -0.429 local terms energy: -454.609120 where: bonds (distance) C4'-P energy: -88.272 bonds (distance) P-C4' energy: -95.140 flat angles C4'-P-C4' energy: -90.738 flat angles P-C4'-P energy: -61.959 tors. eta vs tors. theta energy: -118.500 Dist. restrs. and SS energy: 51.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1360.663715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.663715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.918827 (E_RNA) where: Base-Base interactions energy: -963.341 where: short stacking energy: -405.354 Base-Backbone interact. energy: -3.573 local terms energy: -440.004899 where: bonds (distance) C4'-P energy: -87.172 bonds (distance) P-C4' energy: -73.941 flat angles C4'-P-C4' energy: -97.648 flat angles P-C4'-P energy: -54.277 tors. eta vs tors. theta energy: -126.966 Dist. restrs. and SS energy: 46.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1321.341392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.341392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.613125 (E_RNA) where: Base-Base interactions energy: -919.735 where: short stacking energy: -388.116 Base-Backbone interact. energy: 0.605 local terms energy: -447.482804 where: bonds (distance) C4'-P energy: -88.462 bonds (distance) P-C4' energy: -83.897 flat angles C4'-P-C4' energy: -90.758 flat angles P-C4'-P energy: -64.438 tors. eta vs tors. theta energy: -119.928 Dist. restrs. and SS energy: 45.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1268.654979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.654979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.863273 (E_RNA) where: Base-Base interactions energy: -893.084 where: short stacking energy: -375.728 Base-Backbone interact. energy: -0.257 local terms energy: -417.522444 where: bonds (distance) C4'-P energy: -70.929 bonds (distance) P-C4' energy: -77.569 flat angles C4'-P-C4' energy: -89.752 flat angles P-C4'-P energy: -64.150 tors. eta vs tors. theta energy: -115.123 Dist. restrs. and SS energy: 42.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1226.797706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.797706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.346596 (E_RNA) where: Base-Base interactions energy: -862.068 where: short stacking energy: -348.657 Base-Backbone interact. energy: -0.254 local terms energy: -410.024814 where: bonds (distance) C4'-P energy: -79.722 bonds (distance) P-C4' energy: -79.950 flat angles C4'-P-C4' energy: -93.342 flat angles P-C4'-P energy: -54.039 tors. eta vs tors. theta energy: -102.973 Dist. restrs. and SS energy: 45.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1203.314033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.314033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.461700 (E_RNA) where: Base-Base interactions energy: -833.088 where: short stacking energy: -335.804 Base-Backbone interact. energy: 1.714 local terms energy: -416.088362 where: bonds (distance) C4'-P energy: -82.989 bonds (distance) P-C4' energy: -79.029 flat angles C4'-P-C4' energy: -95.874 flat angles P-C4'-P energy: -54.422 tors. eta vs tors. theta energy: -103.775 Dist. restrs. and SS energy: 44.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1038.557992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.557992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.241458 (E_RNA) where: Base-Base interactions energy: -704.090 where: short stacking energy: -302.181 Base-Backbone interact. energy: -2.354 local terms energy: -381.798075 where: bonds (distance) C4'-P energy: -81.134 bonds (distance) P-C4' energy: -72.786 flat angles C4'-P-C4' energy: -82.476 flat angles P-C4'-P energy: -62.223 tors. eta vs tors. theta energy: -83.178 Dist. restrs. and SS energy: 49.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1549.554576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.554576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.146727 (E_RNA) where: Base-Base interactions energy: -1102.737 where: short stacking energy: -453.265 Base-Backbone interact. energy: 0.784 local terms energy: -491.193491 where: bonds (distance) C4'-P energy: -87.846 bonds (distance) P-C4' energy: -93.494 flat angles C4'-P-C4' energy: -105.642 flat angles P-C4'-P energy: -72.263 tors. eta vs tors. theta energy: -131.947 Dist. restrs. and SS energy: 43.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1496.812983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.812983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.981440 (E_RNA) where: Base-Base interactions energy: -1047.816 where: short stacking energy: -454.560 Base-Backbone interact. energy: 1.827 local terms energy: -500.992531 where: bonds (distance) C4'-P energy: -94.081 bonds (distance) P-C4' energy: -94.373 flat angles C4'-P-C4' energy: -104.970 flat angles P-C4'-P energy: -75.721 tors. eta vs tors. theta energy: -131.848 Dist. restrs. and SS energy: 50.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1433.463773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.463773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.833102 (E_RNA) where: Base-Base interactions energy: -1024.563 where: short stacking energy: -436.438 Base-Backbone interact. energy: -0.815 local terms energy: -456.455846 where: bonds (distance) C4'-P energy: -86.038 bonds (distance) P-C4' energy: -91.052 flat angles C4'-P-C4' energy: -88.982 flat angles P-C4'-P energy: -62.371 tors. eta vs tors. theta energy: -128.014 Dist. restrs. and SS energy: 48.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1384.901018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.901018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.257934 (E_RNA) where: Base-Base interactions energy: -968.493 where: short stacking energy: -414.860 Base-Backbone interact. energy: -2.160 local terms energy: -459.604378 where: bonds (distance) C4'-P energy: -82.864 bonds (distance) P-C4' energy: -87.810 flat angles C4'-P-C4' energy: -97.481 flat angles P-C4'-P energy: -57.552 tors. eta vs tors. theta energy: -133.898 Dist. restrs. and SS energy: 45.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1369.197808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.197808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.102936 (E_RNA) where: Base-Base interactions energy: -962.943 where: short stacking energy: -418.136 Base-Backbone interact. energy: -0.939 local terms energy: -453.221417 where: bonds (distance) C4'-P energy: -77.529 bonds (distance) P-C4' energy: -82.250 flat angles C4'-P-C4' energy: -93.647 flat angles P-C4'-P energy: -71.730 tors. eta vs tors. theta energy: -128.064 Dist. restrs. and SS energy: 47.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1281.035243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.035243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.026885 (E_RNA) where: Base-Base interactions energy: -905.518 where: short stacking energy: -364.663 Base-Backbone interact. energy: -1.933 local terms energy: -414.576406 where: bonds (distance) C4'-P energy: -81.452 bonds (distance) P-C4' energy: -77.337 flat angles C4'-P-C4' energy: -102.255 flat angles P-C4'-P energy: -46.121 tors. eta vs tors. theta energy: -107.411 Dist. restrs. and SS energy: 40.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1303.316969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.316969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.696577 (E_RNA) where: Base-Base interactions energy: -937.105 where: short stacking energy: -393.563 Base-Backbone interact. energy: -1.941 local terms energy: -409.650512 where: bonds (distance) C4'-P energy: -67.231 bonds (distance) P-C4' energy: -58.376 flat angles C4'-P-C4' energy: -92.120 flat angles P-C4'-P energy: -63.794 tors. eta vs tors. theta energy: -128.130 Dist. restrs. and SS energy: 45.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1195.106873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.106873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.537073 (E_RNA) where: Base-Base interactions energy: -869.985 where: short stacking energy: -377.904 Base-Backbone interact. energy: -0.804 local terms energy: -370.748263 where: bonds (distance) C4'-P energy: -82.654 bonds (distance) P-C4' energy: -52.245 flat angles C4'-P-C4' energy: -80.901 flat angles P-C4'-P energy: -45.428 tors. eta vs tors. theta energy: -109.520 Dist. restrs. and SS energy: 46.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1142.630268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.630268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.562252 (E_RNA) where: Base-Base interactions energy: -811.467 where: short stacking energy: -329.488 Base-Backbone interact. energy: -0.410 local terms energy: -373.685957 where: bonds (distance) C4'-P energy: -64.557 bonds (distance) P-C4' energy: -83.889 flat angles C4'-P-C4' energy: -78.193 flat angles P-C4'-P energy: -35.496 tors. eta vs tors. theta energy: -111.551 Dist. restrs. and SS energy: 42.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1002.765428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.765428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.662807 (E_RNA) where: Base-Base interactions energy: -708.394 where: short stacking energy: -290.388 Base-Backbone interact. energy: -2.404 local terms energy: -337.864426 where: bonds (distance) C4'-P energy: -63.511 bonds (distance) P-C4' energy: -63.991 flat angles C4'-P-C4' energy: -81.543 flat angles P-C4'-P energy: -46.127 tors. eta vs tors. theta energy: -82.692 Dist. restrs. and SS energy: 45.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1547.859714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.859714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.160063 (E_RNA) where: Base-Base interactions energy: -1111.357 where: short stacking energy: -453.625 Base-Backbone interact. energy: 0.292 local terms energy: -480.094589 where: bonds (distance) C4'-P energy: -74.960 bonds (distance) P-C4' energy: -93.013 flat angles C4'-P-C4' energy: -105.912 flat angles P-C4'-P energy: -66.320 tors. eta vs tors. theta energy: -139.890 Dist. restrs. and SS energy: 43.300 (S_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: -1466.375871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.375871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.181410 (E_RNA) where: Base-Base interactions energy: -1026.441 where: short stacking energy: -430.105 Base-Backbone interact. energy: -0.034 local terms energy: -487.706005 where: bonds (distance) C4'-P energy: -93.246 bonds (distance) P-C4' energy: -84.179 flat angles C4'-P-C4' energy: -105.154 flat angles P-C4'-P energy: -75.323 tors. eta vs tors. theta energy: -129.804 Dist. restrs. and SS energy: 47.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1433.046103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.046103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.269673 (E_RNA) where: Base-Base interactions energy: -1017.833 where: short stacking energy: -432.997 Base-Backbone interact. energy: 1.821 local terms energy: -461.257557 where: bonds (distance) C4'-P energy: -82.636 bonds (distance) P-C4' energy: -92.077 flat angles C4'-P-C4' energy: -97.017 flat angles P-C4'-P energy: -62.416 tors. eta vs tors. theta energy: -127.113 Dist. restrs. and SS energy: 44.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1397.157283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.157283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.036843 (E_RNA) where: Base-Base interactions energy: -956.558 where: short stacking energy: -413.227 Base-Backbone interact. energy: -1.429 local terms energy: -482.049362 where: bonds (distance) C4'-P energy: -86.554 bonds (distance) P-C4' energy: -94.452 flat angles C4'-P-C4' energy: -91.483 flat angles P-C4'-P energy: -72.963 tors. eta vs tors. theta energy: -136.597 Dist. restrs. and SS energy: 42.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1355.020891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.020891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.934497 (E_RNA) where: Base-Base interactions energy: -955.814 where: short stacking energy: -409.134 Base-Backbone interact. energy: -1.079 local terms energy: -443.041334 where: bonds (distance) C4'-P energy: -83.677 bonds (distance) P-C4' energy: -89.870 flat angles C4'-P-C4' energy: -91.814 flat angles P-C4'-P energy: -63.158 tors. eta vs tors. theta energy: -114.523 Dist. restrs. and SS energy: 44.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1297.743900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.743900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.085634 (E_RNA) where: Base-Base interactions energy: -899.201 where: short stacking energy: -372.899 Base-Backbone interact. energy: -1.355 local terms energy: -442.529060 where: bonds (distance) C4'-P energy: -89.189 bonds (distance) P-C4' energy: -85.763 flat angles C4'-P-C4' energy: -86.036 flat angles P-C4'-P energy: -65.986 tors. eta vs tors. theta energy: -115.555 Dist. restrs. and SS energy: 45.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1287.043174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.043174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.637219 (E_RNA) where: Base-Base interactions energy: -925.265 where: short stacking energy: -414.667 Base-Backbone interact. energy: 1.027 local terms energy: -412.399156 where: bonds (distance) C4'-P energy: -64.384 bonds (distance) P-C4' energy: -84.483 flat angles C4'-P-C4' energy: -87.138 flat angles P-C4'-P energy: -51.735 tors. eta vs tors. theta energy: -124.659 Dist. restrs. and SS energy: 49.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1210.486007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.486007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.192935 (E_RNA) where: Base-Base interactions energy: -887.701 where: short stacking energy: -362.272 Base-Backbone interact. energy: 2.381 local terms energy: -374.872975 where: bonds (distance) C4'-P energy: -69.627 bonds (distance) P-C4' energy: -81.256 flat angles C4'-P-C4' energy: -77.460 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -110.242 Dist. restrs. and SS energy: 49.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1145.665276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.665276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.980719 (E_RNA) where: Base-Base interactions energy: -815.763 where: short stacking energy: -339.701 Base-Backbone interact. energy: -1.146 local terms energy: -367.071848 where: bonds (distance) C4'-P energy: -71.264 bonds (distance) P-C4' energy: -70.979 flat angles C4'-P-C4' energy: -75.206 flat angles P-C4'-P energy: -46.817 tors. eta vs tors. theta energy: -102.806 Dist. restrs. and SS energy: 38.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1021.897377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.897377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.989459 (E_RNA) where: Base-Base interactions energy: -721.331 where: short stacking energy: -311.844 Base-Backbone interact. energy: -1.573 local terms energy: -343.085690 where: bonds (distance) C4'-P energy: -75.968 bonds (distance) P-C4' energy: -51.832 flat angles C4'-P-C4' energy: -77.984 flat angles P-C4'-P energy: -45.675 tors. eta vs tors. theta energy: -91.627 Dist. restrs. and SS energy: 44.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1558.996999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.996999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.977613 (E_RNA) where: Base-Base interactions energy: -1109.565 where: short stacking energy: -460.275 Base-Backbone interact. energy: 0.538 local terms energy: -496.951149 where: bonds (distance) C4'-P energy: -91.588 bonds (distance) P-C4' energy: -95.279 flat angles C4'-P-C4' energy: -100.246 flat angles P-C4'-P energy: -70.488 tors. eta vs tors. theta energy: -139.350 Dist. restrs. and SS energy: 46.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1449.351460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.351460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.130128 (E_RNA) where: Base-Base interactions energy: -1014.588 where: short stacking energy: -451.733 Base-Backbone interact. energy: 0.249 local terms energy: -475.791033 where: bonds (distance) C4'-P energy: -98.535 bonds (distance) P-C4' energy: -83.006 flat angles C4'-P-C4' energy: -92.890 flat angles P-C4'-P energy: -72.626 tors. eta vs tors. theta energy: -128.734 Dist. restrs. and SS energy: 40.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1432.378507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.378507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.344385 (E_RNA) where: Base-Base interactions energy: -993.196 where: short stacking energy: -437.510 Base-Backbone interact. energy: 2.813 local terms energy: -483.961406 where: bonds (distance) C4'-P energy: -85.800 bonds (distance) P-C4' energy: -92.809 flat angles C4'-P-C4' energy: -106.594 flat angles P-C4'-P energy: -65.923 tors. eta vs tors. theta energy: -132.836 Dist. restrs. and SS energy: 41.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1414.664219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.664219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.932920 (E_RNA) where: Base-Base interactions energy: -1004.017 where: short stacking energy: -430.369 Base-Backbone interact. energy: -1.584 local terms energy: -456.332102 where: bonds (distance) C4'-P energy: -89.328 bonds (distance) P-C4' energy: -76.103 flat angles C4'-P-C4' energy: -87.903 flat angles P-C4'-P energy: -72.894 tors. eta vs tors. theta energy: -130.104 Dist. restrs. and SS energy: 47.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1365.733467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.733467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.087530 (E_RNA) where: Base-Base interactions energy: -966.333 where: short stacking energy: -415.275 Base-Backbone interact. energy: 0.057 local terms energy: -448.811275 where: bonds (distance) C4'-P energy: -72.571 bonds (distance) P-C4' energy: -90.059 flat angles C4'-P-C4' energy: -98.292 flat angles P-C4'-P energy: -62.687 tors. eta vs tors. theta energy: -125.203 Dist. restrs. and SS energy: 49.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1311.379307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.379307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.665852 (E_RNA) where: Base-Base interactions energy: -929.727 where: short stacking energy: -398.191 Base-Backbone interact. energy: -1.106 local terms energy: -426.833664 where: bonds (distance) C4'-P energy: -80.101 bonds (distance) P-C4' energy: -80.540 flat angles C4'-P-C4' energy: -101.355 flat angles P-C4'-P energy: -46.288 tors. eta vs tors. theta energy: -118.549 Dist. restrs. and SS energy: 46.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1225.559639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.559639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.828627 (E_RNA) where: Base-Base interactions energy: -869.157 where: short stacking energy: -375.317 Base-Backbone interact. energy: -2.126 local terms energy: -397.545377 where: bonds (distance) C4'-P energy: -59.162 bonds (distance) P-C4' energy: -82.704 flat angles C4'-P-C4' energy: -85.872 flat angles P-C4'-P energy: -66.047 tors. eta vs tors. theta energy: -103.761 Dist. restrs. and SS energy: 43.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1212.681678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.681678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.752198 (E_RNA) where: Base-Base interactions energy: -831.064 where: short stacking energy: -350.029 Base-Backbone interact. energy: -2.325 local terms energy: -420.363708 where: bonds (distance) C4'-P energy: -75.807 bonds (distance) P-C4' energy: -78.873 flat angles C4'-P-C4' energy: -90.279 flat angles P-C4'-P energy: -56.411 tors. eta vs tors. theta energy: -118.994 Dist. restrs. and SS energy: 41.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1120.365458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.365458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.037203 (E_RNA) where: Base-Base interactions energy: -792.213 where: short stacking energy: -327.347 Base-Backbone interact. energy: -1.698 local terms energy: -376.125454 where: bonds (distance) C4'-P energy: -81.354 bonds (distance) P-C4' energy: -60.622 flat angles C4'-P-C4' energy: -79.686 flat angles P-C4'-P energy: -62.723 tors. eta vs tors. theta energy: -91.741 Dist. restrs. and SS energy: 49.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1013.781524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.781524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.053544 (E_RNA) where: Base-Base interactions energy: -717.870 where: short stacking energy: -299.409 Base-Backbone interact. energy: -0.105 local terms energy: -351.078188 where: bonds (distance) C4'-P energy: -62.437 bonds (distance) P-C4' energy: -83.422 flat angles C4'-P-C4' energy: -85.401 flat angles P-C4'-P energy: -46.595 tors. eta vs tors. theta energy: -73.222 Dist. restrs. and SS energy: 55.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1560.583440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.583440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.868160 (E_RNA) where: Base-Base interactions energy: -1084.202 where: short stacking energy: -453.235 Base-Backbone interact. energy: -1.947 local terms energy: -520.718832 where: bonds (distance) C4'-P energy: -94.207 bonds (distance) P-C4' energy: -98.453 flat angles C4'-P-C4' energy: -111.402 flat angles P-C4'-P energy: -77.134 tors. eta vs tors. theta energy: -139.522 Dist. restrs. and SS energy: 46.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1461.720301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.720301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.924461 (E_RNA) where: Base-Base interactions energy: -1030.423 where: short stacking energy: -437.387 Base-Backbone interact. energy: -3.427 local terms energy: -468.074573 where: bonds (distance) C4'-P energy: -88.912 bonds (distance) P-C4' energy: -83.642 flat angles C4'-P-C4' energy: -98.830 flat angles P-C4'-P energy: -63.673 tors. eta vs tors. theta energy: -133.018 Dist. restrs. and SS energy: 40.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1427.539694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.539694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.383711 (E_RNA) where: Base-Base interactions energy: -1005.443 where: short stacking energy: -425.345 Base-Backbone interact. energy: 0.459 local terms energy: -469.400234 where: bonds (distance) C4'-P energy: -82.007 bonds (distance) P-C4' energy: -87.934 flat angles C4'-P-C4' energy: -104.414 flat angles P-C4'-P energy: -70.515 tors. eta vs tors. theta energy: -124.531 Dist. restrs. and SS energy: 46.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1385.687512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.687512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.049724 (E_RNA) where: Base-Base interactions energy: -969.382 where: short stacking energy: -417.964 Base-Backbone interact. energy: -1.976 local terms energy: -458.691534 where: bonds (distance) C4'-P energy: -88.813 bonds (distance) P-C4' energy: -79.524 flat angles C4'-P-C4' energy: -90.712 flat angles P-C4'-P energy: -66.874 tors. eta vs tors. theta energy: -132.768 Dist. restrs. and SS energy: 44.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1331.804587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.804587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.309794 (E_RNA) where: Base-Base interactions energy: -944.000 where: short stacking energy: -401.693 Base-Backbone interact. energy: 0.969 local terms energy: -438.278251 where: bonds (distance) C4'-P energy: -84.168 bonds (distance) P-C4' energy: -90.600 flat angles C4'-P-C4' energy: -94.194 flat angles P-C4'-P energy: -55.820 tors. eta vs tors. theta energy: -113.496 Dist. restrs. and SS energy: 49.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1297.278996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.278996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.790226 (E_RNA) where: Base-Base interactions energy: -931.682 where: short stacking energy: -399.608 Base-Backbone interact. energy: -0.858 local terms energy: -409.250390 where: bonds (distance) C4'-P energy: -70.340 bonds (distance) P-C4' energy: -64.887 flat angles C4'-P-C4' energy: -98.556 flat angles P-C4'-P energy: -59.572 tors. eta vs tors. theta energy: -115.895 Dist. restrs. and SS energy: 44.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1266.233665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.233665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.680756 (E_RNA) where: Base-Base interactions energy: -894.125 where: short stacking energy: -375.272 Base-Backbone interact. energy: -2.003 local terms energy: -414.552638 where: bonds (distance) C4'-P energy: -76.145 bonds (distance) P-C4' energy: -68.171 flat angles C4'-P-C4' energy: -97.402 flat angles P-C4'-P energy: -53.362 tors. eta vs tors. theta energy: -119.472 Dist. restrs. and SS energy: 44.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1160.921631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.921631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.525689 (E_RNA) where: Base-Base interactions energy: -806.605 where: short stacking energy: -347.907 Base-Backbone interact. energy: -1.327 local terms energy: -397.593324 where: bonds (distance) C4'-P energy: -74.314 bonds (distance) P-C4' energy: -72.869 flat angles C4'-P-C4' energy: -87.352 flat angles P-C4'-P energy: -56.520 tors. eta vs tors. theta energy: -106.539 Dist. restrs. and SS energy: 44.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1065.933210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.933210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.103614 (E_RNA) where: Base-Base interactions energy: -790.197 where: short stacking energy: -321.989 Base-Backbone interact. energy: -4.131 local terms energy: -314.776268 where: bonds (distance) C4'-P energy: -60.280 bonds (distance) P-C4' energy: -74.639 flat angles C4'-P-C4' energy: -55.043 flat angles P-C4'-P energy: -39.149 tors. eta vs tors. theta energy: -85.665 Dist. restrs. and SS energy: 43.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -943.216194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.216194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.594250 (E_RNA) where: Base-Base interactions energy: -657.642 where: short stacking energy: -282.444 Base-Backbone interact. energy: 1.361 local terms energy: -338.313009 where: bonds (distance) C4'-P energy: -76.121 bonds (distance) P-C4' energy: -71.358 flat angles C4'-P-C4' energy: -72.862 flat angles P-C4'-P energy: -44.904 tors. eta vs tors. theta energy: -73.069 Dist. restrs. and SS energy: 51.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1543.778592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.778592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.368542 (E_RNA) where: Base-Base interactions energy: -1085.362 where: short stacking energy: -447.044 Base-Backbone interact. energy: -2.698 local terms energy: -500.308702 where: bonds (distance) C4'-P energy: -94.250 bonds (distance) P-C4' energy: -77.464 flat angles C4'-P-C4' energy: -111.216 flat angles P-C4'-P energy: -73.338 tors. eta vs tors. theta energy: -144.041 Dist. restrs. and SS energy: 44.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1487.363334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.363334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.834966 (E_RNA) where: Base-Base interactions energy: -1037.613 where: short stacking energy: -451.953 Base-Backbone interact. energy: -0.857 local terms energy: -493.364902 where: bonds (distance) C4'-P energy: -92.593 bonds (distance) P-C4' energy: -81.455 flat angles C4'-P-C4' energy: -110.489 flat angles P-C4'-P energy: -67.586 tors. eta vs tors. theta energy: -141.242 Dist. restrs. and SS energy: 44.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1441.251369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.251369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.714861 (E_RNA) where: Base-Base interactions energy: -1011.587 where: short stacking energy: -433.535 Base-Backbone interact. energy: -1.421 local terms energy: -471.707067 where: bonds (distance) C4'-P energy: -85.410 bonds (distance) P-C4' energy: -92.404 flat angles C4'-P-C4' energy: -99.214 flat angles P-C4'-P energy: -70.576 tors. eta vs tors. theta energy: -124.103 Dist. restrs. and SS energy: 43.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1372.276547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.276547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.672888 (E_RNA) where: Base-Base interactions energy: -997.255 where: short stacking energy: -420.211 Base-Backbone interact. energy: -2.208 local terms energy: -418.210073 where: bonds (distance) C4'-P energy: -80.177 bonds (distance) P-C4' energy: -71.533 flat angles C4'-P-C4' energy: -97.844 flat angles P-C4'-P energy: -49.565 tors. eta vs tors. theta energy: -119.091 Dist. restrs. and SS energy: 45.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1349.025807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.025807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.248624 (E_RNA) where: Base-Base interactions energy: -947.271 where: short stacking energy: -393.663 Base-Backbone interact. energy: -2.348 local terms energy: -445.629719 where: bonds (distance) C4'-P energy: -78.020 bonds (distance) P-C4' energy: -86.937 flat angles C4'-P-C4' energy: -102.800 flat angles P-C4'-P energy: -64.902 tors. eta vs tors. theta energy: -112.971 Dist. restrs. and SS energy: 46.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1309.170493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.170493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.613460 (E_RNA) where: Base-Base interactions energy: -914.424 where: short stacking energy: -372.660 Base-Backbone interact. energy: -2.988 local terms energy: -441.201509 where: bonds (distance) C4'-P energy: -89.397 bonds (distance) P-C4' energy: -90.542 flat angles C4'-P-C4' energy: -84.217 flat angles P-C4'-P energy: -66.969 tors. eta vs tors. theta energy: -110.077 Dist. restrs. and SS energy: 49.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1284.743184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.743184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.514576 (E_RNA) where: Base-Base interactions energy: -903.430 where: short stacking energy: -397.972 Base-Backbone interact. energy: -0.981 local terms energy: -427.103486 where: bonds (distance) C4'-P energy: -83.681 bonds (distance) P-C4' energy: -72.555 flat angles C4'-P-C4' energy: -90.016 flat angles P-C4'-P energy: -59.992 tors. eta vs tors. theta energy: -120.859 Dist. restrs. and SS energy: 46.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1193.656973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.656973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.971056 (E_RNA) where: Base-Base interactions energy: -846.426 where: short stacking energy: -341.340 Base-Backbone interact. energy: -1.146 local terms energy: -389.398953 where: bonds (distance) C4'-P energy: -83.314 bonds (distance) P-C4' energy: -72.528 flat angles C4'-P-C4' energy: -81.065 flat angles P-C4'-P energy: -50.691 tors. eta vs tors. theta energy: -101.800 Dist. restrs. and SS energy: 43.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1095.531495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.531495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.171059 (E_RNA) where: Base-Base interactions energy: -804.786 where: short stacking energy: -331.372 Base-Backbone interact. energy: 3.068 local terms energy: -340.452616 where: bonds (distance) C4'-P energy: -77.842 bonds (distance) P-C4' energy: -58.934 flat angles C4'-P-C4' energy: -75.963 flat angles P-C4'-P energy: -41.756 tors. eta vs tors. theta energy: -85.958 Dist. restrs. and SS energy: 46.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -963.065811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.065811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.944076 (E_RNA) where: Base-Base interactions energy: -677.450 where: short stacking energy: -294.441 Base-Backbone interact. energy: 1.652 local terms energy: -331.145943 where: bonds (distance) C4'-P energy: -71.962 bonds (distance) P-C4' energy: -71.676 flat angles C4'-P-C4' energy: -58.166 flat angles P-C4'-P energy: -53.150 tors. eta vs tors. theta energy: -76.192 Dist. restrs. and SS energy: 43.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1528.176760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.176760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.896555 (E_RNA) where: Base-Base interactions energy: -1089.851 where: short stacking energy: -452.217 Base-Backbone interact. energy: -2.082 local terms energy: -479.964221 where: bonds (distance) C4'-P energy: -80.025 bonds (distance) P-C4' energy: -83.865 flat angles C4'-P-C4' energy: -103.079 flat angles P-C4'-P energy: -74.827 tors. eta vs tors. theta energy: -138.169 Dist. restrs. and SS energy: 43.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1498.454817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.454817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.530675 (E_RNA) where: Base-Base interactions energy: -1056.530 where: short stacking energy: -460.937 Base-Backbone interact. energy: -0.056 local terms energy: -483.944030 where: bonds (distance) C4'-P energy: -85.837 bonds (distance) P-C4' energy: -84.220 flat angles C4'-P-C4' energy: -107.990 flat angles P-C4'-P energy: -66.828 tors. eta vs tors. theta energy: -139.069 Dist. restrs. and SS energy: 42.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1447.506672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.506672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.482026 (E_RNA) where: Base-Base interactions energy: -1031.633 where: short stacking energy: -456.402 Base-Backbone interact. energy: 0.775 local terms energy: -459.624113 where: bonds (distance) C4'-P energy: -72.552 bonds (distance) P-C4' energy: -87.224 flat angles C4'-P-C4' energy: -94.726 flat angles P-C4'-P energy: -71.923 tors. eta vs tors. theta energy: -133.200 Dist. restrs. and SS energy: 42.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1377.261472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.261472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.430903 (E_RNA) where: Base-Base interactions energy: -947.476 where: short stacking energy: -406.074 Base-Backbone interact. energy: -2.081 local terms energy: -479.874182 where: bonds (distance) C4'-P energy: -92.604 bonds (distance) P-C4' energy: -92.899 flat angles C4'-P-C4' energy: -98.013 flat angles P-C4'-P energy: -70.442 tors. eta vs tors. theta energy: -125.916 Dist. restrs. and SS energy: 52.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1357.395650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.395650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.021144 (E_RNA) where: Base-Base interactions energy: -966.962 where: short stacking energy: -397.965 Base-Backbone interact. energy: 0.423 local terms energy: -443.482125 where: bonds (distance) C4'-P energy: -80.028 bonds (distance) P-C4' energy: -87.224 flat angles C4'-P-C4' energy: -94.107 flat angles P-C4'-P energy: -58.681 tors. eta vs tors. theta energy: -123.442 Dist. restrs. and SS energy: 52.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1319.102128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.102128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.381837 (E_RNA) where: Base-Base interactions energy: -932.413 where: short stacking energy: -390.048 Base-Backbone interact. energy: 0.067 local terms energy: -426.035630 where: bonds (distance) C4'-P energy: -79.337 bonds (distance) P-C4' energy: -75.495 flat angles C4'-P-C4' energy: -91.799 flat angles P-C4'-P energy: -68.857 tors. eta vs tors. theta energy: -110.548 Dist. restrs. and SS energy: 39.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1212.529131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.529131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.299458 (E_RNA) where: Base-Base interactions energy: -848.943 where: short stacking energy: -363.025 Base-Backbone interact. energy: 0.084 local terms energy: -408.441197 where: bonds (distance) C4'-P energy: -75.307 bonds (distance) P-C4' energy: -77.340 flat angles C4'-P-C4' energy: -91.421 flat angles P-C4'-P energy: -58.169 tors. eta vs tors. theta energy: -106.205 Dist. restrs. and SS energy: 44.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1212.303384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.303384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.286131 (E_RNA) where: Base-Base interactions energy: -885.772 where: short stacking energy: -365.315 Base-Backbone interact. energy: 1.290 local terms energy: -379.804406 where: bonds (distance) C4'-P energy: -66.581 bonds (distance) P-C4' energy: -72.624 flat angles C4'-P-C4' energy: -98.498 flat angles P-C4'-P energy: -48.704 tors. eta vs tors. theta energy: -93.397 Dist. restrs. and SS energy: 51.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1046.828691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.828691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.512552 (E_RNA) where: Base-Base interactions energy: -743.393 where: short stacking energy: -303.376 Base-Backbone interact. energy: -0.296 local terms energy: -352.823572 where: bonds (distance) C4'-P energy: -67.404 bonds (distance) P-C4' energy: -59.691 flat angles C4'-P-C4' energy: -79.732 flat angles P-C4'-P energy: -55.533 tors. eta vs tors. theta energy: -90.463 Dist. restrs. and SS energy: 49.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -909.139125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.139125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.449067 (E_RNA) where: Base-Base interactions energy: -605.553 where: short stacking energy: -256.520 Base-Backbone interact. energy: -2.904 local terms energy: -340.992506 where: bonds (distance) C4'-P energy: -81.354 bonds (distance) P-C4' energy: -62.445 flat angles C4'-P-C4' energy: -75.037 flat angles P-C4'-P energy: -56.341 tors. eta vs tors. theta energy: -65.815 Dist. restrs. and SS energy: 40.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1556.854704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.854704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.533713 (E_RNA) where: Base-Base interactions energy: -1089.613 where: short stacking energy: -442.408 Base-Backbone interact. energy: -1.795 local terms energy: -513.125477 where: bonds (distance) C4'-P energy: -95.076 bonds (distance) P-C4' energy: -93.230 flat angles C4'-P-C4' energy: -106.449 flat angles P-C4'-P energy: -75.025 tors. eta vs tors. theta energy: -143.346 Dist. restrs. and SS energy: 47.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1467.436913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.436913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.824170 (E_RNA) where: Base-Base interactions energy: -1023.056 where: short stacking energy: -438.243 Base-Backbone interact. energy: -0.762 local terms energy: -485.005959 where: bonds (distance) C4'-P energy: -87.675 bonds (distance) P-C4' energy: -93.861 flat angles C4'-P-C4' energy: -99.129 flat angles P-C4'-P energy: -68.269 tors. eta vs tors. theta energy: -136.072 Dist. restrs. and SS energy: 41.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1429.865275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.865275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.539909 (E_RNA) where: Base-Base interactions energy: -1008.683 where: short stacking energy: -417.403 Base-Backbone interact. energy: 0.669 local terms energy: -470.525928 where: bonds (distance) C4'-P energy: -91.792 bonds (distance) P-C4' energy: -95.544 flat angles C4'-P-C4' energy: -103.147 flat angles P-C4'-P energy: -55.854 tors. eta vs tors. theta energy: -124.189 Dist. restrs. and SS energy: 48.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1400.220386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.220386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.777893 (E_RNA) where: Base-Base interactions energy: -984.812 where: short stacking energy: -415.235 Base-Backbone interact. energy: -1.811 local terms energy: -457.153995 where: bonds (distance) C4'-P energy: -81.301 bonds (distance) P-C4' energy: -89.064 flat angles C4'-P-C4' energy: -87.476 flat angles P-C4'-P energy: -70.210 tors. eta vs tors. theta energy: -129.104 Dist. restrs. and SS energy: 43.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1363.689790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.689790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.336180 (E_RNA) where: Base-Base interactions energy: -942.961 where: short stacking energy: -397.436 Base-Backbone interact. energy: -4.576 local terms energy: -463.800030 where: bonds (distance) C4'-P energy: -85.673 bonds (distance) P-C4' energy: -92.836 flat angles C4'-P-C4' energy: -95.060 flat angles P-C4'-P energy: -58.927 tors. eta vs tors. theta energy: -131.304 Dist. restrs. and SS energy: 47.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1339.444973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.444973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.483873 (E_RNA) where: Base-Base interactions energy: -943.478 where: short stacking energy: -403.096 Base-Backbone interact. energy: -1.070 local terms energy: -435.935257 where: bonds (distance) C4'-P energy: -74.927 bonds (distance) P-C4' energy: -65.636 flat angles C4'-P-C4' energy: -88.146 flat angles P-C4'-P energy: -72.673 tors. eta vs tors. theta energy: -134.553 Dist. restrs. and SS energy: 41.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1216.729328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.729328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.271589 (E_RNA) where: Base-Base interactions energy: -857.443 where: short stacking energy: -362.171 Base-Backbone interact. energy: -1.445 local terms energy: -401.383515 where: bonds (distance) C4'-P energy: -61.579 bonds (distance) P-C4' energy: -79.745 flat angles C4'-P-C4' energy: -83.292 flat angles P-C4'-P energy: -68.179 tors. eta vs tors. theta energy: -108.588 Dist. restrs. and SS energy: 43.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1219.958912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.958912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.343031 (E_RNA) where: Base-Base interactions energy: -882.232 where: short stacking energy: -375.087 Base-Backbone interact. energy: 0.124 local terms energy: -385.235026 where: bonds (distance) C4'-P energy: -65.973 bonds (distance) P-C4' energy: -86.086 flat angles C4'-P-C4' energy: -78.086 flat angles P-C4'-P energy: -49.143 tors. eta vs tors. theta energy: -105.948 Dist. restrs. and SS energy: 47.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1107.652074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.652074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.514890 (E_RNA) where: Base-Base interactions energy: -770.965 where: short stacking energy: -308.658 Base-Backbone interact. energy: -2.938 local terms energy: -374.612013 where: bonds (distance) C4'-P energy: -61.928 bonds (distance) P-C4' energy: -79.581 flat angles C4'-P-C4' energy: -82.629 flat angles P-C4'-P energy: -54.318 tors. eta vs tors. theta energy: -96.155 Dist. restrs. and SS energy: 40.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -954.434604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.434604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.176693 (E_RNA) where: Base-Base interactions energy: -646.372 where: short stacking energy: -293.734 Base-Backbone interact. energy: -0.244 local terms energy: -358.560025 where: bonds (distance) C4'-P energy: -73.053 bonds (distance) P-C4' energy: -75.167 flat angles C4'-P-C4' energy: -73.245 flat angles P-C4'-P energy: -41.563 tors. eta vs tors. theta energy: -95.532 Dist. restrs. and SS energy: 50.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1570.573843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.573843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.574607 (E_RNA) where: Base-Base interactions energy: -1094.016 where: short stacking energy: -461.236 Base-Backbone interact. energy: -1.380 local terms energy: -522.178944 where: bonds (distance) C4'-P energy: -99.680 bonds (distance) P-C4' energy: -103.770 flat angles C4'-P-C4' energy: -105.618 flat angles P-C4'-P energy: -72.446 tors. eta vs tors. theta energy: -140.664 Dist. restrs. and SS energy: 47.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1467.136432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.136432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.692553 (E_RNA) where: Base-Base interactions energy: -1033.947 where: short stacking energy: -441.041 Base-Backbone interact. energy: -0.143 local terms energy: -476.602526 where: bonds (distance) C4'-P energy: -95.028 bonds (distance) P-C4' energy: -78.621 flat angles C4'-P-C4' energy: -100.914 flat angles P-C4'-P energy: -67.105 tors. eta vs tors. theta energy: -134.935 Dist. restrs. and SS energy: 43.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1414.960400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.960400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.140702 (E_RNA) where: Base-Base interactions energy: -995.160 where: short stacking energy: -418.691 Base-Backbone interact. energy: -0.952 local terms energy: -461.029408 where: bonds (distance) C4'-P energy: -76.991 bonds (distance) P-C4' energy: -87.421 flat angles C4'-P-C4' energy: -103.833 flat angles P-C4'-P energy: -65.064 tors. eta vs tors. theta energy: -127.722 Dist. restrs. and SS energy: 42.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1392.158133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.158133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.052824 (E_RNA) where: Base-Base interactions energy: -997.725 where: short stacking energy: -437.369 Base-Backbone interact. energy: -0.236 local terms energy: -442.091438 where: bonds (distance) C4'-P energy: -70.235 bonds (distance) P-C4' energy: -75.568 flat angles C4'-P-C4' energy: -99.708 flat angles P-C4'-P energy: -61.614 tors. eta vs tors. theta energy: -134.967 Dist. restrs. and SS energy: 47.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1343.131331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.131331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.760496 (E_RNA) where: Base-Base interactions energy: -958.768 where: short stacking energy: -388.929 Base-Backbone interact. energy: 0.134 local terms energy: -426.127253 where: bonds (distance) C4'-P energy: -81.185 bonds (distance) P-C4' energy: -56.205 flat angles C4'-P-C4' energy: -92.652 flat angles P-C4'-P energy: -62.586 tors. eta vs tors. theta energy: -133.499 Dist. restrs. and SS energy: 41.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1323.918950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.918950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.837867 (E_RNA) where: Base-Base interactions energy: -942.518 where: short stacking energy: -398.432 Base-Backbone interact. energy: -1.183 local terms energy: -424.137136 where: bonds (distance) C4'-P energy: -75.117 bonds (distance) P-C4' energy: -74.838 flat angles C4'-P-C4' energy: -92.490 flat angles P-C4'-P energy: -59.533 tors. eta vs tors. theta energy: -122.159 Dist. restrs. and SS energy: 43.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1234.450941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.450941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.176767 (E_RNA) where: Base-Base interactions energy: -872.432 where: short stacking energy: -352.343 Base-Backbone interact. energy: -1.262 local terms energy: -412.482778 where: bonds (distance) C4'-P energy: -79.070 bonds (distance) P-C4' energy: -76.943 flat angles C4'-P-C4' energy: -93.002 flat angles P-C4'-P energy: -54.778 tors. eta vs tors. theta energy: -108.689 Dist. restrs. and SS energy: 51.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1180.487377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.487377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.586052 (E_RNA) where: Base-Base interactions energy: -805.878 where: short stacking energy: -329.690 Base-Backbone interact. energy: -2.261 local terms energy: -416.446955 where: bonds (distance) C4'-P energy: -86.261 bonds (distance) P-C4' energy: -79.776 flat angles C4'-P-C4' energy: -88.611 flat angles P-C4'-P energy: -62.545 tors. eta vs tors. theta energy: -99.253 Dist. restrs. and SS energy: 44.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1070.615613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.615613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.863218 (E_RNA) where: Base-Base interactions energy: -762.053 where: short stacking energy: -327.527 Base-Backbone interact. energy: 1.030 local terms energy: -358.839347 where: bonds (distance) C4'-P energy: -72.196 bonds (distance) P-C4' energy: -74.694 flat angles C4'-P-C4' energy: -70.657 flat angles P-C4'-P energy: -48.367 tors. eta vs tors. theta energy: -92.924 Dist. restrs. and SS energy: 49.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -950.352833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.352833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.027182 (E_RNA) where: Base-Base interactions energy: -649.239 where: short stacking energy: -287.228 Base-Backbone interact. energy: 1.759 local terms energy: -354.547233 where: bonds (distance) C4'-P energy: -64.364 bonds (distance) P-C4' energy: -81.391 flat angles C4'-P-C4' energy: -73.853 flat angles P-C4'-P energy: -47.562 tors. eta vs tors. theta energy: -87.378 Dist. restrs. and SS energy: 51.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1524.866704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.866704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.804800 (E_RNA) where: Base-Base interactions energy: -1081.022 where: short stacking energy: -463.478 Base-Backbone interact. energy: -2.915 local terms energy: -485.867996 where: bonds (distance) C4'-P energy: -94.049 bonds (distance) P-C4' energy: -75.719 flat angles C4'-P-C4' energy: -109.419 flat angles P-C4'-P energy: -72.239 tors. eta vs tors. theta energy: -134.442 Dist. restrs. and SS energy: 44.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1466.345609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.345609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.948039 (E_RNA) where: Base-Base interactions energy: -1020.284 where: short stacking energy: -424.451 Base-Backbone interact. energy: -1.511 local terms energy: -486.152433 where: bonds (distance) C4'-P energy: -82.876 bonds (distance) P-C4' energy: -94.248 flat angles C4'-P-C4' energy: -103.472 flat angles P-C4'-P energy: -77.137 tors. eta vs tors. theta energy: -128.420 Dist. restrs. and SS energy: 41.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1422.499811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.499811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.375150 (E_RNA) where: Base-Base interactions energy: -1005.967 where: short stacking energy: -431.171 Base-Backbone interact. energy: -2.328 local terms energy: -458.080621 where: bonds (distance) C4'-P energy: -84.946 bonds (distance) P-C4' energy: -91.246 flat angles C4'-P-C4' energy: -99.988 flat angles P-C4'-P energy: -58.608 tors. eta vs tors. theta energy: -123.292 Dist. restrs. and SS energy: 43.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1404.755623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.755623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.977884 (E_RNA) where: Base-Base interactions energy: -992.848 where: short stacking energy: -405.616 Base-Backbone interact. energy: -1.518 local terms energy: -451.612243 where: bonds (distance) C4'-P energy: -77.561 bonds (distance) P-C4' energy: -72.538 flat angles C4'-P-C4' energy: -99.338 flat angles P-C4'-P energy: -77.486 tors. eta vs tors. theta energy: -124.689 Dist. restrs. and SS energy: 41.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1349.315531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.315531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.239237 (E_RNA) where: Base-Base interactions energy: -974.591 where: short stacking energy: -390.591 Base-Backbone interact. energy: 0.583 local terms energy: -421.230759 where: bonds (distance) C4'-P energy: -56.242 bonds (distance) P-C4' energy: -75.203 flat angles C4'-P-C4' energy: -99.848 flat angles P-C4'-P energy: -73.095 tors. eta vs tors. theta energy: -116.843 Dist. restrs. and SS energy: 45.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1332.626617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.626617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.220218 (E_RNA) where: Base-Base interactions energy: -935.794 where: short stacking energy: -387.097 Base-Backbone interact. energy: -1.037 local terms energy: -440.389141 where: bonds (distance) C4'-P energy: -61.397 bonds (distance) P-C4' energy: -90.963 flat angles C4'-P-C4' energy: -99.150 flat angles P-C4'-P energy: -63.549 tors. eta vs tors. theta energy: -125.330 Dist. restrs. and SS energy: 44.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1230.878626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.878626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.805214 (E_RNA) where: Base-Base interactions energy: -858.454 where: short stacking energy: -366.749 Base-Backbone interact. energy: -2.989 local terms energy: -413.362179 where: bonds (distance) C4'-P energy: -72.635 bonds (distance) P-C4' energy: -78.242 flat angles C4'-P-C4' energy: -91.144 flat angles P-C4'-P energy: -62.621 tors. eta vs tors. theta energy: -108.721 Dist. restrs. and SS energy: 43.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1173.168248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.168248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.116874 (E_RNA) where: Base-Base interactions energy: -842.666 where: short stacking energy: -344.840 Base-Backbone interact. energy: -2.492 local terms energy: -373.958737 where: bonds (distance) C4'-P energy: -64.337 bonds (distance) P-C4' energy: -69.221 flat angles C4'-P-C4' energy: -92.856 flat angles P-C4'-P energy: -48.131 tors. eta vs tors. theta energy: -99.413 Dist. restrs. and SS energy: 45.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1107.180410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.180410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.994079 (E_RNA) where: Base-Base interactions energy: -790.668 where: short stacking energy: -329.467 Base-Backbone interact. energy: -1.558 local terms energy: -358.767575 where: bonds (distance) C4'-P energy: -62.514 bonds (distance) P-C4' energy: -83.552 flat angles C4'-P-C4' energy: -78.156 flat angles P-C4'-P energy: -43.372 tors. eta vs tors. theta energy: -91.174 Dist. restrs. and SS energy: 43.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -983.519283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.519283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.577177 (E_RNA) where: Base-Base interactions energy: -727.108 where: short stacking energy: -293.145 Base-Backbone interact. energy: 0.676 local terms energy: -306.144208 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -62.666 flat angles C4'-P-C4' energy: -86.563 flat angles P-C4'-P energy: -47.959 tors. eta vs tors. theta energy: -67.029 Dist. restrs. and SS energy: 49.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1538.105024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.105024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.401466 (E_RNA) where: Base-Base interactions energy: -1087.877 where: short stacking energy: -465.092 Base-Backbone interact. energy: 0.193 local terms energy: -497.717644 where: bonds (distance) C4'-P energy: -86.802 bonds (distance) P-C4' energy: -93.025 flat angles C4'-P-C4' energy: -106.848 flat angles P-C4'-P energy: -73.333 tors. eta vs tors. theta energy: -137.709 Dist. restrs. and SS energy: 47.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1476.361322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.361322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.156387 (E_RNA) where: Base-Base interactions energy: -1032.928 where: short stacking energy: -443.307 Base-Backbone interact. energy: -1.651 local terms energy: -487.578116 where: bonds (distance) C4'-P energy: -85.239 bonds (distance) P-C4' energy: -94.299 flat angles C4'-P-C4' energy: -105.843 flat angles P-C4'-P energy: -64.542 tors. eta vs tors. theta energy: -137.655 Dist. restrs. and SS energy: 45.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1425.038446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.038446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.551911 (E_RNA) where: Base-Base interactions energy: -1020.642 where: short stacking energy: -419.491 Base-Backbone interact. energy: -1.054 local terms energy: -446.855728 where: bonds (distance) C4'-P energy: -92.118 bonds (distance) P-C4' energy: -86.895 flat angles C4'-P-C4' energy: -94.378 flat angles P-C4'-P energy: -48.314 tors. eta vs tors. theta energy: -125.151 Dist. restrs. and SS energy: 43.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1369.591201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.591201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.976320 (E_RNA) where: Base-Base interactions energy: -977.223 where: short stacking energy: -417.339 Base-Backbone interact. energy: -0.390 local terms energy: -432.363671 where: bonds (distance) C4'-P energy: -82.418 bonds (distance) P-C4' energy: -83.442 flat angles C4'-P-C4' energy: -90.809 flat angles P-C4'-P energy: -60.676 tors. eta vs tors. theta energy: -115.018 Dist. restrs. and SS energy: 40.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1339.422875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.422875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.675939 (E_RNA) where: Base-Base interactions energy: -955.447 where: short stacking energy: -414.372 Base-Backbone interact. energy: -1.583 local terms energy: -428.646042 where: bonds (distance) C4'-P energy: -76.713 bonds (distance) P-C4' energy: -80.172 flat angles C4'-P-C4' energy: -90.767 flat angles P-C4'-P energy: -55.688 tors. eta vs tors. theta energy: -125.306 Dist. restrs. and SS energy: 46.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1283.609607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.609607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.965020 (E_RNA) where: Base-Base interactions energy: -902.295 where: short stacking energy: -363.327 Base-Backbone interact. energy: -1.111 local terms energy: -421.558728 where: bonds (distance) C4'-P energy: -73.272 bonds (distance) P-C4' energy: -82.522 flat angles C4'-P-C4' energy: -83.747 flat angles P-C4'-P energy: -72.625 tors. eta vs tors. theta energy: -109.392 Dist. restrs. and SS energy: 41.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1269.999864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.999864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.655858 (E_RNA) where: Base-Base interactions energy: -893.904 where: short stacking energy: -371.227 Base-Backbone interact. energy: 0.497 local terms energy: -421.249409 where: bonds (distance) C4'-P energy: -78.976 bonds (distance) P-C4' energy: -80.102 flat angles C4'-P-C4' energy: -88.320 flat angles P-C4'-P energy: -59.435 tors. eta vs tors. theta energy: -114.416 Dist. restrs. and SS energy: 44.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1204.609109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.609109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.768885 (E_RNA) where: Base-Base interactions energy: -854.676 where: short stacking energy: -371.614 Base-Backbone interact. energy: -2.301 local terms energy: -388.792326 where: bonds (distance) C4'-P energy: -70.055 bonds (distance) P-C4' energy: -62.924 flat angles C4'-P-C4' energy: -88.825 flat angles P-C4'-P energy: -58.508 tors. eta vs tors. theta energy: -108.481 Dist. restrs. and SS energy: 41.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1171.353991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.353991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.990486 (E_RNA) where: Base-Base interactions energy: -838.181 where: short stacking energy: -324.937 Base-Backbone interact. energy: -1.563 local terms energy: -376.245846 where: bonds (distance) C4'-P energy: -74.549 bonds (distance) P-C4' energy: -80.253 flat angles C4'-P-C4' energy: -78.378 flat angles P-C4'-P energy: -46.406 tors. eta vs tors. theta energy: -96.660 Dist. restrs. and SS energy: 44.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -982.521193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.521193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.289057 (E_RNA) where: Base-Base interactions energy: -692.395 where: short stacking energy: -279.151 Base-Backbone interact. energy: -3.077 local terms energy: -335.817175 where: bonds (distance) C4'-P energy: -65.022 bonds (distance) P-C4' energy: -64.918 flat angles C4'-P-C4' energy: -77.974 flat angles P-C4'-P energy: -57.125 tors. eta vs tors. theta energy: -70.779 Dist. restrs. and SS energy: 48.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1544.558106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.558106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.626545 (E_RNA) where: Base-Base interactions energy: -1089.370 where: short stacking energy: -451.382 Base-Backbone interact. energy: -0.362 local terms energy: -500.894734 where: bonds (distance) C4'-P energy: -90.748 bonds (distance) P-C4' energy: -81.963 flat angles C4'-P-C4' energy: -102.856 flat angles P-C4'-P energy: -80.832 tors. eta vs tors. theta energy: -144.496 Dist. restrs. and SS energy: 46.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1456.908465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.908465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.637000 (E_RNA) where: Base-Base interactions energy: -1029.181 where: short stacking energy: -452.598 Base-Backbone interact. energy: 1.508 local terms energy: -474.964443 where: bonds (distance) C4'-P energy: -73.620 bonds (distance) P-C4' energy: -93.744 flat angles C4'-P-C4' energy: -116.193 flat angles P-C4'-P energy: -60.880 tors. eta vs tors. theta energy: -130.527 Dist. restrs. and SS energy: 45.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1450.683523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.683523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.529529 (E_RNA) where: Base-Base interactions energy: -1032.404 where: short stacking energy: -434.964 Base-Backbone interact. energy: 1.933 local terms energy: -465.058113 where: bonds (distance) C4'-P energy: -89.471 bonds (distance) P-C4' energy: -78.474 flat angles C4'-P-C4' energy: -96.717 flat angles P-C4'-P energy: -65.849 tors. eta vs tors. theta energy: -134.547 Dist. restrs. and SS energy: 44.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1397.360700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.360700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.756846 (E_RNA) where: Base-Base interactions energy: -986.591 where: short stacking energy: -417.047 Base-Backbone interact. energy: -0.609 local terms energy: -450.557260 where: bonds (distance) C4'-P energy: -75.076 bonds (distance) P-C4' energy: -78.477 flat angles C4'-P-C4' energy: -102.652 flat angles P-C4'-P energy: -69.951 tors. eta vs tors. theta energy: -124.402 Dist. restrs. and SS energy: 40.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1352.522680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.522680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.327915 (E_RNA) where: Base-Base interactions energy: -957.756 where: short stacking energy: -403.016 Base-Backbone interact. energy: -1.380 local terms energy: -436.191573 where: bonds (distance) C4'-P energy: -83.762 bonds (distance) P-C4' energy: -64.535 flat angles C4'-P-C4' energy: -102.775 flat angles P-C4'-P energy: -60.922 tors. eta vs tors. theta energy: -124.197 Dist. restrs. and SS energy: 42.805 (S_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: 409 Temperature: 1.150000 Total energy: -1307.443578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.443578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.011763 (E_RNA) where: Base-Base interactions energy: -908.096 where: short stacking energy: -365.778 Base-Backbone interact. energy: -1.414 local terms energy: -440.501835 where: bonds (distance) C4'-P energy: -81.973 bonds (distance) P-C4' energy: -79.054 flat angles C4'-P-C4' energy: -94.175 flat angles P-C4'-P energy: -66.643 tors. eta vs tors. theta energy: -118.658 Dist. restrs. and SS energy: 42.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1280.765676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.765676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.079822 (E_RNA) where: Base-Base interactions energy: -907.191 where: short stacking energy: -391.875 Base-Backbone interact. energy: -1.118 local terms energy: -420.770735 where: bonds (distance) C4'-P energy: -79.869 bonds (distance) P-C4' energy: -74.655 flat angles C4'-P-C4' energy: -97.510 flat angles P-C4'-P energy: -53.939 tors. eta vs tors. theta energy: -114.797 Dist. restrs. and SS energy: 48.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1174.718228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.718228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.902173 (E_RNA) where: Base-Base interactions energy: -811.358 where: short stacking energy: -337.098 Base-Backbone interact. energy: -1.011 local terms energy: -409.533775 where: bonds (distance) C4'-P energy: -75.295 bonds (distance) P-C4' energy: -80.493 flat angles C4'-P-C4' energy: -81.158 flat angles P-C4'-P energy: -55.433 tors. eta vs tors. theta energy: -117.154 Dist. restrs. and SS energy: 47.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1119.268952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.268952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.100256 (E_RNA) where: Base-Base interactions energy: -789.025 where: short stacking energy: -309.063 Base-Backbone interact. energy: -1.064 local terms energy: -379.012133 where: bonds (distance) C4'-P energy: -72.389 bonds (distance) P-C4' energy: -76.089 flat angles C4'-P-C4' energy: -84.558 flat angles P-C4'-P energy: -52.619 tors. eta vs tors. theta energy: -93.357 Dist. restrs. and SS energy: 49.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -981.208695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.208695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.266823 (E_RNA) where: Base-Base interactions energy: -689.563 where: short stacking energy: -280.961 Base-Backbone interact. energy: -2.344 local terms energy: -340.360119 where: bonds (distance) C4'-P energy: -73.437 bonds (distance) P-C4' energy: -72.330 flat angles C4'-P-C4' energy: -64.336 flat angles P-C4'-P energy: -50.406 tors. eta vs tors. theta energy: -79.851 Dist. restrs. and SS energy: 51.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1564.880030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.880030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.369482 (E_RNA) where: Base-Base interactions energy: -1087.890 where: short stacking energy: -454.066 Base-Backbone interact. energy: -1.146 local terms energy: -524.333876 where: bonds (distance) C4'-P energy: -91.318 bonds (distance) P-C4' energy: -99.234 flat angles C4'-P-C4' energy: -112.614 flat angles P-C4'-P energy: -76.141 tors. eta vs tors. theta energy: -145.028 Dist. restrs. and SS energy: 48.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1457.204472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.204472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.566931 (E_RNA) where: Base-Base interactions energy: -1010.622 where: short stacking energy: -452.594 Base-Backbone interact. energy: -1.992 local terms energy: -487.953592 where: bonds (distance) C4'-P energy: -84.011 bonds (distance) P-C4' energy: -94.646 flat angles C4'-P-C4' energy: -108.112 flat angles P-C4'-P energy: -71.492 tors. eta vs tors. theta energy: -129.694 Dist. restrs. and SS energy: 43.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1424.978660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.978660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.900890 (E_RNA) where: Base-Base interactions energy: -993.492 where: short stacking energy: -413.386 Base-Backbone interact. energy: 0.001 local terms energy: -471.409327 where: bonds (distance) C4'-P energy: -84.832 bonds (distance) P-C4' energy: -88.746 flat angles C4'-P-C4' energy: -100.776 flat angles P-C4'-P energy: -68.971 tors. eta vs tors. theta energy: -128.084 Dist. restrs. and SS energy: 39.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1388.786376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.786376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.913640 (E_RNA) where: Base-Base interactions energy: -983.042 where: short stacking energy: -413.897 Base-Backbone interact. energy: 3.851 local terms energy: -452.722461 where: bonds (distance) C4'-P energy: -72.794 bonds (distance) P-C4' energy: -87.708 flat angles C4'-P-C4' energy: -95.958 flat angles P-C4'-P energy: -69.259 tors. eta vs tors. theta energy: -127.003 Dist. restrs. and SS energy: 43.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1346.951115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.951115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.137681 (E_RNA) where: Base-Base interactions energy: -964.091 where: short stacking energy: -414.928 Base-Backbone interact. energy: -3.449 local terms energy: -423.598430 where: bonds (distance) C4'-P energy: -66.629 bonds (distance) P-C4' energy: -85.998 flat angles C4'-P-C4' energy: -86.618 flat angles P-C4'-P energy: -63.003 tors. eta vs tors. theta energy: -121.350 Dist. restrs. and SS energy: 44.187 (S_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: 410 Temperature: 1.150000 Total energy: -1317.308328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.308328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.712195 (E_RNA) where: Base-Base interactions energy: -936.448 where: short stacking energy: -382.839 Base-Backbone interact. energy: -0.470 local terms energy: -423.793974 where: bonds (distance) C4'-P energy: -90.389 bonds (distance) P-C4' energy: -81.453 flat angles C4'-P-C4' energy: -90.468 flat angles P-C4'-P energy: -48.912 tors. eta vs tors. theta energy: -112.572 Dist. restrs. and SS energy: 43.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1264.670291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.670291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.695997 (E_RNA) where: Base-Base interactions energy: -910.002 where: short stacking energy: -366.109 Base-Backbone interact. energy: -0.907 local terms energy: -399.787360 where: bonds (distance) C4'-P energy: -82.917 bonds (distance) P-C4' energy: -74.697 flat angles C4'-P-C4' energy: -87.523 flat angles P-C4'-P energy: -55.320 tors. eta vs tors. theta energy: -99.330 Dist. restrs. and SS energy: 46.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1188.818213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.818213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.481614 (E_RNA) where: Base-Base interactions energy: -834.208 where: short stacking energy: -345.461 Base-Backbone interact. energy: 1.258 local terms energy: -403.530736 where: bonds (distance) C4'-P energy: -78.790 bonds (distance) P-C4' energy: -78.124 flat angles C4'-P-C4' energy: -80.140 flat angles P-C4'-P energy: -68.597 tors. eta vs tors. theta energy: -97.881 Dist. restrs. and SS energy: 47.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1140.675828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.675828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.831909 (E_RNA) where: Base-Base interactions energy: -820.846 where: short stacking energy: -325.514 Base-Backbone interact. energy: 2.602 local terms energy: -368.587572 where: bonds (distance) C4'-P energy: -58.796 bonds (distance) P-C4' energy: -71.164 flat angles C4'-P-C4' energy: -90.095 flat angles P-C4'-P energy: -47.978 tors. eta vs tors. theta energy: -100.555 Dist. restrs. and SS energy: 46.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1002.094248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.094248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.592325 (E_RNA) where: Base-Base interactions energy: -704.762 where: short stacking energy: -279.952 Base-Backbone interact. energy: -1.272 local terms energy: -340.558535 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -76.637 flat angles C4'-P-C4' energy: -91.405 flat angles P-C4'-P energy: -43.461 tors. eta vs tors. theta energy: -81.498 Dist. restrs. and SS energy: 44.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1562.569872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.569872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.155376 (E_RNA) where: Base-Base interactions energy: -1109.128 where: short stacking energy: -447.570 Base-Backbone interact. energy: -1.760 local terms energy: -500.267814 where: bonds (distance) C4'-P energy: -88.364 bonds (distance) P-C4' energy: -92.757 flat angles C4'-P-C4' energy: -105.849 flat angles P-C4'-P energy: -72.194 tors. eta vs tors. theta energy: -141.103 Dist. restrs. and SS energy: 48.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1425.739481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.739481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.348113 (E_RNA) where: Base-Base interactions energy: -1003.120 where: short stacking energy: -446.015 Base-Backbone interact. energy: -0.496 local terms energy: -466.731378 where: bonds (distance) C4'-P energy: -80.092 bonds (distance) P-C4' energy: -100.809 flat angles C4'-P-C4' energy: -98.032 flat angles P-C4'-P energy: -60.974 tors. eta vs tors. theta energy: -126.825 Dist. restrs. and SS energy: 44.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1429.453239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.453239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.574142 (E_RNA) where: Base-Base interactions energy: -992.909 where: short stacking energy: -408.165 Base-Backbone interact. energy: -0.680 local terms energy: -477.985613 where: bonds (distance) C4'-P energy: -85.540 bonds (distance) P-C4' energy: -97.520 flat angles C4'-P-C4' energy: -99.001 flat angles P-C4'-P energy: -70.120 tors. eta vs tors. theta energy: -125.803 Dist. restrs. and SS energy: 42.121 (S_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: 411 Temperature: 1.050000 Total energy: -1415.761564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.761564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.376348 (E_RNA) where: Base-Base interactions energy: -975.611 where: short stacking energy: -421.619 Base-Backbone interact. energy: 0.296 local terms energy: -480.061832 where: bonds (distance) C4'-P energy: -88.397 bonds (distance) P-C4' energy: -86.880 flat angles C4'-P-C4' energy: -89.031 flat angles P-C4'-P energy: -77.072 tors. eta vs tors. theta energy: -138.682 Dist. restrs. and SS energy: 39.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1364.555314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.555314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.005962 (E_RNA) where: Base-Base interactions energy: -957.771 where: short stacking energy: -412.969 Base-Backbone interact. energy: -2.636 local terms energy: -445.599410 where: bonds (distance) C4'-P energy: -87.192 bonds (distance) P-C4' energy: -58.363 flat angles C4'-P-C4' energy: -97.572 flat angles P-C4'-P energy: -79.118 tors. eta vs tors. theta energy: -123.355 Dist. restrs. and SS energy: 41.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1266.440407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.440407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.646592 (E_RNA) where: Base-Base interactions energy: -900.627 where: short stacking energy: -377.654 Base-Backbone interact. energy: 0.166 local terms energy: -405.186246 where: bonds (distance) C4'-P energy: -86.996 bonds (distance) P-C4' energy: -76.325 flat angles C4'-P-C4' energy: -84.690 flat angles P-C4'-P energy: -42.335 tors. eta vs tors. theta energy: -114.841 Dist. restrs. and SS energy: 39.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1260.428326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.428326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.633405 (E_RNA) where: Base-Base interactions energy: -910.594 where: short stacking energy: -374.883 Base-Backbone interact. energy: -0.977 local terms energy: -397.062277 where: bonds (distance) C4'-P energy: -68.548 bonds (distance) P-C4' energy: -78.016 flat angles C4'-P-C4' energy: -70.565 flat angles P-C4'-P energy: -67.942 tors. eta vs tors. theta energy: -111.991 Dist. restrs. and SS energy: 48.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1180.957439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.957439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.473487 (E_RNA) where: Base-Base interactions energy: -848.728 where: short stacking energy: -330.495 Base-Backbone interact. energy: 5.526 local terms energy: -378.271455 where: bonds (distance) C4'-P energy: -62.424 bonds (distance) P-C4' energy: -72.585 flat angles C4'-P-C4' energy: -86.874 flat angles P-C4'-P energy: -58.955 tors. eta vs tors. theta energy: -97.434 Dist. restrs. and SS energy: 40.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1143.845341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.845341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.106300 (E_RNA) where: Base-Base interactions energy: -811.841 where: short stacking energy: -322.671 Base-Backbone interact. energy: -2.533 local terms energy: -371.732206 where: bonds (distance) C4'-P energy: -73.035 bonds (distance) P-C4' energy: -71.395 flat angles C4'-P-C4' energy: -87.241 flat angles P-C4'-P energy: -53.011 tors. eta vs tors. theta energy: -87.050 Dist. restrs. and SS energy: 42.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1018.259323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.259323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.545391 (E_RNA) where: Base-Base interactions energy: -748.089 where: short stacking energy: -298.215 Base-Backbone interact. energy: -1.483 local terms energy: -317.972893 where: bonds (distance) C4'-P energy: -54.953 bonds (distance) P-C4' energy: -61.297 flat angles C4'-P-C4' energy: -69.380 flat angles P-C4'-P energy: -57.206 tors. eta vs tors. theta energy: -75.137 Dist. restrs. and SS energy: 49.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1556.456717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.456717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.249633 (E_RNA) where: Base-Base interactions energy: -1107.040 where: short stacking energy: -470.790 Base-Backbone interact. energy: -0.899 local terms energy: -491.310301 where: bonds (distance) C4'-P energy: -95.882 bonds (distance) P-C4' energy: -86.069 flat angles C4'-P-C4' energy: -93.027 flat angles P-C4'-P energy: -70.495 tors. eta vs tors. theta energy: -145.836 Dist. restrs. and SS energy: 42.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1448.474752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.474752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.556803 (E_RNA) where: Base-Base interactions energy: -1018.029 where: short stacking energy: -435.575 Base-Backbone interact. energy: -2.679 local terms energy: -469.848772 where: bonds (distance) C4'-P energy: -75.686 bonds (distance) P-C4' energy: -84.156 flat angles C4'-P-C4' energy: -102.702 flat angles P-C4'-P energy: -71.820 tors. eta vs tors. theta energy: -135.485 Dist. restrs. and SS energy: 42.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1441.265037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.265037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.950785 (E_RNA) where: Base-Base interactions energy: -1009.084 where: short stacking energy: -433.724 Base-Backbone interact. energy: -2.250 local terms energy: -474.616390 where: bonds (distance) C4'-P energy: -87.177 bonds (distance) P-C4' energy: -81.617 flat angles C4'-P-C4' energy: -100.970 flat angles P-C4'-P energy: -71.584 tors. eta vs tors. theta energy: -133.269 Dist. restrs. and SS energy: 44.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1392.627824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.627824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.631734 (E_RNA) where: Base-Base interactions energy: -957.630 where: short stacking energy: -407.161 Base-Backbone interact. energy: -1.394 local terms energy: -474.607855 where: bonds (distance) C4'-P energy: -84.303 bonds (distance) P-C4' energy: -90.179 flat angles C4'-P-C4' energy: -106.968 flat angles P-C4'-P energy: -64.510 tors. eta vs tors. theta energy: -128.648 Dist. restrs. and SS energy: 41.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1325.476772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.476772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.088994 (E_RNA) where: Base-Base interactions energy: -931.093 where: short stacking energy: -385.895 Base-Backbone interact. energy: -1.292 local terms energy: -438.704151 where: bonds (distance) C4'-P energy: -79.043 bonds (distance) P-C4' energy: -76.415 flat angles C4'-P-C4' energy: -103.068 flat angles P-C4'-P energy: -60.381 tors. eta vs tors. theta energy: -119.797 Dist. restrs. and SS energy: 45.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1310.474848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.474848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.767840 (E_RNA) where: Base-Base interactions energy: -932.697 where: short stacking energy: -396.220 Base-Backbone interact. energy: 2.124 local terms energy: -425.195089 where: bonds (distance) C4'-P energy: -70.513 bonds (distance) P-C4' energy: -75.692 flat angles C4'-P-C4' energy: -95.815 flat angles P-C4'-P energy: -64.683 tors. eta vs tors. theta energy: -118.492 Dist. restrs. and SS energy: 45.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1239.464449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.464449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.058541 (E_RNA) where: Base-Base interactions energy: -870.759 where: short stacking energy: -368.555 Base-Backbone interact. energy: -0.742 local terms energy: -412.557344 where: bonds (distance) C4'-P energy: -68.827 bonds (distance) P-C4' energy: -74.481 flat angles C4'-P-C4' energy: -92.262 flat angles P-C4'-P energy: -66.083 tors. eta vs tors. theta energy: -110.905 Dist. restrs. and SS energy: 44.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1155.026231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.026231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.654143 (E_RNA) where: Base-Base interactions energy: -817.497 where: short stacking energy: -330.901 Base-Backbone interact. energy: -1.832 local terms energy: -387.325165 where: bonds (distance) C4'-P energy: -75.336 bonds (distance) P-C4' energy: -69.435 flat angles C4'-P-C4' energy: -85.296 flat angles P-C4'-P energy: -56.660 tors. eta vs tors. theta energy: -100.598 Dist. restrs. and SS energy: 51.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1137.271779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.271779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.848618 (E_RNA) where: Base-Base interactions energy: -822.007 where: short stacking energy: -327.215 Base-Backbone interact. energy: -0.755 local terms energy: -363.086512 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -81.966 flat angles C4'-P-C4' energy: -79.668 flat angles P-C4'-P energy: -53.914 tors. eta vs tors. theta energy: -106.572 Dist. restrs. and SS energy: 48.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1004.393376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.393376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.085695 (E_RNA) where: Base-Base interactions energy: -730.974 where: short stacking energy: -296.095 Base-Backbone interact. energy: -2.497 local terms energy: -316.614718 where: bonds (distance) C4'-P energy: -57.799 bonds (distance) P-C4' energy: -61.619 flat angles C4'-P-C4' energy: -75.192 flat angles P-C4'-P energy: -48.442 tors. eta vs tors. theta energy: -73.563 Dist. restrs. and SS energy: 45.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1559.462644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.462644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.839644 (E_RNA) where: Base-Base interactions energy: -1086.908 where: short stacking energy: -455.645 Base-Backbone interact. energy: -3.211 local terms energy: -517.721111 where: bonds (distance) C4'-P energy: -91.721 bonds (distance) P-C4' energy: -94.037 flat angles C4'-P-C4' energy: -105.886 flat angles P-C4'-P energy: -80.305 tors. eta vs tors. theta energy: -145.772 Dist. restrs. and SS energy: 48.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1462.352055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.352055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.098430 (E_RNA) where: Base-Base interactions energy: -1034.974 where: short stacking energy: -452.661 Base-Backbone interact. energy: 0.526 local terms energy: -468.649596 where: bonds (distance) C4'-P energy: -84.124 bonds (distance) P-C4' energy: -84.737 flat angles C4'-P-C4' energy: -92.567 flat angles P-C4'-P energy: -65.128 tors. eta vs tors. theta energy: -142.093 Dist. restrs. and SS energy: 40.746 (S_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: 413 Temperature: 1.000000 Total energy: -1443.885748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.885748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.518091 (E_RNA) where: Base-Base interactions energy: -1029.615 where: short stacking energy: -426.784 Base-Backbone interact. energy: -1.378 local terms energy: -454.525173 where: bonds (distance) C4'-P energy: -77.762 bonds (distance) P-C4' energy: -78.482 flat angles C4'-P-C4' energy: -95.070 flat angles P-C4'-P energy: -70.507 tors. eta vs tors. theta energy: -132.705 Dist. restrs. and SS energy: 41.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1383.403109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.403109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.495449 (E_RNA) where: Base-Base interactions energy: -979.786 where: short stacking energy: -410.510 Base-Backbone interact. energy: 3.083 local terms energy: -454.791709 where: bonds (distance) C4'-P energy: -81.454 bonds (distance) P-C4' energy: -93.849 flat angles C4'-P-C4' energy: -98.257 flat angles P-C4'-P energy: -52.179 tors. eta vs tors. theta energy: -129.052 Dist. restrs. and SS energy: 48.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1359.647074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.647074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.540653 (E_RNA) where: Base-Base interactions energy: -976.407 where: short stacking energy: -393.791 Base-Backbone interact. energy: -0.828 local terms energy: -428.305800 where: bonds (distance) C4'-P energy: -69.617 bonds (distance) P-C4' energy: -75.388 flat angles C4'-P-C4' energy: -99.979 flat angles P-C4'-P energy: -65.415 tors. eta vs tors. theta energy: -117.907 Dist. restrs. and SS energy: 45.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1311.486138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.486138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.667278 (E_RNA) where: Base-Base interactions energy: -923.146 where: short stacking energy: -398.360 Base-Backbone interact. energy: -3.180 local terms energy: -428.341817 where: bonds (distance) C4'-P energy: -82.838 bonds (distance) P-C4' energy: -73.322 flat angles C4'-P-C4' energy: -96.747 flat angles P-C4'-P energy: -53.179 tors. eta vs tors. theta energy: -122.257 Dist. restrs. and SS energy: 43.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1210.203899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.203899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.717641 (E_RNA) where: Base-Base interactions energy: -848.073 where: short stacking energy: -348.151 Base-Backbone interact. energy: -0.447 local terms energy: -406.197157 where: bonds (distance) C4'-P energy: -78.707 bonds (distance) P-C4' energy: -72.276 flat angles C4'-P-C4' energy: -84.613 flat angles P-C4'-P energy: -59.139 tors. eta vs tors. theta energy: -111.462 Dist. restrs. and SS energy: 44.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1173.389203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.389203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.579835 (E_RNA) where: Base-Base interactions energy: -835.799 where: short stacking energy: -372.099 Base-Backbone interact. energy: 2.230 local terms energy: -381.010986 where: bonds (distance) C4'-P energy: -84.961 bonds (distance) P-C4' energy: -74.278 flat angles C4'-P-C4' energy: -87.004 flat angles P-C4'-P energy: -35.867 tors. eta vs tors. theta energy: -98.900 Dist. restrs. and SS energy: 41.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1193.708986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.708986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.770667 (E_RNA) where: Base-Base interactions energy: -836.452 where: short stacking energy: -348.890 Base-Backbone interact. energy: -1.175 local terms energy: -404.143815 where: bonds (distance) C4'-P energy: -79.863 bonds (distance) P-C4' energy: -79.329 flat angles C4'-P-C4' energy: -82.247 flat angles P-C4'-P energy: -51.212 tors. eta vs tors. theta energy: -111.493 Dist. restrs. and SS energy: 48.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1034.047051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.047051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.544379 (E_RNA) where: Base-Base interactions energy: -760.640 where: short stacking energy: -310.312 Base-Backbone interact. energy: 5.245 local terms energy: -329.149291 where: bonds (distance) C4'-P energy: -71.432 bonds (distance) P-C4' energy: -66.035 flat angles C4'-P-C4' energy: -63.184 flat angles P-C4'-P energy: -51.861 tors. eta vs tors. theta energy: -76.636 Dist. restrs. and SS energy: 50.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1554.446481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.446481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.035590 (E_RNA) where: Base-Base interactions energy: -1090.766 where: short stacking energy: -468.030 Base-Backbone interact. energy: -2.112 local terms energy: -506.157379 where: bonds (distance) C4'-P energy: -92.932 bonds (distance) P-C4' energy: -90.205 flat angles C4'-P-C4' energy: -107.386 flat angles P-C4'-P energy: -70.052 tors. eta vs tors. theta energy: -145.582 Dist. restrs. and SS energy: 44.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1465.485413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.485413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.886436 (E_RNA) where: Base-Base interactions energy: -1041.749 where: short stacking energy: -455.661 Base-Backbone interact. energy: -0.472 local terms energy: -465.665604 where: bonds (distance) C4'-P energy: -90.755 bonds (distance) P-C4' energy: -75.477 flat angles C4'-P-C4' energy: -94.365 flat angles P-C4'-P energy: -68.743 tors. eta vs tors. theta energy: -136.326 Dist. restrs. and SS energy: 42.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1449.716771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.716771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.782541 (E_RNA) where: Base-Base interactions energy: -1012.547 where: short stacking energy: -433.004 Base-Backbone interact. energy: 0.523 local terms energy: -479.759041 where: bonds (distance) C4'-P energy: -84.782 bonds (distance) P-C4' energy: -87.902 flat angles C4'-P-C4' energy: -99.617 flat angles P-C4'-P energy: -73.177 tors. eta vs tors. theta energy: -134.280 Dist. restrs. and SS energy: 42.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1388.566208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.566208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.041694 (E_RNA) where: Base-Base interactions energy: -975.920 where: short stacking energy: -414.682 Base-Backbone interact. energy: -0.532 local terms energy: -453.589837 where: bonds (distance) C4'-P energy: -80.249 bonds (distance) P-C4' energy: -88.598 flat angles C4'-P-C4' energy: -91.794 flat angles P-C4'-P energy: -62.216 tors. eta vs tors. theta energy: -130.732 Dist. restrs. and SS energy: 41.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1352.382551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.382551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.551672 (E_RNA) where: Base-Base interactions energy: -959.414 where: short stacking energy: -387.814 Base-Backbone interact. energy: -0.545 local terms energy: -440.592939 where: bonds (distance) C4'-P energy: -76.313 bonds (distance) P-C4' energy: -91.293 flat angles C4'-P-C4' energy: -94.482 flat angles P-C4'-P energy: -61.373 tors. eta vs tors. theta energy: -117.132 Dist. restrs. and SS energy: 48.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1314.822371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.822371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.539937 (E_RNA) where: Base-Base interactions energy: -924.615 where: short stacking energy: -387.791 Base-Backbone interact. energy: 3.248 local terms energy: -435.173173 where: bonds (distance) C4'-P energy: -87.535 bonds (distance) P-C4' energy: -68.033 flat angles C4'-P-C4' energy: -94.197 flat angles P-C4'-P energy: -64.390 tors. eta vs tors. theta energy: -121.018 Dist. restrs. and SS energy: 41.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1219.223631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.223631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.240197 (E_RNA) where: Base-Base interactions energy: -853.691 where: short stacking energy: -370.406 Base-Backbone interact. energy: -2.163 local terms energy: -410.385783 where: bonds (distance) C4'-P energy: -79.774 bonds (distance) P-C4' energy: -66.664 flat angles C4'-P-C4' energy: -79.385 flat angles P-C4'-P energy: -68.506 tors. eta vs tors. theta energy: -116.056 Dist. restrs. and SS energy: 47.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1227.842837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.842837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.329918 (E_RNA) where: Base-Base interactions energy: -888.092 where: short stacking energy: -368.320 Base-Backbone interact. energy: -0.388 local terms energy: -382.849566 where: bonds (distance) C4'-P energy: -71.406 bonds (distance) P-C4' energy: -71.394 flat angles C4'-P-C4' energy: -73.018 flat angles P-C4'-P energy: -50.711 tors. eta vs tors. theta energy: -116.320 Dist. restrs. and SS energy: 43.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1193.189251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.189251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.680626 (E_RNA) where: Base-Base interactions energy: -836.084 where: short stacking energy: -343.095 Base-Backbone interact. energy: -1.181 local terms energy: -409.415766 where: bonds (distance) C4'-P energy: -69.297 bonds (distance) P-C4' energy: -85.465 flat angles C4'-P-C4' energy: -84.802 flat angles P-C4'-P energy: -56.528 tors. eta vs tors. theta energy: -113.324 Dist. restrs. and SS energy: 53.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1087.565931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.565931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.678405 (E_RNA) where: Base-Base interactions energy: -791.404 where: short stacking energy: -326.922 Base-Backbone interact. energy: 5.526 local terms energy: -351.800488 where: bonds (distance) C4'-P energy: -65.598 bonds (distance) P-C4' energy: -67.243 flat angles C4'-P-C4' energy: -74.946 flat angles P-C4'-P energy: -55.930 tors. eta vs tors. theta energy: -88.083 Dist. restrs. and SS energy: 50.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1549.629472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.629472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.318657 (E_RNA) where: Base-Base interactions energy: -1090.460 where: short stacking energy: -462.928 Base-Backbone interact. energy: -1.540 local terms energy: -506.319158 where: bonds (distance) C4'-P energy: -94.187 bonds (distance) P-C4' energy: -96.449 flat angles C4'-P-C4' energy: -99.116 flat angles P-C4'-P energy: -74.665 tors. eta vs tors. theta energy: -141.903 Dist. restrs. and SS energy: 48.689 (S_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: 415 Temperature: 0.950000 Total energy: -1479.129512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.129512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.152596 (E_RNA) where: Base-Base interactions energy: -1046.668 where: short stacking energy: -436.300 Base-Backbone interact. energy: -0.062 local terms energy: -473.422310 where: bonds (distance) C4'-P energy: -90.762 bonds (distance) P-C4' energy: -73.126 flat angles C4'-P-C4' energy: -98.181 flat angles P-C4'-P energy: -75.681 tors. eta vs tors. theta energy: -135.673 Dist. restrs. and SS energy: 41.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1447.672893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.672893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.685044 (E_RNA) where: Base-Base interactions energy: -1024.358 where: short stacking energy: -451.235 Base-Backbone interact. energy: -0.138 local terms energy: -466.189526 where: bonds (distance) C4'-P energy: -77.857 bonds (distance) P-C4' energy: -88.797 flat angles C4'-P-C4' energy: -98.012 flat angles P-C4'-P energy: -63.714 tors. eta vs tors. theta energy: -137.810 Dist. restrs. and SS energy: 43.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1406.083860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.083860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.862570 (E_RNA) where: Base-Base interactions energy: -983.318 where: short stacking energy: -413.528 Base-Backbone interact. energy: -1.437 local terms energy: -464.107775 where: bonds (distance) C4'-P energy: -87.017 bonds (distance) P-C4' energy: -79.425 flat angles C4'-P-C4' energy: -96.704 flat angles P-C4'-P energy: -65.325 tors. eta vs tors. theta energy: -135.636 Dist. restrs. and SS energy: 42.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1342.207550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.207550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.466437 (E_RNA) where: Base-Base interactions energy: -947.706 where: short stacking energy: -410.891 Base-Backbone interact. energy: -1.449 local terms energy: -438.312305 where: bonds (distance) C4'-P energy: -68.539 bonds (distance) P-C4' energy: -82.849 flat angles C4'-P-C4' energy: -100.332 flat angles P-C4'-P energy: -63.919 tors. eta vs tors. theta energy: -122.673 Dist. restrs. and SS energy: 45.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1310.633485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.633485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.702988 (E_RNA) where: Base-Base interactions energy: -929.420 where: short stacking energy: -389.701 Base-Backbone interact. energy: -0.923 local terms energy: -425.360648 where: bonds (distance) C4'-P energy: -77.843 bonds (distance) P-C4' energy: -82.340 flat angles C4'-P-C4' energy: -96.538 flat angles P-C4'-P energy: -58.152 tors. eta vs tors. theta energy: -110.488 Dist. restrs. and SS energy: 45.070 (S_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: 415 Temperature: 1.200000 Total energy: -1191.552543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.552543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.798471 (E_RNA) where: Base-Base interactions energy: -837.451 where: short stacking energy: -357.016 Base-Backbone interact. energy: -2.492 local terms energy: -396.854813 where: bonds (distance) C4'-P energy: -77.347 bonds (distance) P-C4' energy: -76.995 flat angles C4'-P-C4' energy: -79.907 flat angles P-C4'-P energy: -50.391 tors. eta vs tors. theta energy: -112.216 Dist. restrs. and SS energy: 45.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1230.977431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.977431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.684071 (E_RNA) where: Base-Base interactions energy: -876.063 where: short stacking energy: -368.247 Base-Backbone interact. energy: -1.785 local terms energy: -397.836594 where: bonds (distance) C4'-P energy: -54.543 bonds (distance) P-C4' energy: -80.356 flat angles C4'-P-C4' energy: -86.770 flat angles P-C4'-P energy: -64.253 tors. eta vs tors. theta energy: -111.915 Dist. restrs. and SS energy: 44.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1167.358510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.358510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.441557 (E_RNA) where: Base-Base interactions energy: -853.980 where: short stacking energy: -345.073 Base-Backbone interact. energy: -0.150 local terms energy: -362.311119 where: bonds (distance) C4'-P energy: -65.894 bonds (distance) P-C4' energy: -71.338 flat angles C4'-P-C4' energy: -77.413 flat angles P-C4'-P energy: -55.892 tors. eta vs tors. theta energy: -91.773 Dist. restrs. and SS energy: 49.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1075.926591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.926591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.260268 (E_RNA) where: Base-Base interactions energy: -780.289 where: short stacking energy: -329.537 Base-Backbone interact. energy: -3.329 local terms energy: -337.643018 where: bonds (distance) C4'-P energy: -63.216 bonds (distance) P-C4' energy: -70.086 flat angles C4'-P-C4' energy: -58.674 flat angles P-C4'-P energy: -54.635 tors. eta vs tors. theta energy: -91.033 Dist. restrs. and SS energy: 45.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1567.723249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.723249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.237080 (E_RNA) where: Base-Base interactions energy: -1115.893 where: short stacking energy: -473.550 Base-Backbone interact. energy: -1.081 local terms energy: -497.262925 where: bonds (distance) C4'-P energy: -89.123 bonds (distance) P-C4' energy: -82.544 flat angles C4'-P-C4' energy: -107.659 flat angles P-C4'-P energy: -79.675 tors. eta vs tors. theta energy: -138.262 Dist. restrs. and SS energy: 46.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1472.012017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.012017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.823678 (E_RNA) where: Base-Base interactions energy: -1020.314 where: short stacking energy: -444.105 Base-Backbone interact. energy: 0.746 local terms energy: -494.256143 where: bonds (distance) C4'-P energy: -74.394 bonds (distance) P-C4' energy: -86.848 flat angles C4'-P-C4' energy: -111.088 flat angles P-C4'-P energy: -79.693 tors. eta vs tors. theta energy: -142.234 Dist. restrs. and SS energy: 41.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1438.865450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.865450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.172518 (E_RNA) where: Base-Base interactions energy: -1020.514 where: short stacking energy: -430.200 Base-Backbone interact. energy: 1.113 local terms energy: -461.771698 where: bonds (distance) C4'-P energy: -85.337 bonds (distance) P-C4' energy: -82.069 flat angles C4'-P-C4' energy: -99.811 flat angles P-C4'-P energy: -68.388 tors. eta vs tors. theta energy: -126.167 Dist. restrs. and SS energy: 42.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1375.553242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.553242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.982312 (E_RNA) where: Base-Base interactions energy: -974.595 where: short stacking energy: -416.363 Base-Backbone interact. energy: 0.715 local terms energy: -448.102052 where: bonds (distance) C4'-P energy: -79.151 bonds (distance) P-C4' energy: -84.093 flat angles C4'-P-C4' energy: -100.658 flat angles P-C4'-P energy: -64.992 tors. eta vs tors. theta energy: -119.208 Dist. restrs. and SS energy: 46.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1361.706683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.706683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.106808 (E_RNA) where: Base-Base interactions energy: -940.212 where: short stacking energy: -400.851 Base-Backbone interact. energy: 5.437 local terms energy: -470.331721 where: bonds (distance) C4'-P energy: -88.118 bonds (distance) P-C4' energy: -82.297 flat angles C4'-P-C4' energy: -105.245 flat angles P-C4'-P energy: -68.344 tors. eta vs tors. theta energy: -126.327 Dist. restrs. and SS energy: 43.400 (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: 416 Temperature: 1.150000 Total energy: -1315.443366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.443366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.147310 (E_RNA) where: Base-Base interactions energy: -934.220 where: short stacking energy: -390.419 Base-Backbone interact. energy: -3.369 local terms energy: -425.558024 where: bonds (distance) C4'-P energy: -76.530 bonds (distance) P-C4' energy: -81.063 flat angles C4'-P-C4' energy: -88.228 flat angles P-C4'-P energy: -66.756 tors. eta vs tors. theta energy: -112.982 Dist. restrs. and SS energy: 47.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1298.358229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.358229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.948162 (E_RNA) where: Base-Base interactions energy: -934.574 where: short stacking energy: -386.614 Base-Backbone interact. energy: 1.963 local terms energy: -416.337243 where: bonds (distance) C4'-P energy: -75.152 bonds (distance) P-C4' energy: -63.730 flat angles C4'-P-C4' energy: -102.579 flat angles P-C4'-P energy: -52.404 tors. eta vs tors. theta energy: -122.473 Dist. restrs. and SS energy: 50.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1182.174161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.174161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.301868 (E_RNA) where: Base-Base interactions energy: -837.055 where: short stacking energy: -341.011 Base-Backbone interact. energy: -2.664 local terms energy: -385.582963 where: bonds (distance) C4'-P energy: -56.614 bonds (distance) P-C4' energy: -81.078 flat angles C4'-P-C4' energy: -91.724 flat angles P-C4'-P energy: -57.017 tors. eta vs tors. theta energy: -99.150 Dist. restrs. and SS energy: 43.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1176.212836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.212836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.917775 (E_RNA) where: Base-Base interactions energy: -832.563 where: short stacking energy: -332.818 Base-Backbone interact. energy: -1.204 local terms energy: -399.150608 where: bonds (distance) C4'-P energy: -78.792 bonds (distance) P-C4' energy: -70.872 flat angles C4'-P-C4' energy: -94.633 flat angles P-C4'-P energy: -53.291 tors. eta vs tors. theta energy: -101.562 Dist. restrs. and SS energy: 56.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1132.814970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.814970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.775426 (E_RNA) where: Base-Base interactions energy: -802.394 where: short stacking energy: -350.169 Base-Backbone interact. energy: -1.456 local terms energy: -376.925272 where: bonds (distance) C4'-P energy: -67.307 bonds (distance) P-C4' energy: -72.645 flat angles C4'-P-C4' energy: -83.313 flat angles P-C4'-P energy: -47.868 tors. eta vs tors. theta energy: -105.793 Dist. restrs. and SS energy: 47.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1545.465149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.465149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.476467 (E_RNA) where: Base-Base interactions energy: -1092.625 where: short stacking energy: -467.287 Base-Backbone interact. energy: -4.188 local terms energy: -494.663460 where: bonds (distance) C4'-P energy: -88.913 bonds (distance) P-C4' energy: -83.494 flat angles C4'-P-C4' energy: -104.863 flat angles P-C4'-P energy: -71.611 tors. eta vs tors. theta energy: -145.783 Dist. restrs. and SS energy: 46.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1460.438809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.438809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.925897 (E_RNA) where: Base-Base interactions energy: -1020.940 where: short stacking energy: -431.320 Base-Backbone interact. energy: -1.409 local terms energy: -478.577134 where: bonds (distance) C4'-P energy: -77.633 bonds (distance) P-C4' energy: -102.383 flat angles C4'-P-C4' energy: -98.901 flat angles P-C4'-P energy: -66.813 tors. eta vs tors. theta energy: -132.848 Dist. restrs. and SS energy: 40.487 (S_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: 417 Temperature: 1.000000 Total energy: -1392.212837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.212837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.480970 (E_RNA) where: Base-Base interactions energy: -999.388 where: short stacking energy: -413.639 Base-Backbone interact. energy: -2.596 local terms energy: -438.496857 where: bonds (distance) C4'-P energy: -82.064 bonds (distance) P-C4' energy: -79.304 flat angles C4'-P-C4' energy: -95.568 flat angles P-C4'-P energy: -62.756 tors. eta vs tors. theta energy: -118.804 Dist. restrs. and SS energy: 48.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1366.812102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.812102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.686664 (E_RNA) where: Base-Base interactions energy: -957.798 where: short stacking energy: -401.004 Base-Backbone interact. energy: 4.551 local terms energy: -458.439344 where: bonds (distance) C4'-P energy: -81.352 bonds (distance) P-C4' energy: -93.438 flat angles C4'-P-C4' energy: -99.589 flat angles P-C4'-P energy: -68.670 tors. eta vs tors. theta energy: -115.390 Dist. restrs. and SS energy: 44.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1350.920046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.920046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.337677 (E_RNA) where: Base-Base interactions energy: -969.667 where: short stacking energy: -395.313 Base-Backbone interact. energy: -0.665 local terms energy: -430.005498 where: bonds (distance) C4'-P energy: -80.754 bonds (distance) P-C4' energy: -86.065 flat angles C4'-P-C4' energy: -88.340 flat angles P-C4'-P energy: -54.473 tors. eta vs tors. theta energy: -120.374 Dist. restrs. and SS energy: 49.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1297.424500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.424500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.393793 (E_RNA) where: Base-Base interactions energy: -923.172 where: short stacking energy: -377.818 Base-Backbone interact. energy: -2.310 local terms energy: -416.911119 where: bonds (distance) C4'-P energy: -80.707 bonds (distance) P-C4' energy: -87.810 flat angles C4'-P-C4' energy: -91.174 flat angles P-C4'-P energy: -49.559 tors. eta vs tors. theta energy: -107.662 Dist. restrs. and SS energy: 44.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1258.349625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.349625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.378352 (E_RNA) where: Base-Base interactions energy: -889.305 where: short stacking energy: -381.276 Base-Backbone interact. energy: -1.472 local terms energy: -411.601986 where: bonds (distance) C4'-P energy: -69.583 bonds (distance) P-C4' energy: -81.356 flat angles C4'-P-C4' energy: -91.831 flat angles P-C4'-P energy: -54.403 tors. eta vs tors. theta energy: -114.429 Dist. restrs. and SS energy: 44.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1148.359804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.359804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.036796 (E_RNA) where: Base-Base interactions energy: -807.066 where: short stacking energy: -343.823 Base-Backbone interact. energy: 0.740 local terms energy: -382.710298 where: bonds (distance) C4'-P energy: -75.805 bonds (distance) P-C4' energy: -83.714 flat angles C4'-P-C4' energy: -78.815 flat angles P-C4'-P energy: -46.216 tors. eta vs tors. theta energy: -98.159 Dist. restrs. and SS energy: 40.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1175.769495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.769495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.501149 (E_RNA) where: Base-Base interactions energy: -818.549 where: short stacking energy: -336.483 Base-Backbone interact. energy: -0.362 local terms energy: -416.591076 where: bonds (distance) C4'-P energy: -83.993 bonds (distance) P-C4' energy: -77.898 flat angles C4'-P-C4' energy: -93.406 flat angles P-C4'-P energy: -65.160 tors. eta vs tors. theta energy: -96.134 Dist. restrs. and SS energy: 59.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1054.414476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.414476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.920163 (E_RNA) where: Base-Base interactions energy: -746.472 where: short stacking energy: -305.289 Base-Backbone interact. energy: -0.828 local terms energy: -348.620763 where: bonds (distance) C4'-P energy: -73.714 bonds (distance) P-C4' energy: -79.468 flat angles C4'-P-C4' energy: -60.906 flat angles P-C4'-P energy: -47.495 tors. eta vs tors. theta energy: -87.038 Dist. restrs. and SS energy: 41.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1538.241104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.241104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.410383 (E_RNA) where: Base-Base interactions energy: -1080.012 where: short stacking energy: -459.410 Base-Backbone interact. energy: -3.040 local terms energy: -504.358582 where: bonds (distance) C4'-P energy: -99.992 bonds (distance) P-C4' energy: -94.800 flat angles C4'-P-C4' energy: -105.179 flat angles P-C4'-P energy: -68.782 tors. eta vs tors. theta energy: -135.606 Dist. restrs. and SS energy: 49.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1465.299621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.299621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.407218 (E_RNA) where: Base-Base interactions energy: -1027.231 where: short stacking energy: -419.746 Base-Backbone interact. energy: -1.332 local terms energy: -482.844199 where: bonds (distance) C4'-P energy: -96.677 bonds (distance) P-C4' energy: -95.737 flat angles C4'-P-C4' energy: -92.570 flat angles P-C4'-P energy: -63.466 tors. eta vs tors. theta energy: -134.394 Dist. restrs. and SS energy: 46.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1413.060202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.060202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.433704 (E_RNA) where: Base-Base interactions energy: -994.661 where: short stacking energy: -431.042 Base-Backbone interact. energy: -2.197 local terms energy: -460.575551 where: bonds (distance) C4'-P energy: -75.779 bonds (distance) P-C4' energy: -87.909 flat angles C4'-P-C4' energy: -106.479 flat angles P-C4'-P energy: -61.771 tors. eta vs tors. theta energy: -128.637 Dist. restrs. and SS energy: 44.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1380.548279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.548279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.237963 (E_RNA) where: Base-Base interactions energy: -954.326 where: short stacking energy: -408.477 Base-Backbone interact. energy: -1.092 local terms energy: -468.819542 where: bonds (distance) C4'-P energy: -85.267 bonds (distance) P-C4' energy: -90.021 flat angles C4'-P-C4' energy: -101.318 flat angles P-C4'-P energy: -67.274 tors. eta vs tors. theta energy: -124.941 Dist. restrs. and SS energy: 43.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1361.039846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.039846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.545209 (E_RNA) where: Base-Base interactions energy: -966.097 where: short stacking energy: -414.403 Base-Backbone interact. energy: -0.073 local terms energy: -443.374693 where: bonds (distance) C4'-P energy: -73.367 bonds (distance) P-C4' energy: -92.945 flat angles C4'-P-C4' energy: -93.519 flat angles P-C4'-P energy: -56.963 tors. eta vs tors. theta energy: -126.580 Dist. restrs. and SS energy: 48.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1299.249100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.249100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.930410 (E_RNA) where: Base-Base interactions energy: -902.531 where: short stacking energy: -400.383 Base-Backbone interact. energy: 0.955 local terms energy: -439.354619 where: bonds (distance) C4'-P energy: -85.892 bonds (distance) P-C4' energy: -95.596 flat angles C4'-P-C4' energy: -78.051 flat angles P-C4'-P energy: -61.716 tors. eta vs tors. theta energy: -118.100 Dist. restrs. and SS energy: 41.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1227.619047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.619047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.269733 (E_RNA) where: Base-Base interactions energy: -868.953 where: short stacking energy: -355.732 Base-Backbone interact. energy: -0.695 local terms energy: -402.621479 where: bonds (distance) C4'-P energy: -84.384 bonds (distance) P-C4' energy: -65.380 flat angles C4'-P-C4' energy: -92.624 flat angles P-C4'-P energy: -55.909 tors. eta vs tors. theta energy: -104.324 Dist. restrs. and SS energy: 44.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1130.534074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.534074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.292401 (E_RNA) where: Base-Base interactions energy: -786.806 where: short stacking energy: -344.467 Base-Backbone interact. energy: -1.570 local terms energy: -388.916090 where: bonds (distance) C4'-P energy: -82.719 bonds (distance) P-C4' energy: -63.775 flat angles C4'-P-C4' energy: -90.749 flat angles P-C4'-P energy: -51.205 tors. eta vs tors. theta energy: -100.469 Dist. restrs. and SS energy: 46.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1156.366891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.366891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.175794 (E_RNA) where: Base-Base interactions energy: -838.719 where: short stacking energy: -328.601 Base-Backbone interact. energy: -0.452 local terms energy: -358.004909 where: bonds (distance) C4'-P energy: -67.346 bonds (distance) P-C4' energy: -69.478 flat angles C4'-P-C4' energy: -78.380 flat angles P-C4'-P energy: -38.984 tors. eta vs tors. theta energy: -103.818 Dist. restrs. and SS energy: 40.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1088.067152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.067152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.508200 (E_RNA) where: Base-Base interactions energy: -776.560 where: short stacking energy: -301.188 Base-Backbone interact. energy: -0.589 local terms energy: -362.359558 where: bonds (distance) C4'-P energy: -73.561 bonds (distance) P-C4' energy: -74.781 flat angles C4'-P-C4' energy: -89.008 flat angles P-C4'-P energy: -41.112 tors. eta vs tors. theta energy: -83.898 Dist. restrs. and SS energy: 51.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1556.051489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.051489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.078967 (E_RNA) where: Base-Base interactions energy: -1097.421 where: short stacking energy: -450.873 Base-Backbone interact. energy: -3.564 local terms energy: -501.093883 where: bonds (distance) C4'-P energy: -85.267 bonds (distance) P-C4' energy: -86.221 flat angles C4'-P-C4' energy: -118.066 flat angles P-C4'-P energy: -68.088 tors. eta vs tors. theta energy: -143.452 Dist. restrs. and SS energy: 46.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1470.855840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.855840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.464193 (E_RNA) where: Base-Base interactions energy: -1040.297 where: short stacking energy: -444.148 Base-Backbone interact. energy: -2.007 local terms energy: -474.159559 where: bonds (distance) C4'-P energy: -90.680 bonds (distance) P-C4' energy: -89.105 flat angles C4'-P-C4' energy: -108.789 flat angles P-C4'-P energy: -56.164 tors. eta vs tors. theta energy: -129.422 Dist. restrs. and SS energy: 45.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1429.211672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.211672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.938212 (E_RNA) where: Base-Base interactions energy: -998.677 where: short stacking energy: -431.799 Base-Backbone interact. energy: -4.413 local terms energy: -469.847726 where: bonds (distance) C4'-P energy: -85.468 bonds (distance) P-C4' energy: -72.278 flat angles C4'-P-C4' energy: -103.971 flat angles P-C4'-P energy: -75.321 tors. eta vs tors. theta energy: -132.810 Dist. restrs. and SS energy: 43.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1381.976564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.976564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.643936 (E_RNA) where: Base-Base interactions energy: -954.541 where: short stacking energy: -383.237 Base-Backbone interact. energy: 0.916 local terms energy: -469.019217 where: bonds (distance) C4'-P energy: -82.826 bonds (distance) P-C4' energy: -92.492 flat angles C4'-P-C4' energy: -99.913 flat angles P-C4'-P energy: -68.531 tors. eta vs tors. theta energy: -125.257 Dist. restrs. and SS energy: 40.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1352.032915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.032915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.131092 (E_RNA) where: Base-Base interactions energy: -951.603 where: short stacking energy: -391.036 Base-Backbone interact. energy: 0.161 local terms energy: -446.688609 where: bonds (distance) C4'-P energy: -76.897 bonds (distance) P-C4' energy: -92.606 flat angles C4'-P-C4' energy: -91.493 flat angles P-C4'-P energy: -74.437 tors. eta vs tors. theta energy: -111.254 Dist. restrs. and SS energy: 46.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1288.515079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.515079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.620738 (E_RNA) where: Base-Base interactions energy: -900.912 where: short stacking energy: -379.791 Base-Backbone interact. energy: -0.073 local terms energy: -435.635294 where: bonds (distance) C4'-P energy: -70.745 bonds (distance) P-C4' energy: -89.015 flat angles C4'-P-C4' energy: -89.320 flat angles P-C4'-P energy: -70.722 tors. eta vs tors. theta energy: -115.834 Dist. restrs. and SS energy: 48.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1245.212474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.212474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.796841 (E_RNA) where: Base-Base interactions energy: -880.926 where: short stacking energy: -362.238 Base-Backbone interact. energy: 8.853 local terms energy: -424.723755 where: bonds (distance) C4'-P energy: -67.950 bonds (distance) P-C4' energy: -92.107 flat angles C4'-P-C4' energy: -92.480 flat angles P-C4'-P energy: -59.977 tors. eta vs tors. theta energy: -112.210 Dist. restrs. and SS energy: 51.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1197.977326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.977326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.034083 (E_RNA) where: Base-Base interactions energy: -867.329 where: short stacking energy: -384.810 Base-Backbone interact. energy: 5.729 local terms energy: -376.434726 where: bonds (distance) C4'-P energy: -58.639 bonds (distance) P-C4' energy: -79.643 flat angles C4'-P-C4' energy: -78.955 flat angles P-C4'-P energy: -50.998 tors. eta vs tors. theta energy: -108.199 Dist. restrs. and SS energy: 40.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1156.477825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.477825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.373746 (E_RNA) where: Base-Base interactions energy: -812.800 where: short stacking energy: -341.987 Base-Backbone interact. energy: -1.017 local terms energy: -389.556807 where: bonds (distance) C4'-P energy: -75.492 bonds (distance) P-C4' energy: -70.271 flat angles C4'-P-C4' energy: -86.134 flat angles P-C4'-P energy: -48.576 tors. eta vs tors. theta energy: -109.084 Dist. restrs. and SS energy: 46.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1022.024337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.024337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.275184 (E_RNA) where: Base-Base interactions energy: -747.311 where: short stacking energy: -287.935 Base-Backbone interact. energy: -0.781 local terms energy: -323.182502 where: bonds (distance) C4'-P energy: -60.709 bonds (distance) P-C4' energy: -63.724 flat angles C4'-P-C4' energy: -67.103 flat angles P-C4'-P energy: -54.220 tors. eta vs tors. theta energy: -77.427 Dist. restrs. and SS energy: 49.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1558.174175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.174175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.487134 (E_RNA) where: Base-Base interactions energy: -1115.727 where: short stacking energy: -461.159 Base-Backbone interact. energy: -2.807 local terms energy: -484.953170 where: bonds (distance) C4'-P energy: -83.815 bonds (distance) P-C4' energy: -92.635 flat angles C4'-P-C4' energy: -96.880 flat angles P-C4'-P energy: -75.410 tors. eta vs tors. theta energy: -136.215 Dist. restrs. and SS energy: 45.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1492.185370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.185370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.581864 (E_RNA) where: Base-Base interactions energy: -1061.736 where: short stacking energy: -447.723 Base-Backbone interact. energy: -2.112 local terms energy: -474.734011 where: bonds (distance) C4'-P energy: -89.834 bonds (distance) P-C4' energy: -84.406 flat angles C4'-P-C4' energy: -97.167 flat angles P-C4'-P energy: -68.008 tors. eta vs tors. theta energy: -135.318 Dist. restrs. and SS energy: 46.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1421.887393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.887393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.250706 (E_RNA) where: Base-Base interactions energy: -998.550 where: short stacking energy: -432.934 Base-Backbone interact. energy: -0.800 local terms energy: -461.900716 where: bonds (distance) C4'-P energy: -83.578 bonds (distance) P-C4' energy: -89.811 flat angles C4'-P-C4' energy: -92.895 flat angles P-C4'-P energy: -62.625 tors. eta vs tors. theta energy: -132.991 Dist. restrs. and SS energy: 39.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1382.115213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.115213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.281972 (E_RNA) where: Base-Base interactions energy: -976.807 where: short stacking energy: -415.453 Base-Backbone interact. energy: 0.189 local terms energy: -446.664187 where: bonds (distance) C4'-P energy: -82.016 bonds (distance) P-C4' energy: -78.369 flat angles C4'-P-C4' energy: -95.414 flat angles P-C4'-P energy: -62.623 tors. eta vs tors. theta energy: -128.241 Dist. restrs. and SS energy: 41.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1364.490025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.490025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.568514 (E_RNA) where: Base-Base interactions energy: -952.612 where: short stacking energy: -405.510 Base-Backbone interact. energy: -1.035 local terms energy: -457.921446 where: bonds (distance) C4'-P energy: -82.343 bonds (distance) P-C4' energy: -78.634 flat angles C4'-P-C4' energy: -90.542 flat angles P-C4'-P energy: -76.277 tors. eta vs tors. theta energy: -130.126 Dist. restrs. and SS energy: 47.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1278.256479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.256479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.915476 (E_RNA) where: Base-Base interactions energy: -911.479 where: short stacking energy: -395.759 Base-Backbone interact. energy: -0.893 local terms energy: -415.543365 where: bonds (distance) C4'-P energy: -70.165 bonds (distance) P-C4' energy: -79.361 flat angles C4'-P-C4' energy: -93.742 flat angles P-C4'-P energy: -58.124 tors. eta vs tors. theta energy: -114.151 Dist. restrs. and SS energy: 49.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1231.033432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.033432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.482036 (E_RNA) where: Base-Base interactions energy: -898.614 where: short stacking energy: -370.791 Base-Backbone interact. energy: -1.257 local terms energy: -370.611849 where: bonds (distance) C4'-P energy: -59.564 bonds (distance) P-C4' energy: -60.676 flat angles C4'-P-C4' energy: -89.814 flat angles P-C4'-P energy: -56.465 tors. eta vs tors. theta energy: -104.093 Dist. restrs. and SS energy: 39.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1231.356392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.356392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.784791 (E_RNA) where: Base-Base interactions energy: -882.969 where: short stacking energy: -365.998 Base-Backbone interact. energy: -1.852 local terms energy: -395.963715 where: bonds (distance) C4'-P energy: -85.074 bonds (distance) P-C4' energy: -60.624 flat angles C4'-P-C4' energy: -85.952 flat angles P-C4'-P energy: -52.834 tors. eta vs tors. theta energy: -111.479 Dist. restrs. and SS energy: 49.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1174.734174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.734174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.768975 (E_RNA) where: Base-Base interactions energy: -848.612 where: short stacking energy: -353.054 Base-Backbone interact. energy: 1.381 local terms energy: -366.538157 where: bonds (distance) C4'-P energy: -58.978 bonds (distance) P-C4' energy: -64.549 flat angles C4'-P-C4' energy: -87.701 flat angles P-C4'-P energy: -55.884 tors. eta vs tors. theta energy: -99.426 Dist. restrs. and SS energy: 39.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -995.300991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.300991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.494426 (E_RNA) where: Base-Base interactions energy: -734.452 where: short stacking energy: -315.302 Base-Backbone interact. energy: 0.794 local terms energy: -305.835756 where: bonds (distance) C4'-P energy: -58.116 bonds (distance) P-C4' energy: -61.407 flat angles C4'-P-C4' energy: -71.312 flat angles P-C4'-P energy: -45.024 tors. eta vs tors. theta energy: -69.977 Dist. restrs. and SS energy: 44.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1560.073975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.073975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.873313 (E_RNA) where: Base-Base interactions energy: -1106.702 where: short stacking energy: -455.948 Base-Backbone interact. energy: 1.760 local terms energy: -501.930658 where: bonds (distance) C4'-P energy: -91.940 bonds (distance) P-C4' energy: -90.539 flat angles C4'-P-C4' energy: -106.132 flat angles P-C4'-P energy: -67.293 tors. eta vs tors. theta energy: -146.027 Dist. restrs. and SS energy: 46.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1451.105150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.105150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.231806 (E_RNA) where: Base-Base interactions energy: -1012.552 where: short stacking energy: -425.944 Base-Backbone interact. energy: -0.418 local terms energy: -485.261401 where: bonds (distance) C4'-P energy: -97.874 bonds (distance) P-C4' energy: -90.244 flat angles C4'-P-C4' energy: -92.500 flat angles P-C4'-P energy: -70.104 tors. eta vs tors. theta energy: -134.540 Dist. restrs. and SS energy: 47.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1415.795982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.795982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.381659 (E_RNA) where: Base-Base interactions energy: -1004.667 where: short stacking energy: -424.451 Base-Backbone interact. energy: -1.700 local terms energy: -454.014773 where: bonds (distance) C4'-P energy: -85.009 bonds (distance) P-C4' energy: -74.068 flat angles C4'-P-C4' energy: -102.988 flat angles P-C4'-P energy: -63.490 tors. eta vs tors. theta energy: -128.460 Dist. restrs. and SS energy: 44.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1369.679939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.679939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.061265 (E_RNA) where: Base-Base interactions energy: -954.086 where: short stacking energy: -416.439 Base-Backbone interact. energy: -0.841 local terms energy: -462.134087 where: bonds (distance) C4'-P energy: -86.119 bonds (distance) P-C4' energy: -90.496 flat angles C4'-P-C4' energy: -87.115 flat angles P-C4'-P energy: -69.692 tors. eta vs tors. theta energy: -128.713 Dist. restrs. and SS energy: 47.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1339.006605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.006605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.360854 (E_RNA) where: Base-Base interactions energy: -933.404 where: short stacking energy: -396.408 Base-Backbone interact. energy: -0.801 local terms energy: -445.155847 where: bonds (distance) C4'-P energy: -83.741 bonds (distance) P-C4' energy: -68.391 flat angles C4'-P-C4' energy: -94.050 flat angles P-C4'-P energy: -76.477 tors. eta vs tors. theta energy: -122.497 Dist. restrs. and SS energy: 40.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1321.715627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.715627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.352524 (E_RNA) where: Base-Base interactions energy: -924.473 where: short stacking energy: -407.817 Base-Backbone interact. energy: 1.763 local terms energy: -441.643031 where: bonds (distance) C4'-P energy: -79.532 bonds (distance) P-C4' energy: -87.307 flat angles C4'-P-C4' energy: -100.092 flat angles P-C4'-P energy: -56.929 tors. eta vs tors. theta energy: -117.783 Dist. restrs. and SS energy: 42.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1258.368870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.368870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.881515 (E_RNA) where: Base-Base interactions energy: -880.460 where: short stacking energy: -362.532 Base-Backbone interact. energy: -2.175 local terms energy: -415.246805 where: bonds (distance) C4'-P energy: -73.311 bonds (distance) P-C4' energy: -80.507 flat angles C4'-P-C4' energy: -95.045 flat angles P-C4'-P energy: -56.932 tors. eta vs tors. theta energy: -109.452 Dist. restrs. and SS energy: 39.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1228.994887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.994887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.405966 (E_RNA) where: Base-Base interactions energy: -876.703 where: short stacking energy: -375.741 Base-Backbone interact. energy: 1.973 local terms energy: -394.675547 where: bonds (distance) C4'-P energy: -69.615 bonds (distance) P-C4' energy: -77.212 flat angles C4'-P-C4' energy: -81.352 flat angles P-C4'-P energy: -56.148 tors. eta vs tors. theta energy: -110.348 Dist. restrs. and SS energy: 40.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1175.599280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.599280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.476041 (E_RNA) where: Base-Base interactions energy: -802.098 where: short stacking energy: -346.695 Base-Backbone interact. energy: -1.678 local terms energy: -412.700674 where: bonds (distance) C4'-P energy: -71.411 bonds (distance) P-C4' energy: -82.394 flat angles C4'-P-C4' energy: -89.607 flat angles P-C4'-P energy: -60.416 tors. eta vs tors. theta energy: -108.872 Dist. restrs. and SS energy: 40.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1077.695926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.695926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.761156 (E_RNA) where: Base-Base interactions energy: -772.262 where: short stacking energy: -321.467 Base-Backbone interact. energy: -0.463 local terms energy: -349.035345 where: bonds (distance) C4'-P energy: -67.037 bonds (distance) P-C4' energy: -65.292 flat angles C4'-P-C4' energy: -64.844 flat angles P-C4'-P energy: -44.262 tors. eta vs tors. theta energy: -107.600 Dist. restrs. and SS energy: 44.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1535.997615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.997615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.191145 (E_RNA) where: Base-Base interactions energy: -1102.691 where: short stacking energy: -474.790 Base-Backbone interact. energy: -0.543 local terms energy: -475.957398 where: bonds (distance) C4'-P energy: -85.153 bonds (distance) P-C4' energy: -79.267 flat angles C4'-P-C4' energy: -105.681 flat angles P-C4'-P energy: -68.773 tors. eta vs tors. theta energy: -137.083 Dist. restrs. and SS energy: 43.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1469.859204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.859204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.807550 (E_RNA) where: Base-Base interactions energy: -1044.899 where: short stacking energy: -431.553 Base-Backbone interact. energy: -0.153 local terms energy: -467.755459 where: bonds (distance) C4'-P energy: -87.899 bonds (distance) P-C4' energy: -74.273 flat angles C4'-P-C4' energy: -102.637 flat angles P-C4'-P energy: -68.638 tors. eta vs tors. theta energy: -134.308 Dist. restrs. and SS energy: 42.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1424.376190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.376190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.366757 (E_RNA) where: Base-Base interactions energy: -1005.441 where: short stacking energy: -450.868 Base-Backbone interact. energy: -1.754 local terms energy: -461.171957 where: bonds (distance) C4'-P energy: -79.648 bonds (distance) P-C4' energy: -84.415 flat angles C4'-P-C4' energy: -105.423 flat angles P-C4'-P energy: -61.524 tors. eta vs tors. theta energy: -130.162 Dist. restrs. and SS energy: 43.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1384.508110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.508110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.291699 (E_RNA) where: Base-Base interactions energy: -976.362 where: short stacking energy: -421.818 Base-Backbone interact. energy: -1.218 local terms energy: -453.711824 where: bonds (distance) C4'-P energy: -79.122 bonds (distance) P-C4' energy: -84.890 flat angles C4'-P-C4' energy: -98.519 flat angles P-C4'-P energy: -58.009 tors. eta vs tors. theta energy: -133.172 Dist. restrs. and SS energy: 46.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1365.786689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.786689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.204444 (E_RNA) where: Base-Base interactions energy: -955.573 where: short stacking energy: -407.469 Base-Backbone interact. energy: 1.692 local terms energy: -448.323169 where: bonds (distance) C4'-P energy: -80.250 bonds (distance) P-C4' energy: -83.917 flat angles C4'-P-C4' energy: -101.989 flat angles P-C4'-P energy: -58.832 tors. eta vs tors. theta energy: -123.336 Dist. restrs. and SS energy: 36.418 (S_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: 422 Temperature: 1.150000 Total energy: -1323.572033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.572033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.997144 (E_RNA) where: Base-Base interactions energy: -926.125 where: short stacking energy: -401.508 Base-Backbone interact. energy: 0.662 local terms energy: -445.534515 where: bonds (distance) C4'-P energy: -81.843 bonds (distance) P-C4' energy: -79.311 flat angles C4'-P-C4' energy: -91.709 flat angles P-C4'-P energy: -62.993 tors. eta vs tors. theta energy: -129.679 Dist. restrs. and SS energy: 47.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1212.504374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.504374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.960442 (E_RNA) where: Base-Base interactions energy: -828.615 where: short stacking energy: -346.802 Base-Backbone interact. energy: -0.949 local terms energy: -422.396853 where: bonds (distance) C4'-P energy: -71.889 bonds (distance) P-C4' energy: -96.735 flat angles C4'-P-C4' energy: -80.619 flat angles P-C4'-P energy: -65.209 tors. eta vs tors. theta energy: -107.945 Dist. restrs. and SS energy: 39.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1207.695361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.695361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.133103 (E_RNA) where: Base-Base interactions energy: -857.569 where: short stacking energy: -360.080 Base-Backbone interact. energy: 2.804 local terms energy: -397.368417 where: bonds (distance) C4'-P energy: -73.107 bonds (distance) P-C4' energy: -58.839 flat angles C4'-P-C4' energy: -100.418 flat angles P-C4'-P energy: -57.394 tors. eta vs tors. theta energy: -107.610 Dist. restrs. and SS energy: 44.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1140.426592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.426592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.341710 (E_RNA) where: Base-Base interactions energy: -789.444 where: short stacking energy: -338.133 Base-Backbone interact. energy: -3.177 local terms energy: -399.721005 where: bonds (distance) C4'-P energy: -80.061 bonds (distance) P-C4' energy: -71.124 flat angles C4'-P-C4' energy: -96.211 flat angles P-C4'-P energy: -51.636 tors. eta vs tors. theta energy: -100.689 Dist. restrs. and SS energy: 51.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1028.690514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.690514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.380947 (E_RNA) where: Base-Base interactions energy: -720.803 where: short stacking energy: -295.911 Base-Backbone interact. energy: 3.403 local terms energy: -361.981244 where: bonds (distance) C4'-P energy: -70.637 bonds (distance) P-C4' energy: -83.133 flat angles C4'-P-C4' energy: -68.986 flat angles P-C4'-P energy: -53.569 tors. eta vs tors. theta energy: -85.656 Dist. restrs. and SS energy: 50.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1573.926246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.926246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.490886 (E_RNA) where: Base-Base interactions energy: -1126.247 where: short stacking energy: -464.884 Base-Backbone interact. energy: 2.889 local terms energy: -492.132942 where: bonds (distance) C4'-P energy: -92.363 bonds (distance) P-C4' energy: -89.583 flat angles C4'-P-C4' energy: -99.166 flat angles P-C4'-P energy: -68.740 tors. eta vs tors. theta energy: -142.281 Dist. restrs. and SS energy: 41.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1459.321216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.321216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.637015 (E_RNA) where: Base-Base interactions energy: -1039.592 where: short stacking energy: -449.709 Base-Backbone interact. energy: -2.934 local terms energy: -460.111288 where: bonds (distance) C4'-P energy: -78.414 bonds (distance) P-C4' energy: -82.715 flat angles C4'-P-C4' energy: -102.973 flat angles P-C4'-P energy: -61.572 tors. eta vs tors. theta energy: -134.437 Dist. restrs. and SS energy: 43.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1439.676276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.676276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.975914 (E_RNA) where: Base-Base interactions energy: -992.841 where: short stacking energy: -409.301 Base-Backbone interact. energy: -1.511 local terms energy: -488.623206 where: bonds (distance) C4'-P energy: -97.440 bonds (distance) P-C4' energy: -87.664 flat angles C4'-P-C4' energy: -110.119 flat angles P-C4'-P energy: -62.413 tors. eta vs tors. theta energy: -130.986 Dist. restrs. and SS energy: 43.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1412.941649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.941649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.299173 (E_RNA) where: Base-Base interactions energy: -998.194 where: short stacking energy: -418.837 Base-Backbone interact. energy: -1.123 local terms energy: -456.982109 where: bonds (distance) C4'-P energy: -75.373 bonds (distance) P-C4' energy: -89.111 flat angles C4'-P-C4' energy: -93.284 flat angles P-C4'-P energy: -68.856 tors. eta vs tors. theta energy: -130.358 Dist. restrs. and SS energy: 43.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1353.456664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.456664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.574704 (E_RNA) where: Base-Base interactions energy: -963.370 where: short stacking energy: -394.345 Base-Backbone interact. energy: -3.587 local terms energy: -426.617143 where: bonds (distance) C4'-P energy: -77.496 bonds (distance) P-C4' energy: -79.013 flat angles C4'-P-C4' energy: -94.439 flat angles P-C4'-P energy: -59.644 tors. eta vs tors. theta energy: -116.025 Dist. restrs. and SS energy: 40.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1319.423302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.423302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.829110 (E_RNA) where: Base-Base interactions energy: -921.141 where: short stacking energy: -385.797 Base-Backbone interact. energy: -2.115 local terms energy: -440.573172 where: bonds (distance) C4'-P energy: -70.297 bonds (distance) P-C4' energy: -83.347 flat angles C4'-P-C4' energy: -102.601 flat angles P-C4'-P energy: -58.094 tors. eta vs tors. theta energy: -126.235 Dist. restrs. and SS energy: 44.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1233.154010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.154010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.599171 (E_RNA) where: Base-Base interactions energy: -872.993 where: short stacking energy: -375.854 Base-Backbone interact. energy: -3.633 local terms energy: -403.973489 where: bonds (distance) C4'-P energy: -76.249 bonds (distance) P-C4' energy: -69.511 flat angles C4'-P-C4' energy: -95.960 flat angles P-C4'-P energy: -53.927 tors. eta vs tors. theta energy: -108.327 Dist. restrs. and SS energy: 47.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1244.400301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.400301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.709520 (E_RNA) where: Base-Base interactions energy: -885.814 where: short stacking energy: -356.479 Base-Backbone interact. energy: -1.568 local terms energy: -406.327850 where: bonds (distance) C4'-P energy: -72.864 bonds (distance) P-C4' energy: -70.802 flat angles C4'-P-C4' energy: -91.142 flat angles P-C4'-P energy: -59.392 tors. eta vs tors. theta energy: -112.128 Dist. restrs. and SS energy: 49.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1172.214256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.214256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.306704 (E_RNA) where: Base-Base interactions energy: -855.447 where: short stacking energy: -343.840 Base-Backbone interact. energy: 7.388 local terms energy: -368.247444 where: bonds (distance) C4'-P energy: -69.483 bonds (distance) P-C4' energy: -61.453 flat angles C4'-P-C4' energy: -76.695 flat angles P-C4'-P energy: -50.333 tors. eta vs tors. theta energy: -110.284 Dist. restrs. and SS energy: 44.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1018.119632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.119632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.751426 (E_RNA) where: Base-Base interactions energy: -700.190 where: short stacking energy: -280.825 Base-Backbone interact. energy: 0.726 local terms energy: -370.287069 where: bonds (distance) C4'-P energy: -84.248 bonds (distance) P-C4' energy: -75.938 flat angles C4'-P-C4' energy: -81.241 flat angles P-C4'-P energy: -54.082 tors. eta vs tors. theta energy: -74.777 Dist. restrs. and SS energy: 51.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1578.557520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.557520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.680248 (E_RNA) where: Base-Base interactions energy: -1110.060 where: short stacking energy: -476.524 Base-Backbone interact. energy: 3.581 local terms energy: -517.201572 where: bonds (distance) C4'-P energy: -89.481 bonds (distance) P-C4' energy: -89.147 flat angles C4'-P-C4' energy: -107.116 flat angles P-C4'-P energy: -78.453 tors. eta vs tors. theta energy: -153.005 Dist. restrs. and SS energy: 45.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1474.997880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.997880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.032832 (E_RNA) where: Base-Base interactions energy: -1037.428 where: short stacking energy: -434.923 Base-Backbone interact. energy: -4.112 local terms energy: -478.492896 where: bonds (distance) C4'-P energy: -87.092 bonds (distance) P-C4' energy: -90.686 flat angles C4'-P-C4' energy: -99.860 flat angles P-C4'-P energy: -68.774 tors. eta vs tors. theta energy: -132.080 Dist. restrs. and SS energy: 45.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1439.380125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.380125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.879357 (E_RNA) where: Base-Base interactions energy: -999.102 where: short stacking energy: -424.658 Base-Backbone interact. energy: -0.461 local terms energy: -485.316330 where: bonds (distance) C4'-P energy: -91.686 bonds (distance) P-C4' energy: -89.727 flat angles C4'-P-C4' energy: -104.488 flat angles P-C4'-P energy: -67.412 tors. eta vs tors. theta energy: -132.004 Dist. restrs. and SS energy: 45.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1400.000745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.000745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.104854 (E_RNA) where: Base-Base interactions energy: -977.119 where: short stacking energy: -414.734 Base-Backbone interact. energy: 0.893 local terms energy: -466.878806 where: bonds (distance) C4'-P energy: -90.221 bonds (distance) P-C4' energy: -93.701 flat angles C4'-P-C4' energy: -88.891 flat angles P-C4'-P energy: -62.919 tors. eta vs tors. theta energy: -131.145 Dist. restrs. and SS energy: 43.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1379.786926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.786926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.126141 (E_RNA) where: Base-Base interactions energy: -977.943 where: short stacking energy: -430.009 Base-Backbone interact. energy: 0.438 local terms energy: -448.621746 where: bonds (distance) C4'-P energy: -84.492 bonds (distance) P-C4' energy: -75.593 flat angles C4'-P-C4' energy: -95.330 flat angles P-C4'-P energy: -64.322 tors. eta vs tors. theta energy: -128.885 Dist. restrs. and SS energy: 46.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1322.344298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.344298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.176284 (E_RNA) where: Base-Base interactions energy: -922.793 where: short stacking energy: -391.158 Base-Backbone interact. energy: -1.180 local terms energy: -441.203227 where: bonds (distance) C4'-P energy: -70.826 bonds (distance) P-C4' energy: -82.082 flat angles C4'-P-C4' energy: -100.320 flat angles P-C4'-P energy: -72.746 tors. eta vs tors. theta energy: -115.229 Dist. restrs. and SS energy: 42.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1292.741155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.741155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.944282 (E_RNA) where: Base-Base interactions energy: -910.848 where: short stacking energy: -374.472 Base-Backbone interact. energy: -1.470 local terms energy: -420.626204 where: bonds (distance) C4'-P energy: -70.311 bonds (distance) P-C4' energy: -81.279 flat angles C4'-P-C4' energy: -90.638 flat angles P-C4'-P energy: -69.142 tors. eta vs tors. theta energy: -109.257 Dist. restrs. and SS energy: 40.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1226.953613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.953613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.617275 (E_RNA) where: Base-Base interactions energy: -878.619 where: short stacking energy: -358.951 Base-Backbone interact. energy: -1.491 local terms energy: -386.507534 where: bonds (distance) C4'-P energy: -61.923 bonds (distance) P-C4' energy: -72.988 flat angles C4'-P-C4' energy: -96.438 flat angles P-C4'-P energy: -39.734 tors. eta vs tors. theta energy: -115.424 Dist. restrs. and SS energy: 39.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1179.331858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.331858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.163186 (E_RNA) where: Base-Base interactions energy: -841.351 where: short stacking energy: -356.843 Base-Backbone interact. energy: 0.022 local terms energy: -382.833861 where: bonds (distance) C4'-P energy: -72.594 bonds (distance) P-C4' energy: -70.578 flat angles C4'-P-C4' energy: -81.870 flat angles P-C4'-P energy: -61.790 tors. eta vs tors. theta energy: -96.002 Dist. restrs. and SS energy: 44.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1008.015389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.015389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.149985 (E_RNA) where: Base-Base interactions energy: -713.438 where: short stacking energy: -287.476 Base-Backbone interact. energy: -1.575 local terms energy: -340.136963 where: bonds (distance) C4'-P energy: -70.287 bonds (distance) P-C4' energy: -60.273 flat angles C4'-P-C4' energy: -80.697 flat angles P-C4'-P energy: -52.696 tors. eta vs tors. theta energy: -76.184 Dist. restrs. and SS energy: 47.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1551.380799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.380799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.350858 (E_RNA) where: Base-Base interactions energy: -1106.372 where: short stacking energy: -486.285 Base-Backbone interact. energy: 4.353 local terms energy: -492.331561 where: bonds (distance) C4'-P energy: -89.967 bonds (distance) P-C4' energy: -80.334 flat angles C4'-P-C4' energy: -107.897 flat angles P-C4'-P energy: -67.133 tors. eta vs tors. theta energy: -147.001 Dist. restrs. and SS energy: 42.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1463.403704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.403704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.388992 (E_RNA) where: Base-Base interactions energy: -1016.323 where: short stacking energy: -436.064 Base-Backbone interact. energy: -0.715 local terms energy: -494.350967 where: bonds (distance) C4'-P energy: -94.602 bonds (distance) P-C4' energy: -83.625 flat angles C4'-P-C4' energy: -106.003 flat angles P-C4'-P energy: -73.511 tors. eta vs tors. theta energy: -136.610 Dist. restrs. and SS energy: 47.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1450.108579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.108579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.187592 (E_RNA) where: Base-Base interactions energy: -1013.764 where: short stacking energy: -423.457 Base-Backbone interact. energy: -1.563 local terms energy: -475.859961 where: bonds (distance) C4'-P energy: -81.741 bonds (distance) P-C4' energy: -91.436 flat angles C4'-P-C4' energy: -103.204 flat angles P-C4'-P energy: -69.898 tors. eta vs tors. theta energy: -129.581 Dist. restrs. and SS energy: 41.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1406.854121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.854121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.592531 (E_RNA) where: Base-Base interactions energy: -996.747 where: short stacking energy: -415.793 Base-Backbone interact. energy: 0.422 local terms energy: -457.267064 where: bonds (distance) C4'-P energy: -91.539 bonds (distance) P-C4' energy: -83.927 flat angles C4'-P-C4' energy: -97.584 flat angles P-C4'-P energy: -58.763 tors. eta vs tors. theta energy: -125.453 Dist. restrs. and SS energy: 46.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1351.868976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.868976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.846538 (E_RNA) where: Base-Base interactions energy: -952.301 where: short stacking energy: -404.595 Base-Backbone interact. energy: -1.024 local terms energy: -444.521263 where: bonds (distance) C4'-P energy: -80.046 bonds (distance) P-C4' energy: -83.896 flat angles C4'-P-C4' energy: -90.935 flat angles P-C4'-P energy: -60.731 tors. eta vs tors. theta energy: -128.913 Dist. restrs. and SS energy: 45.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1356.866998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.866998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.447323 (E_RNA) where: Base-Base interactions energy: -941.017 where: short stacking energy: -398.853 Base-Backbone interact. energy: -1.414 local terms energy: -457.016461 where: bonds (distance) C4'-P energy: -87.307 bonds (distance) P-C4' energy: -77.407 flat angles C4'-P-C4' energy: -102.601 flat angles P-C4'-P energy: -64.669 tors. eta vs tors. theta energy: -125.032 Dist. restrs. and SS energy: 42.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1281.694886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.694886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.316593 (E_RNA) where: Base-Base interactions energy: -930.011 where: short stacking energy: -375.435 Base-Backbone interact. energy: 5.886 local terms energy: -404.190964 where: bonds (distance) C4'-P energy: -72.811 bonds (distance) P-C4' energy: -82.454 flat angles C4'-P-C4' energy: -92.217 flat angles P-C4'-P energy: -52.466 tors. eta vs tors. theta energy: -104.243 Dist. restrs. and SS energy: 46.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1226.849944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.849944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.995667 (E_RNA) where: Base-Base interactions energy: -865.950 where: short stacking energy: -355.962 Base-Backbone interact. energy: -1.928 local terms energy: -397.117658 where: bonds (distance) C4'-P energy: -72.409 bonds (distance) P-C4' energy: -58.493 flat angles C4'-P-C4' energy: -89.880 flat angles P-C4'-P energy: -59.198 tors. eta vs tors. theta energy: -117.138 Dist. restrs. and SS energy: 38.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1141.947240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.947240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.299900 (E_RNA) where: Base-Base interactions energy: -819.969 where: short stacking energy: -342.766 Base-Backbone interact. energy: 4.846 local terms energy: -372.177225 where: bonds (distance) C4'-P energy: -57.149 bonds (distance) P-C4' energy: -77.174 flat angles C4'-P-C4' energy: -88.162 flat angles P-C4'-P energy: -56.301 tors. eta vs tors. theta energy: -93.390 Dist. restrs. and SS energy: 45.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1002.177032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.177032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.147106 (E_RNA) where: Base-Base interactions energy: -688.704 where: short stacking energy: -285.851 Base-Backbone interact. energy: 6.562 local terms energy: -364.004275 where: bonds (distance) C4'-P energy: -72.544 bonds (distance) P-C4' energy: -84.960 flat angles C4'-P-C4' energy: -81.202 flat angles P-C4'-P energy: -47.599 tors. eta vs tors. theta energy: -77.700 Dist. restrs. and SS energy: 43.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1566.451296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.451296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.456780 (E_RNA) where: Base-Base interactions energy: -1096.382 where: short stacking energy: -469.734 Base-Backbone interact. energy: -1.419 local terms energy: -508.656141 where: bonds (distance) C4'-P energy: -98.103 bonds (distance) P-C4' energy: -83.149 flat angles C4'-P-C4' energy: -106.039 flat angles P-C4'-P energy: -64.917 tors. eta vs tors. theta energy: -156.448 Dist. restrs. and SS energy: 40.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1456.091764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.091764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.464715 (E_RNA) where: Base-Base interactions energy: -1005.936 where: short stacking energy: -428.101 Base-Backbone interact. energy: 0.804 local terms energy: -498.332809 where: bonds (distance) C4'-P energy: -78.389 bonds (distance) P-C4' energy: -97.816 flat angles C4'-P-C4' energy: -110.040 flat angles P-C4'-P energy: -78.015 tors. eta vs tors. theta energy: -134.073 Dist. restrs. and SS energy: 47.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1394.626730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.626730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.643012 (E_RNA) where: Base-Base interactions energy: -987.894 where: short stacking energy: -416.824 Base-Backbone interact. energy: -3.845 local terms energy: -446.903759 where: bonds (distance) C4'-P energy: -70.207 bonds (distance) P-C4' energy: -89.950 flat angles C4'-P-C4' energy: -96.804 flat angles P-C4'-P energy: -63.611 tors. eta vs tors. theta energy: -126.332 Dist. restrs. and SS energy: 44.016 (S_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: 426 Temperature: 1.050000 Total energy: -1431.939140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.939140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.519128 (E_RNA) where: Base-Base interactions energy: -999.744 where: short stacking energy: -426.515 Base-Backbone interact. energy: -1.575 local terms energy: -473.200034 where: bonds (distance) C4'-P energy: -84.089 bonds (distance) P-C4' energy: -84.218 flat angles C4'-P-C4' energy: -107.126 flat angles P-C4'-P energy: -60.890 tors. eta vs tors. theta energy: -136.878 Dist. restrs. and SS energy: 42.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1327.717017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.717017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.631473 (E_RNA) where: Base-Base interactions energy: -935.034 where: short stacking energy: -379.922 Base-Backbone interact. energy: 0.945 local terms energy: -441.541671 where: bonds (distance) C4'-P energy: -84.465 bonds (distance) P-C4' energy: -77.739 flat angles C4'-P-C4' energy: -99.067 flat angles P-C4'-P energy: -67.649 tors. eta vs tors. theta energy: -112.622 Dist. restrs. and SS energy: 47.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1319.841531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.841531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.550245 (E_RNA) where: Base-Base interactions energy: -920.352 where: short stacking energy: -395.335 Base-Backbone interact. energy: -2.470 local terms energy: -441.728879 where: bonds (distance) C4'-P energy: -78.574 bonds (distance) P-C4' energy: -66.343 flat angles C4'-P-C4' energy: -110.471 flat angles P-C4'-P energy: -64.918 tors. eta vs tors. theta energy: -121.423 Dist. restrs. and SS energy: 44.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1258.992514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.992514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.023131 (E_RNA) where: Base-Base interactions energy: -890.338 where: short stacking energy: -377.187 Base-Backbone interact. energy: -0.744 local terms energy: -415.941103 where: bonds (distance) C4'-P energy: -81.322 bonds (distance) P-C4' energy: -63.430 flat angles C4'-P-C4' energy: -90.755 flat angles P-C4'-P energy: -66.276 tors. eta vs tors. theta energy: -114.159 Dist. restrs. and SS energy: 48.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1185.311466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.311466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.481126 (E_RNA) where: Base-Base interactions energy: -844.691 where: short stacking energy: -355.760 Base-Backbone interact. energy: -1.710 local terms energy: -383.080000 where: bonds (distance) C4'-P energy: -75.715 bonds (distance) P-C4' energy: -77.148 flat angles C4'-P-C4' energy: -90.626 flat angles P-C4'-P energy: -43.429 tors. eta vs tors. theta energy: -96.162 Dist. restrs. and SS energy: 44.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1120.703419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.703419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.582239 (E_RNA) where: Base-Base interactions energy: -774.872 where: short stacking energy: -325.805 Base-Backbone interact. energy: -0.236 local terms energy: -385.474191 where: bonds (distance) C4'-P energy: -62.074 bonds (distance) P-C4' energy: -78.134 flat angles C4'-P-C4' energy: -84.781 flat angles P-C4'-P energy: -58.872 tors. eta vs tors. theta energy: -101.613 Dist. restrs. and SS energy: 39.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -993.286096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.286096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.248817 (E_RNA) where: Base-Base interactions energy: -683.747 where: short stacking energy: -248.281 Base-Backbone interact. energy: -1.749 local terms energy: -355.752310 where: bonds (distance) C4'-P energy: -75.971 bonds (distance) P-C4' energy: -86.514 flat angles C4'-P-C4' energy: -72.482 flat angles P-C4'-P energy: -47.258 tors. eta vs tors. theta energy: -73.527 Dist. restrs. and SS energy: 47.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1549.214447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.214447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.610355 (E_RNA) where: Base-Base interactions energy: -1082.793 where: short stacking energy: -467.269 Base-Backbone interact. energy: -2.870 local terms energy: -505.946656 where: bonds (distance) C4'-P energy: -102.200 bonds (distance) P-C4' energy: -96.809 flat angles C4'-P-C4' energy: -100.715 flat angles P-C4'-P energy: -59.240 tors. eta vs tors. theta energy: -146.983 Dist. restrs. and SS energy: 42.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1482.224392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.224392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.738789 (E_RNA) where: Base-Base interactions energy: -1017.291 where: short stacking energy: -440.691 Base-Backbone interact. energy: -0.735 local terms energy: -512.712830 where: bonds (distance) C4'-P energy: -94.711 bonds (distance) P-C4' energy: -93.177 flat angles C4'-P-C4' energy: -107.270 flat angles P-C4'-P energy: -74.368 tors. eta vs tors. theta energy: -143.187 Dist. restrs. and SS energy: 48.514 (S_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: -1392.918825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.918825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.435323 (E_RNA) where: Base-Base interactions energy: -955.162 where: short stacking energy: -420.377 Base-Backbone interact. energy: 0.549 local terms energy: -479.822178 where: bonds (distance) C4'-P energy: -89.838 bonds (distance) P-C4' energy: -82.724 flat angles C4'-P-C4' energy: -105.158 flat angles P-C4'-P energy: -72.759 tors. eta vs tors. theta energy: -129.343 Dist. restrs. and SS energy: 41.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1405.191781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.191781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.517600 (E_RNA) where: Base-Base interactions energy: -986.222 where: short stacking energy: -426.132 Base-Backbone interact. energy: -1.288 local terms energy: -462.007748 where: bonds (distance) C4'-P energy: -77.430 bonds (distance) P-C4' energy: -82.634 flat angles C4'-P-C4' energy: -102.552 flat angles P-C4'-P energy: -71.264 tors. eta vs tors. theta energy: -128.128 Dist. restrs. and SS energy: 44.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1320.364120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.364120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.543316 (E_RNA) where: Base-Base interactions energy: -928.385 where: short stacking energy: -400.057 Base-Backbone interact. energy: -1.652 local terms energy: -433.506556 where: bonds (distance) C4'-P energy: -84.507 bonds (distance) P-C4' energy: -84.010 flat angles C4'-P-C4' energy: -96.529 flat angles P-C4'-P energy: -54.745 tors. eta vs tors. theta energy: -113.716 Dist. restrs. and SS energy: 43.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1316.931595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.931595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.474234 (E_RNA) where: Base-Base interactions energy: -927.978 where: short stacking energy: -397.477 Base-Backbone interact. energy: -0.181 local terms energy: -431.316124 where: bonds (distance) C4'-P energy: -78.596 bonds (distance) P-C4' energy: -81.733 flat angles C4'-P-C4' energy: -75.324 flat angles P-C4'-P energy: -70.218 tors. eta vs tors. theta energy: -125.445 Dist. restrs. and SS energy: 42.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1225.465537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.465537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.838618 (E_RNA) where: Base-Base interactions energy: -860.070 where: short stacking energy: -349.207 Base-Backbone interact. energy: -2.761 local terms energy: -411.006981 where: bonds (distance) C4'-P energy: -87.181 bonds (distance) P-C4' energy: -89.480 flat angles C4'-P-C4' energy: -85.767 flat angles P-C4'-P energy: -49.629 tors. eta vs tors. theta energy: -98.950 Dist. restrs. and SS energy: 48.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1176.140707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.140707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.287594 (E_RNA) where: Base-Base interactions energy: -822.275 where: short stacking energy: -340.467 Base-Backbone interact. energy: 0.541 local terms energy: -402.553572 where: bonds (distance) C4'-P energy: -80.559 bonds (distance) P-C4' energy: -84.093 flat angles C4'-P-C4' energy: -79.625 flat angles P-C4'-P energy: -61.356 tors. eta vs tors. theta energy: -96.921 Dist. restrs. and SS energy: 48.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1127.896287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.896287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.127294 (E_RNA) where: Base-Base interactions energy: -793.969 where: short stacking energy: -326.112 Base-Backbone interact. energy: 1.258 local terms energy: -369.416784 where: bonds (distance) C4'-P energy: -66.311 bonds (distance) P-C4' energy: -87.432 flat angles C4'-P-C4' energy: -72.040 flat angles P-C4'-P energy: -48.459 tors. eta vs tors. theta energy: -95.175 Dist. restrs. and SS energy: 34.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -963.529385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.529385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.978302 (E_RNA) where: Base-Base interactions energy: -655.577 where: short stacking energy: -252.996 Base-Backbone interact. energy: -0.284 local terms energy: -348.117827 where: bonds (distance) C4'-P energy: -60.372 bonds (distance) P-C4' energy: -83.661 flat angles C4'-P-C4' energy: -86.820 flat angles P-C4'-P energy: -43.942 tors. eta vs tors. theta energy: -73.324 Dist. restrs. and SS energy: 40.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1553.972233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.972233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.974162 (E_RNA) where: Base-Base interactions energy: -1103.391 where: short stacking energy: -469.522 Base-Backbone interact. energy: -1.474 local terms energy: -494.108648 where: bonds (distance) C4'-P energy: -85.472 bonds (distance) P-C4' energy: -89.836 flat angles C4'-P-C4' energy: -106.232 flat angles P-C4'-P energy: -72.342 tors. eta vs tors. theta energy: -140.227 Dist. restrs. and SS energy: 45.002 (S_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: 428 Temperature: 0.950000 Total energy: -1476.700345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.700345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.168026 (E_RNA) where: Base-Base interactions energy: -1023.459 where: short stacking energy: -447.586 Base-Backbone interact. energy: -1.578 local terms energy: -496.131179 where: bonds (distance) C4'-P energy: -104.151 bonds (distance) P-C4' energy: -82.929 flat angles C4'-P-C4' energy: -102.307 flat angles P-C4'-P energy: -67.387 tors. eta vs tors. theta energy: -139.357 Dist. restrs. and SS energy: 44.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1448.574847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.574847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.397835 (E_RNA) where: Base-Base interactions energy: -1014.768 where: short stacking energy: -439.143 Base-Backbone interact. energy: -1.018 local terms energy: -476.611869 where: bonds (distance) C4'-P energy: -77.797 bonds (distance) P-C4' energy: -90.961 flat angles C4'-P-C4' energy: -104.361 flat angles P-C4'-P energy: -71.836 tors. eta vs tors. theta energy: -131.656 Dist. restrs. and SS energy: 43.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1386.593631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.593631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.484536 (E_RNA) where: Base-Base interactions energy: -977.258 where: short stacking energy: -415.258 Base-Backbone interact. energy: -1.271 local terms energy: -451.955231 where: bonds (distance) C4'-P energy: -77.639 bonds (distance) P-C4' energy: -90.576 flat angles C4'-P-C4' energy: -94.872 flat angles P-C4'-P energy: -67.244 tors. eta vs tors. theta energy: -121.625 Dist. restrs. and SS energy: 43.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1343.404425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.404425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.311525 (E_RNA) where: Base-Base interactions energy: -953.332 where: short stacking energy: -406.982 Base-Backbone interact. energy: -1.792 local terms energy: -437.187275 where: bonds (distance) C4'-P energy: -67.452 bonds (distance) P-C4' energy: -83.021 flat angles C4'-P-C4' energy: -101.891 flat angles P-C4'-P energy: -61.528 tors. eta vs tors. theta energy: -123.295 Dist. restrs. and SS energy: 48.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1312.724271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.724271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.295878 (E_RNA) where: Base-Base interactions energy: -945.605 where: short stacking energy: -408.158 Base-Backbone interact. energy: -0.288 local terms energy: -411.402839 where: bonds (distance) C4'-P energy: -66.609 bonds (distance) P-C4' energy: -76.184 flat angles C4'-P-C4' energy: -90.412 flat angles P-C4'-P energy: -63.706 tors. eta vs tors. theta energy: -114.492 Dist. restrs. and SS energy: 44.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1276.183808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.183808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.295314 (E_RNA) where: Base-Base interactions energy: -892.534 where: short stacking energy: -378.504 Base-Backbone interact. energy: -1.729 local terms energy: -419.032164 where: bonds (distance) C4'-P energy: -79.059 bonds (distance) P-C4' energy: -80.032 flat angles C4'-P-C4' energy: -98.499 flat angles P-C4'-P energy: -47.751 tors. eta vs tors. theta energy: -113.692 Dist. restrs. and SS energy: 37.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1224.921255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.921255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.723966 (E_RNA) where: Base-Base interactions energy: -853.092 where: short stacking energy: -360.605 Base-Backbone interact. energy: -1.113 local terms energy: -422.519062 where: bonds (distance) C4'-P energy: -79.082 bonds (distance) P-C4' energy: -71.522 flat angles C4'-P-C4' energy: -96.039 flat angles P-C4'-P energy: -62.274 tors. eta vs tors. theta energy: -113.602 Dist. restrs. and SS energy: 51.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1126.372110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.372110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.740981 (E_RNA) where: Base-Base interactions energy: -805.660 where: short stacking energy: -341.258 Base-Backbone interact. energy: -0.570 local terms energy: -372.511353 where: bonds (distance) C4'-P energy: -70.861 bonds (distance) P-C4' energy: -65.169 flat angles C4'-P-C4' energy: -81.168 flat angles P-C4'-P energy: -55.600 tors. eta vs tors. theta energy: -99.713 Dist. restrs. and SS energy: 52.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -970.960727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.960727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.658218 (E_RNA) where: Base-Base interactions energy: -685.525 where: short stacking energy: -290.771 Base-Backbone interact. energy: 0.258 local terms energy: -329.391030 where: bonds (distance) C4'-P energy: -68.348 bonds (distance) P-C4' energy: -71.145 flat angles C4'-P-C4' energy: -71.485 flat angles P-C4'-P energy: -39.961 tors. eta vs tors. theta energy: -78.452 Dist. restrs. and SS energy: 43.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1582.804501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.804501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.944868 (E_RNA) where: Base-Base interactions energy: -1133.074 where: short stacking energy: -460.693 Base-Backbone interact. energy: 0.003 local terms energy: -494.873787 where: bonds (distance) C4'-P energy: -88.469 bonds (distance) P-C4' energy: -90.933 flat angles C4'-P-C4' energy: -105.970 flat angles P-C4'-P energy: -68.832 tors. eta vs tors. theta energy: -140.669 Dist. restrs. and SS energy: 45.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1476.513073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.513073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.355502 (E_RNA) where: Base-Base interactions energy: -1033.970 where: short stacking energy: -439.246 Base-Backbone interact. energy: -1.495 local terms energy: -482.890160 where: bonds (distance) C4'-P energy: -84.120 bonds (distance) P-C4' energy: -90.066 flat angles C4'-P-C4' energy: -109.172 flat angles P-C4'-P energy: -62.781 tors. eta vs tors. theta energy: -136.751 Dist. restrs. and SS energy: 41.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1422.051817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.051817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.182618 (E_RNA) where: Base-Base interactions energy: -998.196 where: short stacking energy: -438.723 Base-Backbone interact. energy: -1.963 local terms energy: -467.022931 where: bonds (distance) C4'-P energy: -79.477 bonds (distance) P-C4' energy: -90.987 flat angles C4'-P-C4' energy: -95.544 flat angles P-C4'-P energy: -68.025 tors. eta vs tors. theta energy: -132.990 Dist. restrs. and SS energy: 45.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1390.448380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.448380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.518706 (E_RNA) where: Base-Base interactions energy: -970.493 where: short stacking energy: -426.849 Base-Backbone interact. energy: -1.543 local terms energy: -460.481807 where: bonds (distance) C4'-P energy: -82.621 bonds (distance) P-C4' energy: -88.666 flat angles C4'-P-C4' energy: -98.230 flat angles P-C4'-P energy: -63.780 tors. eta vs tors. theta energy: -127.185 Dist. restrs. and SS energy: 42.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1324.051713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.051713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.833049 (E_RNA) where: Base-Base interactions energy: -928.707 where: short stacking energy: -392.028 Base-Backbone interact. energy: 0.372 local terms energy: -442.497377 where: bonds (distance) C4'-P energy: -80.189 bonds (distance) P-C4' energy: -96.851 flat angles C4'-P-C4' energy: -84.096 flat angles P-C4'-P energy: -62.951 tors. eta vs tors. theta energy: -118.411 Dist. restrs. and SS energy: 46.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1316.044631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.044631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.366479 (E_RNA) where: Base-Base interactions energy: -916.506 where: short stacking energy: -374.430 Base-Backbone interact. energy: -0.728 local terms energy: -443.132338 where: bonds (distance) C4'-P energy: -87.301 bonds (distance) P-C4' energy: -88.129 flat angles C4'-P-C4' energy: -91.806 flat angles P-C4'-P energy: -63.786 tors. eta vs tors. theta energy: -112.110 Dist. restrs. and SS energy: 44.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1273.198023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.198023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.474434 (E_RNA) where: Base-Base interactions energy: -907.872 where: short stacking energy: -378.471 Base-Backbone interact. energy: 0.722 local terms energy: -409.325321 where: bonds (distance) C4'-P energy: -58.029 bonds (distance) P-C4' energy: -86.148 flat angles C4'-P-C4' energy: -92.945 flat angles P-C4'-P energy: -55.436 tors. eta vs tors. theta energy: -116.767 Dist. restrs. and SS energy: 43.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1248.503422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.503422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.832700 (E_RNA) where: Base-Base interactions energy: -877.046 where: short stacking energy: -363.769 Base-Backbone interact. energy: -3.118 local terms energy: -413.668457 where: bonds (distance) C4'-P energy: -75.223 bonds (distance) P-C4' energy: -82.957 flat angles C4'-P-C4' energy: -84.321 flat angles P-C4'-P energy: -62.299 tors. eta vs tors. theta energy: -108.868 Dist. restrs. and SS energy: 45.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1144.959646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.959646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.152083 (E_RNA) where: Base-Base interactions energy: -814.052 where: short stacking energy: -336.287 Base-Backbone interact. energy: -1.079 local terms energy: -373.021681 where: bonds (distance) C4'-P energy: -69.859 bonds (distance) P-C4' energy: -72.176 flat angles C4'-P-C4' energy: -81.894 flat angles P-C4'-P energy: -48.204 tors. eta vs tors. theta energy: -100.888 Dist. restrs. and SS energy: 43.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -998.387552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.387552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.768435 (E_RNA) where: Base-Base interactions energy: -693.201 where: short stacking energy: -280.363 Base-Backbone interact. energy: -0.240 local terms energy: -344.326853 where: bonds (distance) C4'-P energy: -73.961 bonds (distance) P-C4' energy: -89.811 flat angles C4'-P-C4' energy: -65.241 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -78.711 Dist. restrs. and SS energy: 39.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1558.599987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.599987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.755420 (E_RNA) where: Base-Base interactions energy: -1100.073 where: short stacking energy: -470.123 Base-Backbone interact. energy: -3.543 local terms energy: -503.139154 where: bonds (distance) C4'-P energy: -99.184 bonds (distance) P-C4' energy: -98.540 flat angles C4'-P-C4' energy: -98.574 flat angles P-C4'-P energy: -71.904 tors. eta vs tors. theta energy: -134.937 Dist. restrs. and SS energy: 48.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1479.459218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.459218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.103103 (E_RNA) where: Base-Base interactions energy: -1036.453 where: short stacking energy: -447.860 Base-Backbone interact. energy: 2.635 local terms energy: -491.285666 where: bonds (distance) C4'-P energy: -78.171 bonds (distance) P-C4' energy: -99.299 flat angles C4'-P-C4' energy: -101.552 flat angles P-C4'-P energy: -76.641 tors. eta vs tors. theta energy: -135.623 Dist. restrs. and SS energy: 45.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1435.838695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.838695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.522345 (E_RNA) where: Base-Base interactions energy: -1006.632 where: short stacking energy: -434.395 Base-Backbone interact. energy: -2.825 local terms energy: -469.065029 where: bonds (distance) C4'-P energy: -72.133 bonds (distance) P-C4' energy: -95.214 flat angles C4'-P-C4' energy: -100.574 flat angles P-C4'-P energy: -63.526 tors. eta vs tors. theta energy: -137.617 Dist. restrs. and SS energy: 42.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1422.955508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.955508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.126987 (E_RNA) where: Base-Base interactions energy: -1005.085 where: short stacking energy: -415.690 Base-Backbone interact. energy: 0.770 local terms energy: -461.811082 where: bonds (distance) C4'-P energy: -70.558 bonds (distance) P-C4' energy: -85.775 flat angles C4'-P-C4' energy: -100.628 flat angles P-C4'-P energy: -71.252 tors. eta vs tors. theta energy: -133.598 Dist. restrs. and SS energy: 43.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1341.814746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.814746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.908570 (E_RNA) where: Base-Base interactions energy: -935.858 where: short stacking energy: -403.189 Base-Backbone interact. energy: 2.172 local terms energy: -449.222099 where: bonds (distance) C4'-P energy: -86.533 bonds (distance) P-C4' energy: -93.516 flat angles C4'-P-C4' energy: -88.728 flat angles P-C4'-P energy: -51.340 tors. eta vs tors. theta energy: -129.105 Dist. restrs. and SS energy: 41.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1324.712702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.712702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.049162 (E_RNA) where: Base-Base interactions energy: -930.339 where: short stacking energy: -396.089 Base-Backbone interact. energy: 0.470 local terms energy: -436.179545 where: bonds (distance) C4'-P energy: -80.603 bonds (distance) P-C4' energy: -67.926 flat angles C4'-P-C4' energy: -89.724 flat angles P-C4'-P energy: -67.682 tors. eta vs tors. theta energy: -130.245 Dist. restrs. and SS energy: 41.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1277.409247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.409247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.877450 (E_RNA) where: Base-Base interactions energy: -903.270 where: short stacking energy: -376.678 Base-Backbone interact. energy: 1.374 local terms energy: -423.981693 where: bonds (distance) C4'-P energy: -85.930 bonds (distance) P-C4' energy: -78.875 flat angles C4'-P-C4' energy: -88.995 flat angles P-C4'-P energy: -46.217 tors. eta vs tors. theta energy: -123.965 Dist. restrs. and SS energy: 48.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1192.220465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.220465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.393125 (E_RNA) where: Base-Base interactions energy: -857.100 where: short stacking energy: -343.526 Base-Backbone interact. energy: -3.375 local terms energy: -372.917529 where: bonds (distance) C4'-P energy: -70.416 bonds (distance) P-C4' energy: -78.596 flat angles C4'-P-C4' energy: -85.266 flat angles P-C4'-P energy: -39.562 tors. eta vs tors. theta energy: -99.078 Dist. restrs. and SS energy: 41.173 (S_DIST_RNA) chem. 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: -1193.081875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.081875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.004803 (E_RNA) where: Base-Base interactions energy: -870.778 where: short stacking energy: -364.750 Base-Backbone interact. energy: 1.136 local terms energy: -371.362666 where: bonds (distance) C4'-P energy: -74.523 bonds (distance) P-C4' energy: -65.941 flat angles C4'-P-C4' energy: -72.968 flat angles P-C4'-P energy: -56.153 tors. eta vs tors. theta energy: -101.777 Dist. restrs. and SS energy: 47.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1011.164082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.164082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.262965 (E_RNA) where: Base-Base interactions energy: -715.417 where: short stacking energy: -316.759 Base-Backbone interact. energy: 6.695 local terms energy: -354.541067 where: bonds (distance) C4'-P energy: -70.538 bonds (distance) P-C4' energy: -57.175 flat angles C4'-P-C4' energy: -80.503 flat angles P-C4'-P energy: -62.108 tors. eta vs tors. theta energy: -84.216 Dist. restrs. and SS energy: 52.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1551.380733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.380733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.839678 (E_RNA) where: Base-Base interactions energy: -1105.273 where: short stacking energy: -456.443 Base-Backbone interact. energy: -1.631 local terms energy: -490.936143 where: bonds (distance) C4'-P energy: -87.027 bonds (distance) P-C4' energy: -89.688 flat angles C4'-P-C4' energy: -100.111 flat angles P-C4'-P energy: -80.726 tors. eta vs tors. theta energy: -133.384 Dist. restrs. and SS energy: 46.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1475.123846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.123846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.419054 (E_RNA) where: Base-Base interactions energy: -1024.782 where: short stacking energy: -440.734 Base-Backbone interact. energy: -1.325 local terms energy: -492.311125 where: bonds (distance) C4'-P energy: -83.497 bonds (distance) P-C4' energy: -88.422 flat angles C4'-P-C4' energy: -102.322 flat angles P-C4'-P energy: -71.118 tors. eta vs tors. theta energy: -146.952 Dist. restrs. and SS energy: 43.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1440.618702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.618702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.197680 (E_RNA) where: Base-Base interactions energy: -989.861 where: short stacking energy: -422.512 Base-Backbone interact. energy: -1.873 local terms energy: -491.464168 where: bonds (distance) C4'-P energy: -85.391 bonds (distance) P-C4' energy: -92.386 flat angles C4'-P-C4' energy: -104.420 flat angles P-C4'-P energy: -71.056 tors. eta vs tors. theta energy: -138.211 Dist. restrs. and SS energy: 42.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1415.370458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.370458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.120021 (E_RNA) where: Base-Base interactions energy: -979.369 where: short stacking energy: -421.519 Base-Backbone interact. energy: 0.542 local terms energy: -482.292871 where: bonds (distance) C4'-P energy: -86.467 bonds (distance) P-C4' energy: -90.019 flat angles C4'-P-C4' energy: -101.407 flat angles P-C4'-P energy: -67.185 tors. eta vs tors. theta energy: -137.215 Dist. restrs. and SS energy: 45.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1349.553507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.553507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.595000 (E_RNA) where: Base-Base interactions energy: -913.747 where: short stacking energy: -399.868 Base-Backbone interact. energy: 0.657 local terms energy: -478.504976 where: bonds (distance) C4'-P energy: -88.030 bonds (distance) P-C4' energy: -95.434 flat angles C4'-P-C4' energy: -101.645 flat angles P-C4'-P energy: -67.251 tors. eta vs tors. theta energy: -126.144 Dist. restrs. and SS energy: 42.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1332.489728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.489728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.012517 (E_RNA) where: Base-Base interactions energy: -939.485 where: short stacking energy: -399.208 Base-Backbone interact. energy: -2.901 local terms energy: -432.626776 where: bonds (distance) C4'-P energy: -87.428 bonds (distance) P-C4' energy: -84.963 flat angles C4'-P-C4' energy: -83.986 flat angles P-C4'-P energy: -60.967 tors. eta vs tors. theta energy: -115.283 Dist. restrs. and SS energy: 42.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1217.894899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.894899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.819735 (E_RNA) where: Base-Base interactions energy: -843.551 where: short stacking energy: -341.826 Base-Backbone interact. energy: 1.390 local terms energy: -422.658658 where: bonds (distance) C4'-P energy: -90.690 bonds (distance) P-C4' energy: -82.073 flat angles C4'-P-C4' energy: -90.535 flat angles P-C4'-P energy: -58.636 tors. eta vs tors. theta energy: -100.724 Dist. restrs. and SS energy: 46.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1239.610666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.610666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.794689 (E_RNA) where: Base-Base interactions energy: -873.474 where: short stacking energy: -366.441 Base-Backbone interact. energy: -0.654 local terms energy: -418.667012 where: bonds (distance) C4'-P energy: -81.036 bonds (distance) P-C4' energy: -79.128 flat angles C4'-P-C4' energy: -90.706 flat angles P-C4'-P energy: -62.335 tors. eta vs tors. theta energy: -105.462 Dist. restrs. and SS energy: 53.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1196.027821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.027821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.466351 (E_RNA) where: Base-Base interactions energy: -856.036 where: short stacking energy: -351.700 Base-Backbone interact. energy: 1.100 local terms energy: -388.530192 where: bonds (distance) C4'-P energy: -64.717 bonds (distance) P-C4' energy: -67.630 flat angles C4'-P-C4' energy: -96.460 flat angles P-C4'-P energy: -60.336 tors. eta vs tors. theta energy: -99.388 Dist. restrs. and SS energy: 47.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1077.604369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.604369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.623925 (E_RNA) where: Base-Base interactions energy: -768.898 where: short stacking energy: -323.109 Base-Backbone interact. energy: -0.563 local terms energy: -349.162681 where: bonds (distance) C4'-P energy: -68.654 bonds (distance) P-C4' energy: -79.227 flat angles C4'-P-C4' energy: -68.229 flat angles P-C4'-P energy: -47.318 tors. eta vs tors. theta energy: -85.734 Dist. restrs. and SS energy: 41.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1556.954997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.954997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.358942 (E_RNA) where: Base-Base interactions energy: -1103.117 where: short stacking energy: -450.711 Base-Backbone interact. energy: -0.396 local terms energy: -495.845841 where: bonds (distance) C4'-P energy: -93.240 bonds (distance) P-C4' energy: -96.018 flat angles C4'-P-C4' energy: -103.343 flat angles P-C4'-P energy: -70.275 tors. eta vs tors. theta energy: -132.970 Dist. restrs. and SS energy: 42.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1495.375081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.375081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.320952 (E_RNA) where: Base-Base interactions energy: -1034.471 where: short stacking energy: -454.330 Base-Backbone interact. energy: -2.839 local terms energy: -508.010081 where: bonds (distance) C4'-P energy: -99.037 bonds (distance) P-C4' energy: -88.056 flat angles C4'-P-C4' energy: -99.935 flat angles P-C4'-P energy: -74.747 tors. eta vs tors. theta energy: -146.235 Dist. restrs. and SS energy: 49.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1441.353758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.353758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.716691 (E_RNA) where: Base-Base interactions energy: -994.903 where: short stacking energy: -432.317 Base-Backbone interact. energy: -1.657 local terms energy: -489.156253 where: bonds (distance) C4'-P energy: -96.410 bonds (distance) P-C4' energy: -92.111 flat angles C4'-P-C4' energy: -98.620 flat angles P-C4'-P energy: -67.922 tors. eta vs tors. theta energy: -134.093 Dist. restrs. and SS energy: 44.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1387.793258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.793258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.962338 (E_RNA) where: Base-Base interactions energy: -979.635 where: short stacking energy: -427.332 Base-Backbone interact. energy: -1.609 local terms energy: -451.718322 where: bonds (distance) C4'-P energy: -82.803 bonds (distance) P-C4' energy: -85.776 flat angles C4'-P-C4' energy: -90.922 flat angles P-C4'-P energy: -66.329 tors. eta vs tors. theta energy: -125.889 Dist. restrs. and SS energy: 45.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1349.471953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.471953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.330718 (E_RNA) where: Base-Base interactions energy: -970.565 where: short stacking energy: -388.602 Base-Backbone interact. energy: 2.224 local terms energy: -424.990436 where: bonds (distance) C4'-P energy: -73.003 bonds (distance) P-C4' energy: -84.975 flat angles C4'-P-C4' energy: -93.190 flat angles P-C4'-P energy: -50.838 tors. eta vs tors. theta energy: -122.984 Dist. restrs. and SS energy: 43.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1320.732689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.732689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.328013 (E_RNA) where: Base-Base interactions energy: -922.318 where: short stacking energy: -373.554 Base-Backbone interact. energy: -1.135 local terms energy: -437.875406 where: bonds (distance) C4'-P energy: -85.667 bonds (distance) P-C4' energy: -83.420 flat angles C4'-P-C4' energy: -97.230 flat angles P-C4'-P energy: -59.230 tors. eta vs tors. theta energy: -112.329 Dist. restrs. and SS energy: 40.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1284.916680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.916680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.370089 (E_RNA) where: Base-Base interactions energy: -900.831 where: short stacking energy: -378.823 Base-Backbone interact. energy: -1.334 local terms energy: -432.204610 where: bonds (distance) C4'-P energy: -80.130 bonds (distance) P-C4' energy: -85.790 flat angles C4'-P-C4' energy: -93.726 flat angles P-C4'-P energy: -57.148 tors. eta vs tors. theta energy: -115.410 Dist. restrs. and SS energy: 49.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1219.110041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.110041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.327950 (E_RNA) where: Base-Base interactions energy: -886.505 where: short stacking energy: -375.631 Base-Backbone interact. energy: 3.163 local terms energy: -379.986053 where: bonds (distance) C4'-P energy: -70.856 bonds (distance) P-C4' energy: -64.657 flat angles C4'-P-C4' energy: -78.353 flat angles P-C4'-P energy: -48.102 tors. eta vs tors. theta energy: -118.018 Dist. restrs. and SS energy: 44.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1072.423795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.423795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.098391 (E_RNA) where: Base-Base interactions energy: -753.276 where: short stacking energy: -308.271 Base-Backbone interact. energy: -1.124 local terms energy: -362.698019 where: bonds (distance) C4'-P energy: -61.481 bonds (distance) P-C4' energy: -79.683 flat angles C4'-P-C4' energy: -87.728 flat angles P-C4'-P energy: -53.793 tors. eta vs tors. theta energy: -80.013 Dist. restrs. and SS energy: 44.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1056.316185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.316185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.574273 (E_RNA) where: Base-Base interactions energy: -766.212 where: short stacking energy: -296.023 Base-Backbone interact. energy: 0.368 local terms energy: -328.729359 where: bonds (distance) C4'-P energy: -53.527 bonds (distance) P-C4' energy: -68.284 flat angles C4'-P-C4' energy: -79.829 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -87.807 Dist. restrs. and SS energy: 38.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1547.595501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.595501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.016287 (E_RNA) where: Base-Base interactions energy: -1100.066 where: short stacking energy: -459.415 Base-Backbone interact. energy: -1.855 local terms energy: -493.095773 where: bonds (distance) C4'-P energy: -98.368 bonds (distance) P-C4' energy: -88.999 flat angles C4'-P-C4' energy: -97.488 flat angles P-C4'-P energy: -72.627 tors. eta vs tors. theta energy: -135.614 Dist. restrs. and SS energy: 47.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1475.435540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.435540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.004047 (E_RNA) where: Base-Base interactions energy: -1029.392 where: short stacking energy: -448.851 Base-Backbone interact. energy: -2.053 local terms energy: -488.559028 where: bonds (distance) C4'-P energy: -83.668 bonds (distance) P-C4' energy: -85.424 flat angles C4'-P-C4' energy: -113.831 flat angles P-C4'-P energy: -67.712 tors. eta vs tors. theta energy: -137.924 Dist. restrs. and SS energy: 44.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1437.949360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.949360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.693875 (E_RNA) where: Base-Base interactions energy: -1011.490 where: short stacking energy: -439.121 Base-Backbone interact. energy: -0.017 local terms energy: -471.186974 where: bonds (distance) C4'-P energy: -87.128 bonds (distance) P-C4' energy: -72.200 flat angles C4'-P-C4' energy: -100.815 flat angles P-C4'-P energy: -77.747 tors. eta vs tors. theta energy: -133.298 Dist. restrs. and SS energy: 44.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1385.231171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.231171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.218931 (E_RNA) where: Base-Base interactions energy: -991.968 where: short stacking energy: -423.049 Base-Backbone interact. energy: -2.548 local terms energy: -437.702904 where: bonds (distance) C4'-P energy: -83.964 bonds (distance) P-C4' energy: -68.782 flat angles C4'-P-C4' energy: -98.265 flat angles P-C4'-P energy: -59.587 tors. eta vs tors. theta energy: -127.104 Dist. restrs. and SS energy: 46.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1344.686918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.686918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.262710 (E_RNA) where: Base-Base interactions energy: -936.360 where: short stacking energy: -395.449 Base-Backbone interact. energy: -1.678 local terms energy: -453.224192 where: bonds (distance) C4'-P energy: -88.681 bonds (distance) P-C4' energy: -88.516 flat angles C4'-P-C4' energy: -88.111 flat angles P-C4'-P energy: -68.776 tors. eta vs tors. theta energy: -119.141 Dist. restrs. and SS energy: 46.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1302.033090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.033090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.563772 (E_RNA) where: Base-Base interactions energy: -937.822 where: short stacking energy: -406.471 Base-Backbone interact. energy: -1.450 local terms energy: -407.291764 where: bonds (distance) C4'-P energy: -67.705 bonds (distance) P-C4' energy: -62.452 flat angles C4'-P-C4' energy: -87.904 flat angles P-C4'-P energy: -56.498 tors. eta vs tors. theta energy: -132.733 Dist. restrs. and SS energy: 44.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1266.444871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.444871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.650198 (E_RNA) where: Base-Base interactions energy: -890.014 where: short stacking energy: -353.168 Base-Backbone interact. energy: 0.875 local terms energy: -421.511904 where: bonds (distance) C4'-P energy: -76.269 bonds (distance) P-C4' energy: -74.278 flat angles C4'-P-C4' energy: -101.830 flat angles P-C4'-P energy: -59.709 tors. eta vs tors. theta energy: -109.426 Dist. restrs. and SS energy: 44.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1228.920072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.920072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.940570 (E_RNA) where: Base-Base interactions energy: -854.051 where: short stacking energy: -353.248 Base-Backbone interact. energy: 2.298 local terms energy: -418.187568 where: bonds (distance) C4'-P energy: -55.217 bonds (distance) P-C4' energy: -81.888 flat angles C4'-P-C4' energy: -98.637 flat angles P-C4'-P energy: -65.250 tors. eta vs tors. theta energy: -117.196 Dist. restrs. and SS energy: 41.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1118.812351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.812351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.975597 (E_RNA) where: Base-Base interactions energy: -792.677 where: short stacking energy: -326.773 Base-Backbone interact. energy: -2.321 local terms energy: -370.977608 where: bonds (distance) C4'-P energy: -69.690 bonds (distance) P-C4' energy: -71.338 flat angles C4'-P-C4' energy: -87.894 flat angles P-C4'-P energy: -49.094 tors. eta vs tors. theta energy: -92.962 Dist. restrs. and SS energy: 47.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1024.136823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.136823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.687782 (E_RNA) where: Base-Base interactions energy: -720.303 where: short stacking energy: -300.353 Base-Backbone interact. energy: -1.114 local terms energy: -342.270532 where: bonds (distance) C4'-P energy: -51.971 bonds (distance) P-C4' energy: -71.333 flat angles C4'-P-C4' energy: -81.732 flat angles P-C4'-P energy: -53.476 tors. eta vs tors. theta energy: -83.758 Dist. restrs. and SS energy: 39.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1549.731473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.731473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.819319 (E_RNA) where: Base-Base interactions energy: -1113.423 where: short stacking energy: -466.050 Base-Backbone interact. energy: 1.457 local terms energy: -485.853756 where: bonds (distance) C4'-P energy: -80.160 bonds (distance) P-C4' energy: -99.986 flat angles C4'-P-C4' energy: -109.853 flat angles P-C4'-P energy: -61.194 tors. eta vs tors. theta energy: -134.661 Dist. restrs. and SS energy: 48.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1465.810921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.810921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.932033 (E_RNA) where: Base-Base interactions energy: -1022.806 where: short stacking energy: -453.250 Base-Backbone interact. energy: -3.010 local terms energy: -480.115898 where: bonds (distance) C4'-P energy: -99.852 bonds (distance) P-C4' energy: -88.462 flat angles C4'-P-C4' energy: -96.136 flat angles P-C4'-P energy: -63.452 tors. eta vs tors. theta energy: -132.215 Dist. restrs. and SS energy: 40.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1404.960061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.960061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.794857 (E_RNA) where: Base-Base interactions energy: -990.125 where: short stacking energy: -400.556 Base-Backbone interact. energy: -1.940 local terms energy: -458.730312 where: bonds (distance) C4'-P energy: -90.713 bonds (distance) P-C4' energy: -67.717 flat angles C4'-P-C4' energy: -104.180 flat angles P-C4'-P energy: -73.294 tors. eta vs tors. theta energy: -122.826 Dist. restrs. and SS energy: 45.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1401.337328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.337328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.116183 (E_RNA) where: Base-Base interactions energy: -983.661 where: short stacking energy: -419.033 Base-Backbone interact. energy: -2.555 local terms energy: -462.900128 where: bonds (distance) C4'-P energy: -71.977 bonds (distance) P-C4' energy: -92.637 flat angles C4'-P-C4' energy: -102.473 flat angles P-C4'-P energy: -65.547 tors. eta vs tors. theta energy: -130.266 Dist. restrs. and SS energy: 47.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1374.578711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.578711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.426485 (E_RNA) where: Base-Base interactions energy: -978.190 where: short stacking energy: -414.161 Base-Backbone interact. energy: -0.894 local terms energy: -440.342651 where: bonds (distance) C4'-P energy: -81.826 bonds (distance) P-C4' energy: -68.480 flat angles C4'-P-C4' energy: -98.097 flat angles P-C4'-P energy: -66.180 tors. eta vs tors. theta energy: -125.759 Dist. restrs. and SS energy: 44.848 (S_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: 434 Temperature: 1.150000 Total energy: -1288.974058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.974058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.098796 (E_RNA) where: Base-Base interactions energy: -908.491 where: short stacking energy: -375.735 Base-Backbone interact. energy: 4.297 local terms energy: -435.904734 where: bonds (distance) C4'-P energy: -87.585 bonds (distance) P-C4' energy: -82.012 flat angles C4'-P-C4' energy: -97.400 flat angles P-C4'-P energy: -48.379 tors. eta vs tors. theta energy: -120.528 Dist. restrs. and SS energy: 51.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1268.492902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.492902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.923862 (E_RNA) where: Base-Base interactions energy: -915.350 where: short stacking energy: -388.036 Base-Backbone interact. energy: -3.759 local terms energy: -399.814953 where: bonds (distance) C4'-P energy: -66.713 bonds (distance) P-C4' energy: -82.922 flat angles C4'-P-C4' energy: -85.638 flat angles P-C4'-P energy: -48.927 tors. eta vs tors. theta energy: -115.615 Dist. restrs. and SS energy: 50.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1254.007163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.007163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.068839 (E_RNA) where: Base-Base interactions energy: -880.323 where: short stacking energy: -371.325 Base-Backbone interact. energy: 0.553 local terms energy: -419.299430 where: bonds (distance) C4'-P energy: -77.582 bonds (distance) P-C4' energy: -74.361 flat angles C4'-P-C4' energy: -81.034 flat angles P-C4'-P energy: -64.474 tors. eta vs tors. theta energy: -121.849 Dist. restrs. and SS energy: 45.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1137.058781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.058781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.734143 (E_RNA) where: Base-Base interactions energy: -829.144 where: short stacking energy: -340.060 Base-Backbone interact. energy: -0.474 local terms energy: -369.116789 where: bonds (distance) C4'-P energy: -66.136 bonds (distance) P-C4' energy: -72.292 flat angles C4'-P-C4' energy: -69.753 flat angles P-C4'-P energy: -53.756 tors. eta vs tors. theta energy: -107.180 Dist. restrs. and SS energy: 61.675 (S_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: 434 Temperature: 1.350000 Total energy: -1080.059787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.059787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.163631 (E_RNA) where: Base-Base interactions energy: -765.032 where: short stacking energy: -309.192 Base-Backbone interact. energy: 0.194 local terms energy: -358.325983 where: bonds (distance) C4'-P energy: -53.104 bonds (distance) P-C4' energy: -76.277 flat angles C4'-P-C4' energy: -82.152 flat angles P-C4'-P energy: -61.997 tors. eta vs tors. theta energy: -84.795 Dist. restrs. and SS energy: 43.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1576.913270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.913270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.646629 (E_RNA) where: Base-Base interactions energy: -1119.974 where: short stacking energy: -459.413 Base-Backbone interact. energy: -2.107 local terms energy: -500.565580 where: bonds (distance) C4'-P energy: -91.288 bonds (distance) P-C4' energy: -92.070 flat angles C4'-P-C4' energy: -111.271 flat angles P-C4'-P energy: -70.192 tors. eta vs tors. theta energy: -135.744 Dist. restrs. and SS energy: 45.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1456.253807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.253807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.231128 (E_RNA) where: Base-Base interactions energy: -1015.706 where: short stacking energy: -440.896 Base-Backbone interact. energy: 0.177 local terms energy: -484.702947 where: bonds (distance) C4'-P energy: -83.237 bonds (distance) P-C4' energy: -92.396 flat angles C4'-P-C4' energy: -98.283 flat angles P-C4'-P energy: -71.819 tors. eta vs tors. theta energy: -138.969 Dist. restrs. and SS energy: 43.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1441.506527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.506527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.242076 (E_RNA) where: Base-Base interactions energy: -1017.727 where: short stacking energy: -458.370 Base-Backbone interact. energy: 0.363 local terms energy: -469.878337 where: bonds (distance) C4'-P energy: -72.117 bonds (distance) P-C4' energy: -90.268 flat angles C4'-P-C4' energy: -101.324 flat angles P-C4'-P energy: -67.512 tors. eta vs tors. theta energy: -138.658 Dist. restrs. and SS energy: 45.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1374.947262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.947262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.792514 (E_RNA) where: Base-Base interactions energy: -967.434 where: short stacking energy: -402.290 Base-Backbone interact. energy: -1.012 local terms energy: -453.346082 where: bonds (distance) C4'-P energy: -85.938 bonds (distance) P-C4' energy: -86.116 flat angles C4'-P-C4' energy: -96.112 flat angles P-C4'-P energy: -62.160 tors. eta vs tors. theta energy: -123.020 Dist. restrs. and SS energy: 46.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1343.028076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.028076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.786136 (E_RNA) where: Base-Base interactions energy: -927.590 where: short stacking energy: -392.699 Base-Backbone interact. energy: -3.488 local terms energy: -459.708581 where: bonds (distance) C4'-P energy: -90.470 bonds (distance) P-C4' energy: -87.072 flat angles C4'-P-C4' energy: -92.184 flat angles P-C4'-P energy: -66.715 tors. eta vs tors. theta energy: -123.268 Dist. restrs. and SS energy: 47.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1314.914613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.914613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.562021 (E_RNA) where: Base-Base interactions energy: -912.040 where: short stacking energy: -373.339 Base-Backbone interact. energy: -0.022 local terms energy: -445.499722 where: bonds (distance) C4'-P energy: -77.280 bonds (distance) P-C4' energy: -97.586 flat angles C4'-P-C4' energy: -90.500 flat angles P-C4'-P energy: -58.479 tors. eta vs tors. theta energy: -121.654 Dist. restrs. and SS energy: 42.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1271.917178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.917178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.584730 (E_RNA) where: Base-Base interactions energy: -897.510 where: short stacking energy: -389.683 Base-Backbone interact. energy: -2.378 local terms energy: -416.696615 where: bonds (distance) C4'-P energy: -64.635 bonds (distance) P-C4' energy: -82.546 flat angles C4'-P-C4' energy: -91.022 flat angles P-C4'-P energy: -59.119 tors. eta vs tors. theta energy: -119.375 Dist. restrs. and SS energy: 44.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1247.320761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.320761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.988423 (E_RNA) where: Base-Base interactions energy: -885.744 where: short stacking energy: -364.579 Base-Backbone interact. energy: 0.121 local terms energy: -399.365224 where: bonds (distance) C4'-P energy: -78.091 bonds (distance) P-C4' energy: -83.862 flat angles C4'-P-C4' energy: -78.364 flat angles P-C4'-P energy: -53.092 tors. eta vs tors. theta energy: -105.956 Dist. restrs. and SS energy: 37.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1125.886495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.886495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.260419 (E_RNA) where: Base-Base interactions energy: -836.097 where: short stacking energy: -349.498 Base-Backbone interact. energy: 1.445 local terms energy: -341.608361 where: bonds (distance) C4'-P energy: -65.327 bonds (distance) P-C4' energy: -59.729 flat angles C4'-P-C4' energy: -80.859 flat angles P-C4'-P energy: -41.939 tors. eta vs tors. theta energy: -93.754 Dist. restrs. and SS energy: 50.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1125.649215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.649215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.744957 (E_RNA) where: Base-Base interactions energy: -806.759 where: short stacking energy: -327.886 Base-Backbone interact. energy: -0.803 local terms energy: -361.183030 where: bonds (distance) C4'-P energy: -85.789 bonds (distance) P-C4' energy: -67.714 flat angles C4'-P-C4' energy: -72.077 flat angles P-C4'-P energy: -43.354 tors. eta vs tors. theta energy: -92.248 Dist. restrs. and SS energy: 43.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1567.401619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.401619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.205175 (E_RNA) where: Base-Base interactions energy: -1112.518 where: short stacking energy: -476.136 Base-Backbone interact. energy: -1.714 local terms energy: -495.973393 where: bonds (distance) C4'-P energy: -88.182 bonds (distance) P-C4' energy: -85.109 flat angles C4'-P-C4' energy: -104.828 flat angles P-C4'-P energy: -77.215 tors. eta vs tors. theta energy: -140.639 Dist. restrs. and SS energy: 42.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1478.275496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.275496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.440564 (E_RNA) where: Base-Base interactions energy: -1038.833 where: short stacking energy: -459.580 Base-Backbone interact. energy: -1.901 local terms energy: -481.707203 where: bonds (distance) C4'-P energy: -79.311 bonds (distance) P-C4' energy: -83.985 flat angles C4'-P-C4' energy: -107.947 flat angles P-C4'-P energy: -67.234 tors. eta vs tors. theta energy: -143.230 Dist. restrs. and SS energy: 44.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1412.243342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.243342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.662259 (E_RNA) where: Base-Base interactions energy: -986.136 where: short stacking energy: -443.734 Base-Backbone interact. energy: -0.783 local terms energy: -469.743650 where: bonds (distance) C4'-P energy: -98.752 bonds (distance) P-C4' energy: -79.434 flat angles C4'-P-C4' energy: -92.998 flat angles P-C4'-P energy: -66.304 tors. eta vs tors. theta energy: -132.255 Dist. restrs. and SS energy: 44.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1388.676763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.676763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.173479 (E_RNA) where: Base-Base interactions energy: -972.990 where: short stacking energy: -417.887 Base-Backbone interact. energy: -0.024 local terms energy: -462.159879 where: bonds (distance) C4'-P energy: -89.497 bonds (distance) P-C4' energy: -84.936 flat angles C4'-P-C4' energy: -97.149 flat angles P-C4'-P energy: -70.188 tors. eta vs tors. theta energy: -120.389 Dist. restrs. and SS energy: 46.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1354.770561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.770561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.357080 (E_RNA) where: Base-Base interactions energy: -970.576 where: short stacking energy: -409.151 Base-Backbone interact. energy: -2.080 local terms energy: -428.701502 where: bonds (distance) C4'-P energy: -82.754 bonds (distance) P-C4' energy: -83.621 flat angles C4'-P-C4' energy: -85.112 flat angles P-C4'-P energy: -54.538 tors. eta vs tors. theta energy: -122.678 Dist. restrs. and SS energy: 46.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1291.129077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.129077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.242273 (E_RNA) where: Base-Base interactions energy: -922.436 where: short stacking energy: -388.314 Base-Backbone interact. energy: 2.053 local terms energy: -410.858943 where: bonds (distance) C4'-P energy: -82.959 bonds (distance) P-C4' energy: -76.640 flat angles C4'-P-C4' energy: -84.304 flat angles P-C4'-P energy: -47.893 tors. eta vs tors. theta energy: -119.064 Dist. restrs. and SS energy: 40.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1286.801507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.801507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.894541 (E_RNA) where: Base-Base interactions energy: -903.611 where: short stacking energy: -379.087 Base-Backbone interact. energy: 0.933 local terms energy: -433.216861 where: bonds (distance) C4'-P energy: -79.858 bonds (distance) P-C4' energy: -82.998 flat angles C4'-P-C4' energy: -88.146 flat angles P-C4'-P energy: -65.644 tors. eta vs tors. theta energy: -116.570 Dist. restrs. and SS energy: 49.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1235.834793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.834793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.718429 (E_RNA) where: Base-Base interactions energy: -876.142 where: short stacking energy: -367.277 Base-Backbone interact. energy: -1.772 local terms energy: -396.803805 where: bonds (distance) C4'-P energy: -70.711 bonds (distance) P-C4' energy: -59.288 flat angles C4'-P-C4' energy: -92.379 flat angles P-C4'-P energy: -60.137 tors. eta vs tors. theta energy: -114.289 Dist. restrs. and SS energy: 38.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1174.621330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.621330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.802572 (E_RNA) where: Base-Base interactions energy: -819.747 where: short stacking energy: -333.176 Base-Backbone interact. energy: 0.937 local terms energy: -395.992182 where: bonds (distance) C4'-P energy: -64.866 bonds (distance) P-C4' energy: -76.902 flat angles C4'-P-C4' energy: -86.885 flat angles P-C4'-P energy: -55.689 tors. eta vs tors. theta energy: -111.650 Dist. restrs. and SS energy: 40.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1063.686279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.686279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.626887 (E_RNA) where: Base-Base interactions energy: -760.475 where: short stacking energy: -311.575 Base-Backbone interact. energy: -2.062 local terms energy: -352.089867 where: bonds (distance) C4'-P energy: -64.655 bonds (distance) P-C4' energy: -77.709 flat angles C4'-P-C4' energy: -81.026 flat angles P-C4'-P energy: -45.385 tors. eta vs tors. theta energy: -83.314 Dist. restrs. and SS energy: 50.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1574.717606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.717606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.287755 (E_RNA) where: Base-Base interactions energy: -1106.580 where: short stacking energy: -477.217 Base-Backbone interact. energy: -4.684 local terms energy: -508.024267 where: bonds (distance) C4'-P energy: -95.055 bonds (distance) P-C4' energy: -93.167 flat angles C4'-P-C4' energy: -104.261 flat angles P-C4'-P energy: -68.669 tors. eta vs tors. theta energy: -146.873 Dist. restrs. and SS energy: 44.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1496.298305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.298305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.682949 (E_RNA) where: Base-Base interactions energy: -1031.179 where: short stacking energy: -449.998 Base-Backbone interact. energy: -1.317 local terms energy: -506.186860 where: bonds (distance) C4'-P energy: -85.915 bonds (distance) P-C4' energy: -92.615 flat angles C4'-P-C4' energy: -109.606 flat angles P-C4'-P energy: -75.081 tors. eta vs tors. theta energy: -142.969 Dist. restrs. and SS energy: 42.385 (S_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: 437 Temperature: 1.000000 Total energy: -1431.428255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.428255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.675752 (E_RNA) where: Base-Base interactions energy: -999.330 where: short stacking energy: -420.775 Base-Backbone interact. energy: -1.231 local terms energy: -476.115228 where: bonds (distance) C4'-P energy: -90.496 bonds (distance) P-C4' energy: -88.488 flat angles C4'-P-C4' energy: -103.577 flat angles P-C4'-P energy: -64.651 tors. eta vs tors. theta energy: -128.904 Dist. restrs. and SS energy: 45.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1403.282281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.282281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.119974 (E_RNA) where: Base-Base interactions energy: -994.741 where: short stacking energy: -422.048 Base-Backbone interact. energy: -2.102 local terms energy: -449.276813 where: bonds (distance) C4'-P energy: -63.367 bonds (distance) P-C4' energy: -83.774 flat angles C4'-P-C4' energy: -97.925 flat angles P-C4'-P energy: -79.485 tors. eta vs tors. theta energy: -124.726 Dist. restrs. and SS energy: 42.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1352.876766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.876766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.061776 (E_RNA) where: Base-Base interactions energy: -960.182 where: short stacking energy: -393.420 Base-Backbone interact. energy: -0.743 local terms energy: -446.137183 where: bonds (distance) C4'-P energy: -93.055 bonds (distance) P-C4' energy: -97.351 flat angles C4'-P-C4' energy: -90.963 flat angles P-C4'-P energy: -49.351 tors. eta vs tors. theta energy: -115.417 Dist. restrs. and SS energy: 54.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1309.298622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.298622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.581349 (E_RNA) where: Base-Base interactions energy: -924.928 where: short stacking energy: -384.428 Base-Backbone interact. energy: -1.922 local terms energy: -422.731318 where: bonds (distance) C4'-P energy: -64.827 bonds (distance) P-C4' energy: -77.799 flat angles C4'-P-C4' energy: -94.701 flat angles P-C4'-P energy: -61.018 tors. eta vs tors. theta energy: -124.386 Dist. restrs. and SS energy: 40.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1275.102270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.102270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.350643 (E_RNA) where: Base-Base interactions energy: -895.210 where: short stacking energy: -360.733 Base-Backbone interact. energy: -1.190 local terms energy: -426.950055 where: bonds (distance) C4'-P energy: -91.035 bonds (distance) P-C4' energy: -70.536 flat angles C4'-P-C4' energy: -88.576 flat angles P-C4'-P energy: -60.973 tors. eta vs tors. theta energy: -115.830 Dist. restrs. and SS energy: 48.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1224.815083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.815083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.849255 (E_RNA) where: Base-Base interactions energy: -873.106 where: short stacking energy: -348.006 Base-Backbone interact. energy: -0.572 local terms energy: -395.171280 where: bonds (distance) C4'-P energy: -78.734 bonds (distance) P-C4' energy: -79.536 flat angles C4'-P-C4' energy: -83.893 flat angles P-C4'-P energy: -47.424 tors. eta vs tors. theta energy: -105.584 Dist. restrs. and SS energy: 44.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1155.233090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.233090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.052139 (E_RNA) where: Base-Base interactions energy: -818.146 where: short stacking energy: -343.503 Base-Backbone interact. energy: 1.033 local terms energy: -388.938867 where: bonds (distance) C4'-P energy: -75.740 bonds (distance) P-C4' energy: -75.052 flat angles C4'-P-C4' energy: -82.381 flat angles P-C4'-P energy: -54.838 tors. eta vs tors. theta energy: -100.928 Dist. restrs. and SS energy: 50.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1045.203725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.203725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.688832 (E_RNA) where: Base-Base interactions energy: -726.133 where: short stacking energy: -303.512 Base-Backbone interact. energy: -0.367 local terms energy: -363.189581 where: bonds (distance) C4'-P energy: -67.838 bonds (distance) P-C4' energy: -79.442 flat angles C4'-P-C4' energy: -81.736 flat angles P-C4'-P energy: -45.027 tors. eta vs tors. theta energy: -89.147 Dist. restrs. and SS energy: 44.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1567.189540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.189540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.060088 (E_RNA) where: Base-Base interactions energy: -1093.693 where: short stacking energy: -477.220 Base-Backbone interact. energy: -1.197 local terms energy: -515.169948 where: bonds (distance) C4'-P energy: -96.103 bonds (distance) P-C4' energy: -97.061 flat angles C4'-P-C4' energy: -107.441 flat angles P-C4'-P energy: -72.730 tors. eta vs tors. theta energy: -141.834 Dist. restrs. and SS energy: 42.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1479.109821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.109821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.182930 (E_RNA) where: Base-Base interactions energy: -1028.340 where: short stacking energy: -465.629 Base-Backbone interact. energy: 0.152 local terms energy: -493.995226 where: bonds (distance) C4'-P energy: -85.970 bonds (distance) P-C4' energy: -90.180 flat angles C4'-P-C4' energy: -101.162 flat angles P-C4'-P energy: -69.546 tors. eta vs tors. theta energy: -147.138 Dist. restrs. and SS energy: 43.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1425.771214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.771214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.833891 (E_RNA) where: Base-Base interactions energy: -1007.506 where: short stacking energy: -425.863 Base-Backbone interact. energy: -1.162 local terms energy: -461.166053 where: bonds (distance) C4'-P energy: -82.066 bonds (distance) P-C4' energy: -88.473 flat angles C4'-P-C4' energy: -97.762 flat angles P-C4'-P energy: -54.566 tors. eta vs tors. theta energy: -138.300 Dist. restrs. and SS energy: 44.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1398.364384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.364384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.261219 (E_RNA) where: Base-Base interactions energy: -1001.427 where: short stacking energy: -426.716 Base-Backbone interact. energy: -0.001 local terms energy: -437.833511 where: bonds (distance) C4'-P energy: -77.798 bonds (distance) P-C4' energy: -77.272 flat angles C4'-P-C4' energy: -96.231 flat angles P-C4'-P energy: -57.355 tors. eta vs tors. theta energy: -129.178 Dist. restrs. and SS energy: 40.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1355.948894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.948894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.095787 (E_RNA) where: Base-Base interactions energy: -947.888 where: short stacking energy: -395.561 Base-Backbone interact. energy: -0.727 local terms energy: -447.480580 where: bonds (distance) C4'-P energy: -86.032 bonds (distance) P-C4' energy: -79.971 flat angles C4'-P-C4' energy: -100.447 flat angles P-C4'-P energy: -61.501 tors. eta vs tors. theta energy: -119.529 Dist. restrs. and SS energy: 40.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1316.441150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.441150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.128846 (E_RNA) where: Base-Base interactions energy: -920.734 where: short stacking energy: -405.612 Base-Backbone interact. energy: -0.932 local terms energy: -438.463079 where: bonds (distance) C4'-P energy: -76.217 bonds (distance) P-C4' energy: -85.217 flat angles C4'-P-C4' energy: -91.779 flat angles P-C4'-P energy: -55.173 tors. eta vs tors. theta energy: -130.077 Dist. restrs. and SS energy: 43.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1256.974748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.974748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.889987 (E_RNA) where: Base-Base interactions energy: -881.808 where: short stacking energy: -361.029 Base-Backbone interact. energy: -0.890 local terms energy: -426.191763 where: bonds (distance) C4'-P energy: -77.001 bonds (distance) P-C4' energy: -79.534 flat angles C4'-P-C4' energy: -84.151 flat angles P-C4'-P energy: -63.023 tors. eta vs tors. theta energy: -122.483 Dist. restrs. and SS energy: 51.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1229.078343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.078343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.580008 (E_RNA) where: Base-Base interactions energy: -869.888 where: short stacking energy: -361.637 Base-Backbone interact. energy: -1.031 local terms energy: -410.661203 where: bonds (distance) C4'-P energy: -74.764 bonds (distance) P-C4' energy: -89.980 flat angles C4'-P-C4' energy: -82.138 flat angles P-C4'-P energy: -48.891 tors. eta vs tors. theta energy: -114.888 Dist. restrs. and SS energy: 52.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1180.489481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.489481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.398582 (E_RNA) where: Base-Base interactions energy: -842.989 where: short stacking energy: -359.882 Base-Backbone interact. energy: -0.605 local terms energy: -384.803938 where: bonds (distance) C4'-P energy: -54.864 bonds (distance) P-C4' energy: -86.083 flat angles C4'-P-C4' energy: -81.824 flat angles P-C4'-P energy: -60.235 tors. eta vs tors. theta energy: -101.798 Dist. restrs. and SS energy: 47.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1059.418511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.418511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.533837 (E_RNA) where: Base-Base interactions energy: -757.292 where: short stacking energy: -303.717 Base-Backbone interact. energy: -2.580 local terms energy: -340.662405 where: bonds (distance) C4'-P energy: -66.586 bonds (distance) P-C4' energy: -71.430 flat angles C4'-P-C4' energy: -71.526 flat angles P-C4'-P energy: -48.575 tors. eta vs tors. theta energy: -82.546 Dist. restrs. and SS energy: 41.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1581.665935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.665935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.374785 (E_RNA) where: Base-Base interactions energy: -1119.135 where: short stacking energy: -474.671 Base-Backbone interact. energy: -1.813 local terms energy: -503.426739 where: bonds (distance) C4'-P energy: -78.059 bonds (distance) P-C4' energy: -97.896 flat angles C4'-P-C4' energy: -107.315 flat angles P-C4'-P energy: -80.068 tors. eta vs tors. theta energy: -140.089 Dist. restrs. and SS energy: 42.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1453.395513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.395513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.166666 (E_RNA) where: Base-Base interactions energy: -1002.755 where: short stacking energy: -427.707 Base-Backbone interact. energy: -1.676 local terms energy: -495.734837 where: bonds (distance) C4'-P energy: -93.678 bonds (distance) P-C4' energy: -95.771 flat angles C4'-P-C4' energy: -100.083 flat angles P-C4'-P energy: -69.633 tors. eta vs tors. theta energy: -136.569 Dist. restrs. and SS energy: 46.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1433.693794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.693794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.376198 (E_RNA) where: Base-Base interactions energy: -990.255 where: short stacking energy: -441.383 Base-Backbone interact. energy: -1.248 local terms energy: -483.873707 where: bonds (distance) C4'-P energy: -88.239 bonds (distance) P-C4' energy: -93.882 flat angles C4'-P-C4' energy: -99.053 flat angles P-C4'-P energy: -70.860 tors. eta vs tors. theta energy: -131.839 Dist. restrs. and SS energy: 41.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1379.810796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.810796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.118124 (E_RNA) where: Base-Base interactions energy: -979.040 where: short stacking energy: -407.974 Base-Backbone interact. energy: -1.887 local terms energy: -443.190498 where: bonds (distance) C4'-P energy: -82.175 bonds (distance) P-C4' energy: -76.902 flat angles C4'-P-C4' energy: -94.051 flat angles P-C4'-P energy: -71.379 tors. eta vs tors. theta energy: -118.684 Dist. restrs. and SS energy: 44.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1364.232947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.232947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.611767 (E_RNA) where: Base-Base interactions energy: -961.966 where: short stacking energy: -398.212 Base-Backbone interact. energy: -1.022 local terms energy: -443.622956 where: bonds (distance) C4'-P energy: -70.099 bonds (distance) P-C4' energy: -92.693 flat angles C4'-P-C4' energy: -95.483 flat angles P-C4'-P energy: -56.625 tors. eta vs tors. theta energy: -128.723 Dist. restrs. and SS energy: 42.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1333.499147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.499147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.890350 (E_RNA) where: Base-Base interactions energy: -958.288 where: short stacking energy: -397.638 Base-Backbone interact. energy: -1.687 local terms energy: -419.915640 where: bonds (distance) C4'-P energy: -70.988 bonds (distance) P-C4' energy: -73.281 flat angles C4'-P-C4' energy: -86.927 flat angles P-C4'-P energy: -64.937 tors. eta vs tors. theta energy: -123.783 Dist. restrs. and SS energy: 46.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1207.810572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.810572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.314487 (E_RNA) where: Base-Base interactions energy: -832.432 where: short stacking energy: -361.928 Base-Backbone interact. energy: -3.291 local terms energy: -414.591632 where: bonds (distance) C4'-P energy: -72.554 bonds (distance) P-C4' energy: -86.117 flat angles C4'-P-C4' energy: -86.313 flat angles P-C4'-P energy: -58.564 tors. eta vs tors. theta energy: -111.044 Dist. restrs. and SS energy: 42.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1213.507590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.507590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.512906 (E_RNA) where: Base-Base interactions energy: -868.710 where: short stacking energy: -359.097 Base-Backbone interact. energy: -3.609 local terms energy: -391.193213 where: bonds (distance) C4'-P energy: -68.644 bonds (distance) P-C4' energy: -77.138 flat angles C4'-P-C4' energy: -84.225 flat angles P-C4'-P energy: -55.580 tors. eta vs tors. theta energy: -105.606 Dist. restrs. and SS energy: 50.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1133.539723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.539723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.923038 (E_RNA) where: Base-Base interactions energy: -808.986 where: short stacking energy: -356.234 Base-Backbone interact. energy: -1.038 local terms energy: -370.899552 where: bonds (distance) C4'-P energy: -63.865 bonds (distance) P-C4' energy: -83.527 flat angles C4'-P-C4' energy: -74.634 flat angles P-C4'-P energy: -49.911 tors. eta vs tors. theta energy: -98.963 Dist. restrs. and SS energy: 47.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1088.644550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.644550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.548524 (E_RNA) where: Base-Base interactions energy: -782.943 where: short stacking energy: -310.639 Base-Backbone interact. energy: -0.371 local terms energy: -359.233989 where: bonds (distance) C4'-P energy: -77.779 bonds (distance) P-C4' energy: -57.582 flat angles C4'-P-C4' energy: -84.674 flat angles P-C4'-P energy: -58.507 tors. eta vs tors. theta energy: -80.691 Dist. restrs. and SS energy: 53.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1567.983819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.983819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.797328 (E_RNA) where: Base-Base interactions energy: -1103.564 where: short stacking energy: -450.341 Base-Backbone interact. energy: -1.795 local terms energy: -508.437928 where: bonds (distance) C4'-P energy: -90.751 bonds (distance) P-C4' energy: -97.346 flat angles C4'-P-C4' energy: -106.249 flat angles P-C4'-P energy: -68.179 tors. eta vs tors. theta energy: -145.914 Dist. restrs. and SS energy: 45.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1477.174006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.174006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.957050 (E_RNA) where: Base-Base interactions energy: -1037.902 where: short stacking energy: -447.453 Base-Backbone interact. energy: -2.467 local terms energy: -478.588106 where: bonds (distance) C4'-P energy: -81.537 bonds (distance) P-C4' energy: -95.859 flat angles C4'-P-C4' energy: -99.424 flat angles P-C4'-P energy: -69.820 tors. eta vs tors. theta energy: -131.949 Dist. restrs. and SS energy: 41.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1426.962757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.962757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.758474 (E_RNA) where: Base-Base interactions energy: -986.981 where: short stacking energy: -434.753 Base-Backbone interact. energy: -2.622 local terms energy: -482.156010 where: bonds (distance) C4'-P energy: -93.043 bonds (distance) P-C4' energy: -87.136 flat angles C4'-P-C4' energy: -103.381 flat angles P-C4'-P energy: -74.153 tors. eta vs tors. theta energy: -124.443 Dist. restrs. and SS energy: 44.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1411.412218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.412218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.134228 (E_RNA) where: Base-Base interactions energy: -988.842 where: short stacking energy: -423.886 Base-Backbone interact. energy: 2.777 local terms energy: -472.069813 where: bonds (distance) C4'-P energy: -78.821 bonds (distance) P-C4' energy: -91.235 flat angles C4'-P-C4' energy: -102.720 flat angles P-C4'-P energy: -63.031 tors. eta vs tors. theta energy: -136.262 Dist. restrs. and SS energy: 46.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1415.532832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.532832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.294240 (E_RNA) where: Base-Base interactions energy: -994.224 where: short stacking energy: -435.669 Base-Backbone interact. energy: -1.068 local terms energy: -464.002042 where: bonds (distance) C4'-P energy: -80.920 bonds (distance) P-C4' energy: -84.020 flat angles C4'-P-C4' energy: -100.347 flat angles P-C4'-P energy: -69.683 tors. eta vs tors. theta energy: -129.033 Dist. restrs. and SS energy: 43.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1331.189553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.189553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.299449 (E_RNA) where: Base-Base interactions energy: -957.817 where: short stacking energy: -409.219 Base-Backbone interact. energy: -2.047 local terms energy: -418.434868 where: bonds (distance) C4'-P energy: -71.994 bonds (distance) P-C4' energy: -77.816 flat angles C4'-P-C4' energy: -96.173 flat angles P-C4'-P energy: -57.701 tors. eta vs tors. theta energy: -114.752 Dist. restrs. and SS energy: 47.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1268.708933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.708933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.789118 (E_RNA) where: Base-Base interactions energy: -903.750 where: short stacking energy: -384.279 Base-Backbone interact. energy: -2.460 local terms energy: -411.579056 where: bonds (distance) C4'-P energy: -80.878 bonds (distance) P-C4' energy: -80.037 flat angles C4'-P-C4' energy: -90.036 flat angles P-C4'-P energy: -56.411 tors. eta vs tors. theta energy: -104.218 Dist. restrs. and SS energy: 49.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1202.596889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.596889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.355479 (E_RNA) where: Base-Base interactions energy: -878.873 where: short stacking energy: -357.958 Base-Backbone interact. energy: 2.339 local terms energy: -369.821900 where: bonds (distance) C4'-P energy: -54.600 bonds (distance) P-C4' energy: -69.806 flat angles C4'-P-C4' energy: -73.462 flat angles P-C4'-P energy: -66.326 tors. eta vs tors. theta energy: -105.628 Dist. restrs. and SS energy: 43.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1111.534238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.534238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.140073 (E_RNA) where: Base-Base interactions energy: -763.952 where: short stacking energy: -313.902 Base-Backbone interact. energy: -3.050 local terms energy: -391.138143 where: bonds (distance) C4'-P energy: -77.640 bonds (distance) P-C4' energy: -82.227 flat angles C4'-P-C4' energy: -85.481 flat angles P-C4'-P energy: -43.394 tors. eta vs tors. theta energy: -102.395 Dist. restrs. and SS energy: 46.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1018.219259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.219259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.665584 (E_RNA) where: Base-Base interactions energy: -746.135 where: short stacking energy: -296.871 Base-Backbone interact. energy: -1.015 local terms energy: -315.515032 where: bonds (distance) C4'-P energy: -63.241 bonds (distance) P-C4' energy: -63.774 flat angles C4'-P-C4' energy: -66.167 flat angles P-C4'-P energy: -41.969 tors. eta vs tors. theta energy: -80.364 Dist. restrs. and SS energy: 44.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1545.816609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.816609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.781197 (E_RNA) where: Base-Base interactions energy: -1089.359 where: short stacking energy: -453.680 Base-Backbone interact. energy: -0.256 local terms energy: -501.166954 where: bonds (distance) C4'-P energy: -84.361 bonds (distance) P-C4' energy: -96.138 flat angles C4'-P-C4' energy: -112.695 flat angles P-C4'-P energy: -68.407 tors. eta vs tors. theta energy: -139.566 Dist. restrs. and SS energy: 44.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1475.781734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.781734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.020793 (E_RNA) where: Base-Base interactions energy: -1007.185 where: short stacking energy: -451.590 Base-Backbone interact. energy: -1.925 local terms energy: -507.911226 where: bonds (distance) C4'-P energy: -92.258 bonds (distance) P-C4' energy: -97.883 flat angles C4'-P-C4' energy: -106.770 flat angles P-C4'-P energy: -69.777 tors. eta vs tors. theta energy: -141.223 Dist. restrs. and SS energy: 41.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1405.963635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.963635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.116907 (E_RNA) where: Base-Base interactions energy: -1001.277 where: short stacking energy: -416.448 Base-Backbone interact. energy: -2.377 local terms energy: -448.462418 where: bonds (distance) C4'-P energy: -81.367 bonds (distance) P-C4' energy: -81.766 flat angles C4'-P-C4' energy: -98.389 flat angles P-C4'-P energy: -61.557 tors. eta vs tors. theta energy: -125.383 Dist. restrs. and SS energy: 46.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1435.534387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.534387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.617773 (E_RNA) where: Base-Base interactions energy: -993.973 where: short stacking energy: -423.945 Base-Backbone interact. energy: -1.083 local terms energy: -481.561231 where: bonds (distance) C4'-P energy: -88.586 bonds (distance) P-C4' energy: -88.960 flat angles C4'-P-C4' energy: -106.809 flat angles P-C4'-P energy: -67.106 tors. eta vs tors. theta energy: -130.100 Dist. restrs. and SS energy: 41.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1367.097587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.097587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.237333 (E_RNA) where: Base-Base interactions energy: -941.961 where: short stacking energy: -385.417 Base-Backbone interact. energy: 1.509 local terms energy: -467.785346 where: bonds (distance) C4'-P energy: -87.220 bonds (distance) P-C4' energy: -81.511 flat angles C4'-P-C4' energy: -99.914 flat angles P-C4'-P energy: -68.403 tors. eta vs tors. theta energy: -130.737 Dist. restrs. and SS energy: 41.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1301.404146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.404146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.540166 (E_RNA) where: Base-Base interactions energy: -899.571 where: short stacking energy: -372.657 Base-Backbone interact. energy: -1.829 local terms energy: -446.140507 where: bonds (distance) C4'-P energy: -77.386 bonds (distance) P-C4' energy: -83.851 flat angles C4'-P-C4' energy: -89.621 flat angles P-C4'-P energy: -69.985 tors. eta vs tors. theta energy: -125.298 Dist. restrs. and SS energy: 46.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1276.864660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.864660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.655467 (E_RNA) where: Base-Base interactions energy: -878.463 where: short stacking energy: -372.900 Base-Backbone interact. energy: -1.314 local terms energy: -450.878801 where: bonds (distance) C4'-P energy: -87.900 bonds (distance) P-C4' energy: -88.344 flat angles C4'-P-C4' energy: -95.172 flat angles P-C4'-P energy: -61.931 tors. eta vs tors. theta energy: -117.532 Dist. restrs. and SS energy: 53.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1248.816955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.816955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.758950 (E_RNA) where: Base-Base interactions energy: -883.363 where: short stacking energy: -377.886 Base-Backbone interact. energy: -0.856 local terms energy: -404.539762 where: bonds (distance) C4'-P energy: -80.342 bonds (distance) P-C4' energy: -83.197 flat angles C4'-P-C4' energy: -82.584 flat angles P-C4'-P energy: -54.423 tors. eta vs tors. theta energy: -103.993 Dist. restrs. and SS energy: 39.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1125.877117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.877117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.457849 (E_RNA) where: Base-Base interactions energy: -804.363 where: short stacking energy: -350.903 Base-Backbone interact. energy: -1.789 local terms energy: -373.305346 where: bonds (distance) C4'-P energy: -57.110 bonds (distance) P-C4' energy: -68.472 flat angles C4'-P-C4' energy: -79.983 flat angles P-C4'-P energy: -58.530 tors. eta vs tors. theta energy: -109.211 Dist. restrs. and SS energy: 53.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -948.522488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.522488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.614987 (E_RNA) where: Base-Base interactions energy: -636.171 where: short stacking energy: -272.132 Base-Backbone interact. energy: -0.899 local terms energy: -352.545525 where: bonds (distance) C4'-P energy: -66.992 bonds (distance) P-C4' energy: -73.122 flat angles C4'-P-C4' energy: -82.504 flat angles P-C4'-P energy: -53.398 tors. eta vs tors. theta energy: -76.530 Dist. restrs. and SS energy: 41.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1538.335181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.335181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.332882 (E_RNA) where: Base-Base interactions energy: -1089.683 where: short stacking energy: -452.792 Base-Backbone interact. energy: 0.086 local terms energy: -495.735828 where: bonds (distance) C4'-P energy: -90.321 bonds (distance) P-C4' energy: -86.177 flat angles C4'-P-C4' energy: -103.995 flat angles P-C4'-P energy: -81.125 tors. eta vs tors. theta energy: -134.118 Dist. restrs. and SS energy: 46.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1488.562444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.562444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.368309 (E_RNA) where: Base-Base interactions energy: -1042.777 where: short stacking energy: -458.637 Base-Backbone interact. energy: 1.738 local terms energy: -498.328893 where: bonds (distance) C4'-P energy: -92.915 bonds (distance) P-C4' energy: -80.336 flat angles C4'-P-C4' energy: -109.743 flat angles P-C4'-P energy: -65.340 tors. eta vs tors. theta energy: -149.995 Dist. restrs. and SS energy: 50.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1414.013893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.013893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.899803 (E_RNA) where: Base-Base interactions energy: -993.553 where: short stacking energy: -427.655 Base-Backbone interact. energy: -0.040 local terms energy: -465.306496 where: bonds (distance) C4'-P energy: -75.973 bonds (distance) P-C4' energy: -79.463 flat angles C4'-P-C4' energy: -110.714 flat angles P-C4'-P energy: -69.803 tors. eta vs tors. theta energy: -129.354 Dist. restrs. and SS energy: 44.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1401.304404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.304404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.970173 (E_RNA) where: Base-Base interactions energy: -958.599 where: short stacking energy: -421.181 Base-Backbone interact. energy: -0.726 local terms energy: -483.644422 where: bonds (distance) C4'-P energy: -89.098 bonds (distance) P-C4' energy: -84.385 flat angles C4'-P-C4' energy: -103.509 flat angles P-C4'-P energy: -80.306 tors. eta vs tors. theta energy: -126.346 Dist. restrs. and SS energy: 41.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1343.529206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.529206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.517504 (E_RNA) where: Base-Base interactions energy: -944.353 where: short stacking energy: -402.755 Base-Backbone interact. energy: 0.456 local terms energy: -440.621101 where: bonds (distance) C4'-P energy: -73.091 bonds (distance) P-C4' energy: -90.004 flat angles C4'-P-C4' energy: -95.998 flat angles P-C4'-P energy: -65.744 tors. eta vs tors. theta energy: -115.783 Dist. restrs. and SS energy: 40.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1312.339074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.339074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.225929 (E_RNA) where: Base-Base interactions energy: -924.811 where: short stacking energy: -393.582 Base-Backbone interact. energy: -1.132 local terms energy: -428.283158 where: bonds (distance) C4'-P energy: -83.632 bonds (distance) P-C4' energy: -80.630 flat angles C4'-P-C4' energy: -88.866 flat angles P-C4'-P energy: -52.978 tors. eta vs tors. theta energy: -122.178 Dist. restrs. and SS energy: 41.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1295.744922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.744922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.184768 (E_RNA) where: Base-Base interactions energy: -895.355 where: short stacking energy: -387.597 Base-Backbone interact. energy: -1.374 local terms energy: -443.455986 where: bonds (distance) C4'-P energy: -78.096 bonds (distance) P-C4' energy: -87.423 flat angles C4'-P-C4' energy: -90.333 flat angles P-C4'-P energy: -70.748 tors. eta vs tors. theta energy: -116.855 Dist. restrs. and SS energy: 44.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1225.047767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.047767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.626705 (E_RNA) where: Base-Base interactions energy: -875.690 where: short stacking energy: -381.667 Base-Backbone interact. energy: 2.261 local terms energy: -396.197573 where: bonds (distance) C4'-P energy: -65.120 bonds (distance) P-C4' energy: -81.347 flat angles C4'-P-C4' energy: -78.450 flat angles P-C4'-P energy: -65.041 tors. eta vs tors. theta energy: -106.240 Dist. restrs. and SS energy: 44.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1140.437171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.437171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.307484 (E_RNA) where: Base-Base interactions energy: -794.550 where: short stacking energy: -328.300 Base-Backbone interact. energy: 1.829 local terms energy: -390.586324 where: bonds (distance) C4'-P energy: -81.130 bonds (distance) P-C4' energy: -83.538 flat angles C4'-P-C4' energy: -80.757 flat angles P-C4'-P energy: -56.746 tors. eta vs tors. theta energy: -88.415 Dist. restrs. and SS energy: 42.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -898.281971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.281971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.663054 (E_RNA) where: Base-Base interactions energy: -637.636 where: short stacking energy: -249.074 Base-Backbone interact. energy: 1.500 local terms energy: -336.526629 where: bonds (distance) C4'-P energy: -82.697 bonds (distance) P-C4' energy: -69.442 flat angles C4'-P-C4' energy: -87.067 flat angles P-C4'-P energy: -47.557 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 74.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1559.403500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.403500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.019906 (E_RNA) where: Base-Base interactions energy: -1095.616 where: short stacking energy: -458.415 Base-Backbone interact. energy: -2.909 local terms energy: -507.494290 where: bonds (distance) C4'-P energy: -89.631 bonds (distance) P-C4' energy: -99.187 flat angles C4'-P-C4' energy: -103.917 flat angles P-C4'-P energy: -78.853 tors. eta vs tors. theta energy: -135.907 Dist. restrs. and SS energy: 46.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1443.886130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.886130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.013565 (E_RNA) where: Base-Base interactions energy: -1011.162 where: short stacking energy: -417.054 Base-Backbone interact. energy: -0.901 local terms energy: -475.951186 where: bonds (distance) C4'-P energy: -77.017 bonds (distance) P-C4' energy: -96.147 flat angles C4'-P-C4' energy: -100.560 flat angles P-C4'-P energy: -73.345 tors. eta vs tors. theta energy: -128.882 Dist. restrs. and SS energy: 44.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1428.921431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.921431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.674732 (E_RNA) where: Base-Base interactions energy: -1000.068 where: short stacking energy: -437.903 Base-Backbone interact. energy: 2.434 local terms energy: -481.040898 where: bonds (distance) C4'-P energy: -94.658 bonds (distance) P-C4' energy: -80.331 flat angles C4'-P-C4' energy: -111.126 flat angles P-C4'-P energy: -64.951 tors. eta vs tors. theta energy: -129.976 Dist. restrs. and SS energy: 49.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1414.977963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.977963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.113236 (E_RNA) where: Base-Base interactions energy: -1009.770 where: short stacking energy: -429.748 Base-Backbone interact. energy: 0.018 local terms energy: -445.360930 where: bonds (distance) C4'-P energy: -83.744 bonds (distance) P-C4' energy: -80.345 flat angles C4'-P-C4' energy: -95.296 flat angles P-C4'-P energy: -64.388 tors. eta vs tors. theta energy: -121.588 Dist. restrs. and SS energy: 40.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1342.918092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.918092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.294101 (E_RNA) where: Base-Base interactions energy: -940.583 where: short stacking energy: -400.218 Base-Backbone interact. energy: 0.121 local terms energy: -444.831617 where: bonds (distance) C4'-P energy: -82.353 bonds (distance) P-C4' energy: -91.748 flat angles C4'-P-C4' energy: -94.945 flat angles P-C4'-P energy: -58.660 tors. eta vs tors. theta energy: -117.125 Dist. restrs. and SS energy: 42.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1313.046941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.046941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.653822 (E_RNA) where: Base-Base interactions energy: -950.649 where: short stacking energy: -395.804 Base-Backbone interact. energy: -1.349 local terms energy: -407.655855 where: bonds (distance) C4'-P energy: -76.202 bonds (distance) P-C4' energy: -73.298 flat angles C4'-P-C4' energy: -80.054 flat angles P-C4'-P energy: -61.462 tors. eta vs tors. theta energy: -116.640 Dist. restrs. and SS energy: 46.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1306.988049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.988049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.035738 (E_RNA) where: Base-Base interactions energy: -920.924 where: short stacking energy: -386.978 Base-Backbone interact. energy: -1.204 local terms energy: -427.906987 where: bonds (distance) C4'-P energy: -68.788 bonds (distance) P-C4' energy: -88.450 flat angles C4'-P-C4' energy: -91.098 flat angles P-C4'-P energy: -62.473 tors. eta vs tors. theta energy: -117.098 Dist. restrs. and SS energy: 43.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1208.296375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.296375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.197558 (E_RNA) where: Base-Base interactions energy: -852.886 where: short stacking energy: -355.341 Base-Backbone interact. energy: 0.042 local terms energy: -397.353739 where: bonds (distance) C4'-P energy: -80.788 bonds (distance) P-C4' energy: -61.073 flat angles C4'-P-C4' energy: -91.354 flat angles P-C4'-P energy: -57.977 tors. eta vs tors. theta energy: -106.162 Dist. restrs. and SS energy: 41.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1090.216157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.216157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.063987 (E_RNA) where: Base-Base interactions energy: -807.332 where: short stacking energy: -323.555 Base-Backbone interact. energy: -0.253 local terms energy: -336.478975 where: bonds (distance) C4'-P energy: -55.328 bonds (distance) P-C4' energy: -71.214 flat angles C4'-P-C4' energy: -73.009 flat angles P-C4'-P energy: -49.663 tors. eta vs tors. theta energy: -87.265 Dist. restrs. and SS energy: 53.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -987.073375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.073375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.161157 (E_RNA) where: Base-Base interactions energy: -695.189 where: short stacking energy: -281.510 Base-Backbone interact. energy: 1.263 local terms energy: -342.235626 where: bonds (distance) C4'-P energy: -66.855 bonds (distance) P-C4' energy: -78.498 flat angles C4'-P-C4' energy: -71.314 flat angles P-C4'-P energy: -48.859 tors. eta vs tors. theta energy: -76.709 Dist. restrs. and SS energy: 49.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1559.090491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.090491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.913847 (E_RNA) where: Base-Base interactions energy: -1099.640 where: short stacking energy: -464.418 Base-Backbone interact. energy: -2.190 local terms energy: -500.083852 where: bonds (distance) C4'-P energy: -92.744 bonds (distance) P-C4' energy: -82.804 flat angles C4'-P-C4' energy: -106.497 flat angles P-C4'-P energy: -76.439 tors. eta vs tors. theta energy: -141.599 Dist. restrs. and SS energy: 42.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1478.696027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.696027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.944507 (E_RNA) where: Base-Base interactions energy: -1045.205 where: short stacking energy: -441.523 Base-Backbone interact. energy: -4.574 local terms energy: -473.166458 where: bonds (distance) C4'-P energy: -87.442 bonds (distance) P-C4' energy: -81.354 flat angles C4'-P-C4' energy: -99.627 flat angles P-C4'-P energy: -73.500 tors. eta vs tors. theta energy: -131.243 Dist. restrs. and SS energy: 44.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1410.363190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.363190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.799707 (E_RNA) where: Base-Base interactions energy: -988.072 where: short stacking energy: -416.053 Base-Backbone interact. energy: -1.747 local terms energy: -474.980722 where: bonds (distance) C4'-P energy: -90.012 bonds (distance) P-C4' energy: -92.799 flat angles C4'-P-C4' energy: -98.859 flat angles P-C4'-P energy: -61.861 tors. eta vs tors. theta energy: -131.450 Dist. restrs. and SS energy: 54.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1375.682019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.682019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.620176 (E_RNA) where: Base-Base interactions energy: -959.814 where: short stacking energy: -401.509 Base-Backbone interact. energy: 0.279 local terms energy: -458.085331 where: bonds (distance) C4'-P energy: -80.837 bonds (distance) P-C4' energy: -90.038 flat angles C4'-P-C4' energy: -101.531 flat angles P-C4'-P energy: -68.128 tors. eta vs tors. theta energy: -117.551 Dist. restrs. and SS energy: 41.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1361.726128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.726128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.567672 (E_RNA) where: Base-Base interactions energy: -956.894 where: short stacking energy: -390.613 Base-Backbone interact. energy: 0.515 local terms energy: -453.188938 where: bonds (distance) C4'-P energy: -83.847 bonds (distance) P-C4' energy: -83.940 flat angles C4'-P-C4' energy: -98.193 flat angles P-C4'-P energy: -65.405 tors. eta vs tors. theta energy: -121.804 Dist. restrs. and SS energy: 47.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1259.945090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.945090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.082561 (E_RNA) where: Base-Base interactions energy: -870.960 where: short stacking energy: -361.823 Base-Backbone interact. energy: -0.789 local terms energy: -435.334288 where: bonds (distance) C4'-P energy: -78.699 bonds (distance) P-C4' energy: -84.121 flat angles C4'-P-C4' energy: -97.716 flat angles P-C4'-P energy: -65.223 tors. eta vs tors. theta energy: -109.576 Dist. restrs. and SS energy: 47.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1239.595974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.595974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.606043 (E_RNA) where: Base-Base interactions energy: -891.702 where: short stacking energy: -366.497 Base-Backbone interact. energy: -1.640 local terms energy: -394.264190 where: bonds (distance) C4'-P energy: -65.754 bonds (distance) P-C4' energy: -80.976 flat angles C4'-P-C4' energy: -87.986 flat angles P-C4'-P energy: -51.687 tors. eta vs tors. theta energy: -107.861 Dist. restrs. and SS energy: 48.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1270.180253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.180253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.423356 (E_RNA) where: Base-Base interactions energy: -899.339 where: short stacking energy: -389.182 Base-Backbone interact. energy: -1.217 local terms energy: -411.867165 where: bonds (distance) C4'-P energy: -69.394 bonds (distance) P-C4' energy: -77.417 flat angles C4'-P-C4' energy: -86.022 flat angles P-C4'-P energy: -54.823 tors. eta vs tors. theta energy: -124.212 Dist. restrs. and SS energy: 42.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1100.488617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.488617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.642709 (E_RNA) where: Base-Base interactions energy: -797.647 where: short stacking energy: -336.055 Base-Backbone interact. energy: -0.809 local terms energy: -345.186860 where: bonds (distance) C4'-P energy: -70.174 bonds (distance) P-C4' energy: -62.011 flat angles C4'-P-C4' energy: -83.760 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -99.153 Dist. restrs. and SS energy: 43.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -978.398464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.398464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.078458 (E_RNA) where: Base-Base interactions energy: -697.667 where: short stacking energy: -274.526 Base-Backbone interact. energy: 0.618 local terms energy: -331.029721 where: bonds (distance) C4'-P energy: -57.752 bonds (distance) P-C4' energy: -63.428 flat angles C4'-P-C4' energy: -88.253 flat angles P-C4'-P energy: -45.877 tors. eta vs tors. theta energy: -75.719 Dist. restrs. and SS energy: 49.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1554.962426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.962426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.604152 (E_RNA) where: Base-Base interactions energy: -1098.765 where: short stacking energy: -464.525 Base-Backbone interact. energy: 0.287 local terms energy: -500.126437 where: bonds (distance) C4'-P energy: -90.521 bonds (distance) P-C4' energy: -83.118 flat angles C4'-P-C4' energy: -110.813 flat angles P-C4'-P energy: -67.824 tors. eta vs tors. theta energy: -147.849 Dist. restrs. and SS energy: 43.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1442.184472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.184472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.784134 (E_RNA) where: Base-Base interactions energy: -1017.973 where: short stacking energy: -416.884 Base-Backbone interact. energy: -2.705 local terms energy: -464.105875 where: bonds (distance) C4'-P energy: -89.598 bonds (distance) P-C4' energy: -83.276 flat angles C4'-P-C4' energy: -99.790 flat angles P-C4'-P energy: -58.670 tors. eta vs tors. theta energy: -132.773 Dist. restrs. and SS energy: 42.600 (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: 445 Temperature: 1.000000 Total energy: -1423.804314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.804314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.895317 (E_RNA) where: Base-Base interactions energy: -994.634 where: short stacking energy: -436.329 Base-Backbone interact. energy: -0.674 local terms energy: -475.587434 where: bonds (distance) C4'-P energy: -85.967 bonds (distance) P-C4' energy: -84.384 flat angles C4'-P-C4' energy: -96.754 flat angles P-C4'-P energy: -69.095 tors. eta vs tors. theta energy: -139.388 Dist. restrs. and SS energy: 47.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1367.925077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.925077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.189439 (E_RNA) where: Base-Base interactions energy: -960.016 where: short stacking energy: -405.251 Base-Backbone interact. energy: -2.616 local terms energy: -451.557246 where: bonds (distance) C4'-P energy: -80.700 bonds (distance) P-C4' energy: -77.895 flat angles C4'-P-C4' energy: -95.327 flat angles P-C4'-P energy: -69.437 tors. eta vs tors. theta energy: -128.198 Dist. restrs. and SS energy: 46.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1361.635485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.635485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.674961 (E_RNA) where: Base-Base interactions energy: -944.749 where: short stacking energy: -388.082 Base-Backbone interact. energy: -2.444 local terms energy: -458.481888 where: bonds (distance) C4'-P energy: -96.895 bonds (distance) P-C4' energy: -87.681 flat angles C4'-P-C4' energy: -91.340 flat angles P-C4'-P energy: -59.126 tors. eta vs tors. theta energy: -123.439 Dist. restrs. and SS energy: 44.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1307.144665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.144665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.036283 (E_RNA) where: Base-Base interactions energy: -921.229 where: short stacking energy: -385.470 Base-Backbone interact. energy: -0.205 local terms energy: -428.602408 where: bonds (distance) C4'-P energy: -81.371 bonds (distance) P-C4' energy: -74.602 flat angles C4'-P-C4' energy: -91.643 flat angles P-C4'-P energy: -66.613 tors. eta vs tors. theta energy: -114.373 Dist. restrs. and SS energy: 42.892 (S_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: 445 Temperature: 1.200000 Total energy: -1263.344264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.344264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.200586 (E_RNA) where: Base-Base interactions energy: -871.109 where: short stacking energy: -357.668 Base-Backbone interact. energy: 1.891 local terms energy: -438.982522 where: bonds (distance) C4'-P energy: -84.020 bonds (distance) P-C4' energy: -85.687 flat angles C4'-P-C4' energy: -83.148 flat angles P-C4'-P energy: -67.915 tors. eta vs tors. theta energy: -118.213 Dist. restrs. and SS energy: 44.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1220.061168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.061168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.702409 (E_RNA) where: Base-Base interactions energy: -883.641 where: short stacking energy: -359.679 Base-Backbone interact. energy: 2.339 local terms energy: -390.400379 where: bonds (distance) C4'-P energy: -70.388 bonds (distance) P-C4' energy: -72.163 flat angles C4'-P-C4' energy: -91.537 flat angles P-C4'-P energy: -57.248 tors. eta vs tors. theta energy: -99.065 Dist. restrs. and SS energy: 51.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1172.888957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.888957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.971002 (E_RNA) where: Base-Base interactions energy: -876.621 where: short stacking energy: -356.142 Base-Backbone interact. energy: -0.475 local terms energy: -344.874763 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -53.208 flat angles C4'-P-C4' energy: -87.766 flat angles P-C4'-P energy: -56.291 tors. eta vs tors. theta energy: -102.642 Dist. restrs. and SS energy: 49.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -988.127094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.127094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.454367 (E_RNA) where: Base-Base interactions energy: -702.156 where: short stacking energy: -286.169 Base-Backbone interact. energy: -0.608 local terms energy: -333.691256 where: bonds (distance) C4'-P energy: -72.473 bonds (distance) P-C4' energy: -70.193 flat angles C4'-P-C4' energy: -75.528 flat angles P-C4'-P energy: -43.785 tors. eta vs tors. theta energy: -71.713 Dist. restrs. and SS energy: 48.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1552.811540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.811540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.272504 (E_RNA) where: Base-Base interactions energy: -1101.600 where: short stacking energy: -459.689 Base-Backbone interact. energy: -1.310 local terms energy: -492.363035 where: bonds (distance) C4'-P energy: -88.141 bonds (distance) P-C4' energy: -89.025 flat angles C4'-P-C4' energy: -102.376 flat angles P-C4'-P energy: -69.853 tors. eta vs tors. theta energy: -142.968 Dist. restrs. and SS energy: 42.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1457.649645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.649645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.657749 (E_RNA) where: Base-Base interactions energy: -1019.471 where: short stacking energy: -450.809 Base-Backbone interact. energy: -2.226 local terms energy: -481.959871 where: bonds (distance) C4'-P energy: -83.394 bonds (distance) P-C4' energy: -82.043 flat angles C4'-P-C4' energy: -110.538 flat angles P-C4'-P energy: -75.349 tors. eta vs tors. theta energy: -130.636 Dist. restrs. and SS energy: 46.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1407.972327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.972327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.416630 (E_RNA) where: Base-Base interactions energy: -999.054 where: short stacking energy: -417.525 Base-Backbone interact. energy: -0.441 local terms energy: -460.922232 where: bonds (distance) C4'-P energy: -78.861 bonds (distance) P-C4' energy: -85.550 flat angles C4'-P-C4' energy: -98.515 flat angles P-C4'-P energy: -66.808 tors. eta vs tors. theta energy: -131.189 Dist. restrs. and SS energy: 52.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1370.144081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.144081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.898180 (E_RNA) where: Base-Base interactions energy: -975.029 where: short stacking energy: -414.041 Base-Backbone interact. energy: 0.836 local terms energy: -441.705646 where: bonds (distance) C4'-P energy: -63.962 bonds (distance) P-C4' energy: -78.747 flat angles C4'-P-C4' energy: -102.287 flat angles P-C4'-P energy: -65.773 tors. eta vs tors. theta energy: -130.936 Dist. restrs. and SS energy: 45.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1358.721990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.721990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.998004 (E_RNA) where: Base-Base interactions energy: -980.209 where: short stacking energy: -390.698 Base-Backbone interact. energy: 1.253 local terms energy: -422.042019 where: bonds (distance) C4'-P energy: -87.355 bonds (distance) P-C4' energy: -84.339 flat angles C4'-P-C4' energy: -83.640 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -104.558 Dist. restrs. and SS energy: 42.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1285.804464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.804464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.705583 (E_RNA) where: Base-Base interactions energy: -917.451 where: short stacking energy: -387.488 Base-Backbone interact. energy: 0.085 local terms energy: -414.339877 where: bonds (distance) C4'-P energy: -68.275 bonds (distance) P-C4' energy: -76.003 flat angles C4'-P-C4' energy: -98.575 flat angles P-C4'-P energy: -60.522 tors. eta vs tors. theta energy: -110.964 Dist. restrs. and SS energy: 45.901 (S_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: 446 Temperature: 1.200000 Total energy: -1253.435545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.435545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.197994 (E_RNA) where: Base-Base interactions energy: -892.348 where: short stacking energy: -382.185 Base-Backbone interact. energy: -1.997 local terms energy: -403.853259 where: bonds (distance) C4'-P energy: -63.727 bonds (distance) P-C4' energy: -81.199 flat angles C4'-P-C4' energy: -87.038 flat angles P-C4'-P energy: -63.894 tors. eta vs tors. theta energy: -107.995 Dist. restrs. and SS energy: 44.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1218.266763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.266763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.984197 (E_RNA) where: Base-Base interactions energy: -891.256 where: short stacking energy: -359.733 Base-Backbone interact. energy: -0.580 local terms energy: -373.147812 where: bonds (distance) C4'-P energy: -80.631 bonds (distance) P-C4' energy: -72.603 flat angles C4'-P-C4' energy: -65.255 flat angles P-C4'-P energy: -57.278 tors. eta vs tors. theta energy: -97.380 Dist. restrs. and SS energy: 46.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1185.434225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.434225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.243311 (E_RNA) where: Base-Base interactions energy: -856.199 where: short stacking energy: -345.332 Base-Backbone interact. energy: 2.592 local terms energy: -380.635936 where: bonds (distance) C4'-P energy: -72.731 bonds (distance) P-C4' energy: -75.051 flat angles C4'-P-C4' energy: -83.929 flat angles P-C4'-P energy: -52.386 tors. eta vs tors. theta energy: -96.539 Dist. restrs. and SS energy: 48.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1039.453962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.453962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.137203 (E_RNA) where: Base-Base interactions energy: -727.125 where: short stacking energy: -284.766 Base-Backbone interact. energy: 2.277 local terms energy: -365.289798 where: bonds (distance) C4'-P energy: -73.321 bonds (distance) P-C4' energy: -76.666 flat angles C4'-P-C4' energy: -84.917 flat angles P-C4'-P energy: -57.453 tors. eta vs tors. theta energy: -72.933 Dist. restrs. and SS energy: 50.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1544.138488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.138488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.424290 (E_RNA) where: Base-Base interactions energy: -1084.113 where: short stacking energy: -465.859 Base-Backbone interact. energy: -1.599 local terms energy: -503.712003 where: bonds (distance) C4'-P energy: -86.548 bonds (distance) P-C4' energy: -89.801 flat angles C4'-P-C4' energy: -117.395 flat angles P-C4'-P energy: -69.991 tors. eta vs tors. theta energy: -139.977 Dist. restrs. and SS energy: 45.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1487.451875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.451875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.856176 (E_RNA) where: Base-Base interactions energy: -1033.455 where: short stacking energy: -450.937 Base-Backbone interact. energy: 1.366 local terms energy: -500.767949 where: bonds (distance) C4'-P energy: -93.710 bonds (distance) P-C4' energy: -92.664 flat angles C4'-P-C4' energy: -106.943 flat angles P-C4'-P energy: -71.023 tors. eta vs tors. theta energy: -136.428 Dist. restrs. and SS energy: 45.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1434.569121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.569121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.810906 (E_RNA) where: Base-Base interactions energy: -1000.203 where: short stacking energy: -430.928 Base-Backbone interact. energy: -1.553 local terms energy: -480.055044 where: bonds (distance) C4'-P energy: -96.556 bonds (distance) P-C4' energy: -84.726 flat angles C4'-P-C4' energy: -102.132 flat angles P-C4'-P energy: -61.611 tors. eta vs tors. theta energy: -135.030 Dist. restrs. and SS energy: 47.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1417.332258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.332258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.526835 (E_RNA) where: Base-Base interactions energy: -996.655 where: short stacking energy: -445.405 Base-Backbone interact. energy: -0.231 local terms energy: -461.641120 where: bonds (distance) C4'-P energy: -76.245 bonds (distance) P-C4' energy: -79.547 flat angles C4'-P-C4' energy: -100.221 flat angles P-C4'-P energy: -64.454 tors. eta vs tors. theta energy: -141.174 Dist. restrs. and SS energy: 41.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1379.899129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.899129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.025215 (E_RNA) where: Base-Base interactions energy: -992.073 where: short stacking energy: -431.236 Base-Backbone interact. energy: -0.944 local terms energy: -433.008472 where: bonds (distance) C4'-P energy: -62.797 bonds (distance) P-C4' energy: -77.567 flat angles C4'-P-C4' energy: -96.169 flat angles P-C4'-P energy: -57.926 tors. eta vs tors. theta energy: -138.549 Dist. restrs. and SS energy: 46.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1281.274607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.274607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.175942 (E_RNA) where: Base-Base interactions energy: -903.507 where: short stacking energy: -360.929 Base-Backbone interact. energy: -1.286 local terms energy: -421.382899 where: bonds (distance) C4'-P energy: -87.756 bonds (distance) P-C4' energy: -77.989 flat angles C4'-P-C4' energy: -89.974 flat angles P-C4'-P energy: -45.055 tors. eta vs tors. theta energy: -120.609 Dist. restrs. and SS energy: 44.901 (S_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: 447 Temperature: 1.200000 Total energy: -1264.885896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.885896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.660077 (E_RNA) where: Base-Base interactions energy: -913.895 where: short stacking energy: -366.685 Base-Backbone interact. energy: -1.137 local terms energy: -397.628037 where: bonds (distance) C4'-P energy: -74.533 bonds (distance) P-C4' energy: -83.360 flat angles C4'-P-C4' energy: -66.331 flat angles P-C4'-P energy: -56.107 tors. eta vs tors. theta energy: -117.297 Dist. restrs. and SS energy: 47.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1208.644791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.644791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.497827 (E_RNA) where: Base-Base interactions energy: -864.718 where: short stacking energy: -370.593 Base-Backbone interact. energy: -0.492 local terms energy: -390.288318 where: bonds (distance) C4'-P energy: -84.935 bonds (distance) P-C4' energy: -68.984 flat angles C4'-P-C4' energy: -85.050 flat angles P-C4'-P energy: -52.420 tors. eta vs tors. theta energy: -98.899 Dist. restrs. and SS energy: 46.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1157.983554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.983554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.214108 (E_RNA) where: Base-Base interactions energy: -840.038 where: short stacking energy: -341.574 Base-Backbone interact. energy: 1.213 local terms energy: -364.388895 where: bonds (distance) C4'-P energy: -63.357 bonds (distance) P-C4' energy: -75.036 flat angles C4'-P-C4' energy: -91.822 flat angles P-C4'-P energy: -40.456 tors. eta vs tors. theta energy: -93.717 Dist. restrs. and SS energy: 45.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1010.600432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.600432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.071188 (E_RNA) where: Base-Base interactions energy: -714.936 where: short stacking energy: -291.968 Base-Backbone interact. energy: -2.939 local terms energy: -348.195576 where: bonds (distance) C4'-P energy: -82.950 bonds (distance) P-C4' energy: -73.733 flat angles C4'-P-C4' energy: -70.921 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: -81.631 Dist. restrs. and SS energy: 55.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1549.688087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.688087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.852695 (E_RNA) where: Base-Base interactions energy: -1090.360 where: short stacking energy: -456.886 Base-Backbone interact. energy: -2.555 local terms energy: -502.937641 where: bonds (distance) C4'-P energy: -89.509 bonds (distance) P-C4' energy: -88.587 flat angles C4'-P-C4' energy: -108.461 flat angles P-C4'-P energy: -69.044 tors. eta vs tors. theta energy: -147.337 Dist. restrs. and SS energy: 46.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1455.218420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.218420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.155775 (E_RNA) where: Base-Base interactions energy: -1024.264 where: short stacking energy: -427.498 Base-Backbone interact. energy: -1.079 local terms energy: -469.812712 where: bonds (distance) C4'-P energy: -86.382 bonds (distance) P-C4' energy: -87.699 flat angles C4'-P-C4' energy: -94.252 flat angles P-C4'-P energy: -71.356 tors. eta vs tors. theta energy: -130.124 Dist. restrs. and SS energy: 39.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1453.730343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.730343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.263639 (E_RNA) where: Base-Base interactions energy: -1024.212 where: short stacking energy: -437.166 Base-Backbone interact. energy: -3.733 local terms energy: -470.318551 where: bonds (distance) C4'-P energy: -79.740 bonds (distance) P-C4' energy: -90.160 flat angles C4'-P-C4' energy: -96.928 flat angles P-C4'-P energy: -66.312 tors. eta vs tors. theta energy: -137.179 Dist. restrs. and SS energy: 44.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1387.564129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.564129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.207320 (E_RNA) where: Base-Base interactions energy: -972.074 where: short stacking energy: -438.977 Base-Backbone interact. energy: 2.373 local terms energy: -466.506243 where: bonds (distance) C4'-P energy: -90.152 bonds (distance) P-C4' energy: -80.233 flat angles C4'-P-C4' energy: -96.536 flat angles P-C4'-P energy: -65.659 tors. eta vs tors. theta energy: -133.926 Dist. restrs. and SS energy: 48.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1365.010145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.010145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.589805 (E_RNA) where: Base-Base interactions energy: -953.085 where: short stacking energy: -397.007 Base-Backbone interact. energy: -2.424 local terms energy: -455.080451 where: bonds (distance) C4'-P energy: -80.217 bonds (distance) P-C4' energy: -81.617 flat angles C4'-P-C4' energy: -97.050 flat angles P-C4'-P energy: -63.842 tors. eta vs tors. theta energy: -132.355 Dist. restrs. and SS energy: 45.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1314.959341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.959341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.427346 (E_RNA) where: Base-Base interactions energy: -932.249 where: short stacking energy: -387.982 Base-Backbone interact. energy: -1.697 local terms energy: -428.480890 where: bonds (distance) C4'-P energy: -84.573 bonds (distance) P-C4' energy: -79.068 flat angles C4'-P-C4' energy: -92.869 flat angles P-C4'-P energy: -59.012 tors. eta vs tors. theta energy: -112.960 Dist. restrs. and SS energy: 47.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1225.103205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.103205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.342647 (E_RNA) where: Base-Base interactions energy: -885.947 where: short stacking energy: -352.930 Base-Backbone interact. energy: 0.975 local terms energy: -387.370766 where: bonds (distance) C4'-P energy: -65.213 bonds (distance) P-C4' energy: -81.166 flat angles C4'-P-C4' energy: -83.320 flat angles P-C4'-P energy: -53.909 tors. eta vs tors. theta energy: -103.763 Dist. restrs. and SS energy: 47.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1215.851129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.851129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.277814 (E_RNA) where: Base-Base interactions energy: -864.293 where: short stacking energy: -351.927 Base-Backbone interact. energy: -2.144 local terms energy: -395.841300 where: bonds (distance) C4'-P energy: -87.792 bonds (distance) P-C4' energy: -68.847 flat angles C4'-P-C4' energy: -71.850 flat angles P-C4'-P energy: -56.337 tors. eta vs tors. theta energy: -111.015 Dist. restrs. and SS energy: 46.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1133.412907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.412907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.509241 (E_RNA) where: Base-Base interactions energy: -798.299 where: short stacking energy: -324.689 Base-Backbone interact. energy: -0.867 local terms energy: -382.343007 where: bonds (distance) C4'-P energy: -81.652 bonds (distance) P-C4' energy: -78.408 flat angles C4'-P-C4' energy: -73.230 flat angles P-C4'-P energy: -54.653 tors. eta vs tors. theta energy: -94.400 Dist. restrs. and SS energy: 48.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1044.424728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.424728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.112642 (E_RNA) where: Base-Base interactions energy: -742.931 where: short stacking energy: -310.548 Base-Backbone interact. energy: 2.218 local terms energy: -354.399653 where: bonds (distance) C4'-P energy: -56.020 bonds (distance) P-C4' energy: -87.359 flat angles C4'-P-C4' energy: -84.079 flat angles P-C4'-P energy: -46.039 tors. eta vs tors. theta energy: -80.904 Dist. restrs. and SS energy: 50.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1558.649451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.649451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.386190 (E_RNA) where: Base-Base interactions energy: -1104.741 where: short stacking energy: -452.325 Base-Backbone interact. energy: -2.163 local terms energy: -496.481310 where: bonds (distance) C4'-P energy: -98.219 bonds (distance) P-C4' energy: -87.189 flat angles C4'-P-C4' energy: -101.282 flat angles P-C4'-P energy: -71.089 tors. eta vs tors. theta energy: -138.703 Dist. restrs. and SS energy: 44.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1458.425020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.425020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.557467 (E_RNA) where: Base-Base interactions energy: -1009.113 where: short stacking energy: -439.275 Base-Backbone interact. energy: -1.956 local terms energy: -491.489103 where: bonds (distance) C4'-P energy: -89.700 bonds (distance) P-C4' energy: -83.856 flat angles C4'-P-C4' energy: -108.443 flat angles P-C4'-P energy: -72.068 tors. eta vs tors. theta energy: -137.422 Dist. restrs. and SS energy: 44.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1416.505230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.505230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.023590 (E_RNA) where: Base-Base interactions energy: -978.864 where: short stacking energy: -405.518 Base-Backbone interact. energy: -1.782 local terms energy: -475.377733 where: bonds (distance) C4'-P energy: -82.962 bonds (distance) P-C4' energy: -95.081 flat angles C4'-P-C4' energy: -104.843 flat angles P-C4'-P energy: -63.112 tors. eta vs tors. theta energy: -129.379 Dist. restrs. and SS energy: 39.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1412.128017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.128017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.288219 (E_RNA) where: Base-Base interactions energy: -993.660 where: short stacking energy: -417.703 Base-Backbone interact. energy: 1.326 local terms energy: -465.955003 where: bonds (distance) C4'-P energy: -76.849 bonds (distance) P-C4' energy: -89.296 flat angles C4'-P-C4' energy: -95.799 flat angles P-C4'-P energy: -76.062 tors. eta vs tors. theta energy: -127.949 Dist. restrs. and SS energy: 46.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1335.559268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.559268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.140269 (E_RNA) where: Base-Base interactions energy: -955.461 where: short stacking energy: -403.990 Base-Backbone interact. energy: -2.217 local terms energy: -427.461922 where: bonds (distance) C4'-P energy: -72.487 bonds (distance) P-C4' energy: -82.499 flat angles C4'-P-C4' energy: -90.954 flat angles P-C4'-P energy: -58.488 tors. eta vs tors. theta energy: -123.034 Dist. restrs. and SS energy: 49.581 (S_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: 449 Temperature: 1.150000 Total energy: -1301.358308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.358308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.076643 (E_RNA) where: Base-Base interactions energy: -921.826 where: short stacking energy: -401.684 Base-Backbone interact. energy: -1.422 local terms energy: -424.828815 where: bonds (distance) C4'-P energy: -66.595 bonds (distance) P-C4' energy: -87.369 flat angles C4'-P-C4' energy: -87.935 flat angles P-C4'-P energy: -63.419 tors. eta vs tors. theta energy: -119.511 Dist. restrs. and SS energy: 46.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1271.993634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.993634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.838047 (E_RNA) where: Base-Base interactions energy: -904.742 where: short stacking energy: -377.574 Base-Backbone interact. energy: -1.525 local terms energy: -408.571234 where: bonds (distance) C4'-P energy: -75.078 bonds (distance) P-C4' energy: -83.618 flat angles C4'-P-C4' energy: -76.139 flat angles P-C4'-P energy: -50.153 tors. eta vs tors. theta energy: -123.583 Dist. restrs. and SS energy: 42.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1222.002944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.002944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.014365 (E_RNA) where: Base-Base interactions energy: -861.055 where: short stacking energy: -340.780 Base-Backbone interact. energy: 0.674 local terms energy: -408.632771 where: bonds (distance) C4'-P energy: -78.720 bonds (distance) P-C4' energy: -87.006 flat angles C4'-P-C4' energy: -85.931 flat angles P-C4'-P energy: -51.935 tors. eta vs tors. theta energy: -105.041 Dist. restrs. and SS energy: 47.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1132.999693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.999693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.599722 (E_RNA) where: Base-Base interactions energy: -807.537 where: short stacking energy: -335.751 Base-Backbone interact. energy: -0.524 local terms energy: -370.539163 where: bonds (distance) C4'-P energy: -58.482 bonds (distance) P-C4' energy: -85.223 flat angles C4'-P-C4' energy: -78.129 flat angles P-C4'-P energy: -60.319 tors. eta vs tors. theta energy: -88.385 Dist. restrs. and SS energy: 45.600 (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: 449 Temperature: 1.350000 Total energy: -945.932708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.932708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.052190 (E_RNA) where: Base-Base interactions energy: -647.995 where: short stacking energy: -274.969 Base-Backbone interact. energy: -2.361 local terms energy: -351.696332 where: bonds (distance) C4'-P energy: -77.965 bonds (distance) P-C4' energy: -78.613 flat angles C4'-P-C4' energy: -80.628 flat angles P-C4'-P energy: -47.923 tors. eta vs tors. theta energy: -66.568 Dist. restrs. and SS energy: 56.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1533.316173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.316173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.243677 (E_RNA) where: Base-Base interactions energy: -1081.254 where: short stacking energy: -456.290 Base-Backbone interact. energy: -0.761 local terms energy: -495.228156 where: bonds (distance) C4'-P energy: -84.241 bonds (distance) P-C4' energy: -87.494 flat angles C4'-P-C4' energy: -101.836 flat angles P-C4'-P energy: -81.125 tors. eta vs tors. theta energy: -140.532 Dist. restrs. and SS energy: 43.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1452.236639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.236639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.062099 (E_RNA) where: Base-Base interactions energy: -1020.373 where: short stacking energy: -441.668 Base-Backbone interact. energy: -1.689 local terms energy: -475.000321 where: bonds (distance) C4'-P energy: -70.336 bonds (distance) P-C4' energy: -86.762 flat angles C4'-P-C4' energy: -107.211 flat angles P-C4'-P energy: -69.164 tors. eta vs tors. theta energy: -141.527 Dist. restrs. and SS energy: 44.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1411.388168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.388168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.575770 (E_RNA) where: Base-Base interactions energy: -989.983 where: short stacking energy: -420.099 Base-Backbone interact. energy: 0.834 local terms energy: -467.427068 where: bonds (distance) C4'-P energy: -80.148 bonds (distance) P-C4' energy: -81.620 flat angles C4'-P-C4' energy: -105.745 flat angles P-C4'-P energy: -66.848 tors. eta vs tors. theta energy: -133.065 Dist. restrs. and SS energy: 45.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1413.193695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.193695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.543700 (E_RNA) where: Base-Base interactions energy: -992.436 where: short stacking energy: -420.027 Base-Backbone interact. energy: -3.865 local terms energy: -462.242729 where: bonds (distance) C4'-P energy: -80.390 bonds (distance) P-C4' energy: -83.594 flat angles C4'-P-C4' energy: -100.150 flat angles P-C4'-P energy: -63.214 tors. eta vs tors. theta energy: -134.896 Dist. restrs. and SS energy: 45.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1358.265275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.265275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.147736 (E_RNA) where: Base-Base interactions energy: -963.235 where: short stacking energy: -423.613 Base-Backbone interact. energy: -1.944 local terms energy: -437.968921 where: bonds (distance) C4'-P energy: -70.914 bonds (distance) P-C4' energy: -83.481 flat angles C4'-P-C4' energy: -98.334 flat angles P-C4'-P energy: -57.310 tors. eta vs tors. theta energy: -127.930 Dist. restrs. and SS energy: 44.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1312.928999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.928999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.773057 (E_RNA) where: Base-Base interactions energy: -936.514 where: short stacking energy: -399.700 Base-Backbone interact. energy: 1.635 local terms energy: -420.894066 where: bonds (distance) C4'-P energy: -79.433 bonds (distance) P-C4' energy: -68.012 flat angles C4'-P-C4' energy: -93.909 flat angles P-C4'-P energy: -51.713 tors. eta vs tors. theta energy: -127.826 Dist. restrs. and SS energy: 42.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1264.051002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.051002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.861875 (E_RNA) where: Base-Base interactions energy: -865.830 where: short stacking energy: -369.730 Base-Backbone interact. energy: -0.732 local terms energy: -439.300735 where: bonds (distance) C4'-P energy: -93.694 bonds (distance) P-C4' energy: -79.463 flat angles C4'-P-C4' energy: -94.101 flat angles P-C4'-P energy: -51.523 tors. eta vs tors. theta energy: -120.520 Dist. restrs. and SS energy: 41.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1146.630252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.630252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.546275 (E_RNA) where: Base-Base interactions energy: -807.773 where: short stacking energy: -333.566 Base-Backbone interact. energy: -3.724 local terms energy: -381.049773 where: bonds (distance) C4'-P energy: -70.136 bonds (distance) P-C4' energy: -80.566 flat angles C4'-P-C4' energy: -81.751 flat angles P-C4'-P energy: -44.668 tors. eta vs tors. theta energy: -103.929 Dist. restrs. and SS energy: 45.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1166.810322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.810322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.694354 (E_RNA) where: Base-Base interactions energy: -831.759 where: short stacking energy: -333.576 Base-Backbone interact. energy: -1.614 local terms energy: -383.321879 where: bonds (distance) C4'-P energy: -79.777 bonds (distance) P-C4' energy: -70.080 flat angles C4'-P-C4' energy: -68.611 flat angles P-C4'-P energy: -60.274 tors. eta vs tors. theta energy: -104.579 Dist. restrs. and SS energy: 49.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -923.349853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.349853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.455896 (E_RNA) where: Base-Base interactions energy: -649.032 where: short stacking energy: -271.338 Base-Backbone interact. energy: -0.723 local terms energy: -318.700388 where: bonds (distance) C4'-P energy: -53.415 bonds (distance) P-C4' energy: -71.007 flat angles C4'-P-C4' energy: -72.832 flat angles P-C4'-P energy: -45.275 tors. eta vs tors. theta energy: -76.172 Dist. restrs. and SS energy: 45.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1549.110432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.110432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.726124 (E_RNA) where: Base-Base interactions energy: -1094.748 where: short stacking energy: -464.162 Base-Backbone interact. energy: -2.936 local terms energy: -492.041650 where: bonds (distance) C4'-P energy: -90.911 bonds (distance) P-C4' energy: -84.981 flat angles C4'-P-C4' energy: -105.266 flat angles P-C4'-P energy: -72.342 tors. eta vs tors. theta energy: -138.542 Dist. restrs. and SS energy: 40.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1474.986946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.986946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.344182 (E_RNA) where: Base-Base interactions energy: -1024.868 where: short stacking energy: -453.846 Base-Backbone interact. energy: -1.024 local terms energy: -496.452465 where: bonds (distance) C4'-P energy: -83.031 bonds (distance) P-C4' energy: -96.284 flat angles C4'-P-C4' energy: -96.700 flat angles P-C4'-P energy: -76.022 tors. eta vs tors. theta energy: -144.415 Dist. restrs. and SS energy: 47.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1441.138837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.138837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.209887 (E_RNA) where: Base-Base interactions energy: -989.779 where: short stacking energy: -439.036 Base-Backbone interact. energy: -1.147 local terms energy: -494.283748 where: bonds (distance) C4'-P energy: -90.404 bonds (distance) P-C4' energy: -93.578 flat angles C4'-P-C4' energy: -103.873 flat angles P-C4'-P energy: -73.249 tors. eta vs tors. theta energy: -133.180 Dist. restrs. and SS energy: 44.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1385.016595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.016595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.739894 (E_RNA) where: Base-Base interactions energy: -966.226 where: short stacking energy: -417.797 Base-Backbone interact. energy: -1.100 local terms energy: -456.413927 where: bonds (distance) C4'-P energy: -79.195 bonds (distance) P-C4' energy: -88.842 flat angles C4'-P-C4' energy: -98.045 flat angles P-C4'-P energy: -61.036 tors. eta vs tors. theta energy: -129.296 Dist. restrs. and SS energy: 38.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1368.471218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.471218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.561416 (E_RNA) where: Base-Base interactions energy: -965.539 where: short stacking energy: -401.933 Base-Backbone interact. energy: -2.325 local terms energy: -444.697254 where: bonds (distance) C4'-P energy: -77.629 bonds (distance) P-C4' energy: -79.617 flat angles C4'-P-C4' energy: -93.519 flat angles P-C4'-P energy: -63.835 tors. eta vs tors. theta energy: -130.097 Dist. restrs. and SS energy: 44.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1289.490447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.490447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.494461 (E_RNA) where: Base-Base interactions energy: -916.707 where: short stacking energy: -377.085 Base-Backbone interact. energy: -2.401 local terms energy: -420.385666 where: bonds (distance) C4'-P energy: -77.382 bonds (distance) P-C4' energy: -90.023 flat angles C4'-P-C4' energy: -83.188 flat angles P-C4'-P energy: -55.732 tors. eta vs tors. theta energy: -114.061 Dist. restrs. and SS energy: 50.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1248.046312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.046312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.429354 (E_RNA) where: Base-Base interactions energy: -892.168 where: short stacking energy: -367.534 Base-Backbone interact. energy: -3.195 local terms energy: -394.065624 where: bonds (distance) C4'-P energy: -89.252 bonds (distance) P-C4' energy: -69.016 flat angles C4'-P-C4' energy: -81.996 flat angles P-C4'-P energy: -50.013 tors. eta vs tors. theta energy: -103.789 Dist. restrs. and SS energy: 41.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1217.280832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.280832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.846277 (E_RNA) where: Base-Base interactions energy: -879.493 where: short stacking energy: -359.848 Base-Backbone interact. energy: -0.780 local terms energy: -380.572779 where: bonds (distance) C4'-P energy: -69.145 bonds (distance) P-C4' energy: -83.165 flat angles C4'-P-C4' energy: -80.052 flat angles P-C4'-P energy: -47.095 tors. eta vs tors. theta energy: -101.116 Dist. restrs. and SS energy: 43.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1127.852048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.852048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.269435 (E_RNA) where: Base-Base interactions energy: -795.356 where: short stacking energy: -325.296 Base-Backbone interact. energy: -1.371 local terms energy: -366.542911 where: bonds (distance) C4'-P energy: -66.550 bonds (distance) P-C4' energy: -64.080 flat angles C4'-P-C4' energy: -83.639 flat angles P-C4'-P energy: -56.201 tors. eta vs tors. theta energy: -96.074 Dist. restrs. and SS energy: 35.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1060.078688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.078688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.057548 (E_RNA) where: Base-Base interactions energy: -755.611 where: short stacking energy: -295.265 Base-Backbone interact. energy: 4.107 local terms energy: -354.553553 where: bonds (distance) C4'-P energy: -64.177 bonds (distance) P-C4' energy: -81.100 flat angles C4'-P-C4' energy: -87.396 flat angles P-C4'-P energy: -43.492 tors. eta vs tors. theta energy: -78.388 Dist. restrs. and SS energy: 45.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1575.282170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.282170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.374246 (E_RNA) where: Base-Base interactions energy: -1105.105 where: short stacking energy: -460.642 Base-Backbone interact. energy: -3.415 local terms energy: -511.854903 where: bonds (distance) C4'-P energy: -105.125 bonds (distance) P-C4' energy: -88.275 flat angles C4'-P-C4' energy: -101.008 flat angles P-C4'-P energy: -74.676 tors. eta vs tors. theta energy: -142.771 Dist. restrs. and SS energy: 45.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1450.890457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.890457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.686554 (E_RNA) where: Base-Base interactions energy: -1017.320 where: short stacking energy: -431.682 Base-Backbone interact. energy: -1.362 local terms energy: -480.004120 where: bonds (distance) C4'-P energy: -90.575 bonds (distance) P-C4' energy: -90.055 flat angles C4'-P-C4' energy: -99.488 flat angles P-C4'-P energy: -68.579 tors. eta vs tors. theta energy: -131.306 Dist. restrs. and SS energy: 47.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1409.317199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.317199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.575134 (E_RNA) where: Base-Base interactions energy: -988.503 where: short stacking energy: -418.991 Base-Backbone interact. energy: -1.412 local terms energy: -461.660093 where: bonds (distance) C4'-P energy: -79.609 bonds (distance) P-C4' energy: -90.828 flat angles C4'-P-C4' energy: -87.561 flat angles P-C4'-P energy: -71.431 tors. eta vs tors. theta energy: -132.231 Dist. restrs. and SS energy: 42.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1386.241996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.241996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.938125 (E_RNA) where: Base-Base interactions energy: -967.226 where: short stacking energy: -403.845 Base-Backbone interact. energy: -2.289 local terms energy: -461.423348 where: bonds (distance) C4'-P energy: -82.668 bonds (distance) P-C4' energy: -97.043 flat angles C4'-P-C4' energy: -87.576 flat angles P-C4'-P energy: -70.162 tors. eta vs tors. theta energy: -123.975 Dist. restrs. and SS energy: 44.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1367.645615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.645615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.699779 (E_RNA) where: Base-Base interactions energy: -970.282 where: short stacking energy: -413.053 Base-Backbone interact. energy: -1.198 local terms energy: -445.219715 where: bonds (distance) C4'-P energy: -86.050 bonds (distance) P-C4' energy: -77.645 flat angles C4'-P-C4' energy: -88.321 flat angles P-C4'-P energy: -64.554 tors. eta vs tors. theta energy: -128.649 Dist. restrs. and SS energy: 49.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1286.323982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.323982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.901680 (E_RNA) where: Base-Base interactions energy: -916.830 where: short stacking energy: -380.569 Base-Backbone interact. energy: 2.807 local terms energy: -416.878193 where: bonds (distance) C4'-P energy: -81.759 bonds (distance) P-C4' energy: -75.645 flat angles C4'-P-C4' energy: -92.553 flat angles P-C4'-P energy: -60.347 tors. eta vs tors. theta energy: -106.574 Dist. restrs. and SS energy: 44.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1303.584144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.584144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.697387 (E_RNA) where: Base-Base interactions energy: -932.012 where: short stacking energy: -391.438 Base-Backbone interact. energy: -2.086 local terms energy: -412.599652 where: bonds (distance) C4'-P energy: -80.703 bonds (distance) P-C4' energy: -68.594 flat angles C4'-P-C4' energy: -83.234 flat angles P-C4'-P energy: -61.970 tors. eta vs tors. theta energy: -118.099 Dist. restrs. and SS energy: 43.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1240.482200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.482200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.172199 (E_RNA) where: Base-Base interactions energy: -866.374 where: short stacking energy: -364.999 Base-Backbone interact. energy: -3.700 local terms energy: -410.098118 where: bonds (distance) C4'-P energy: -79.956 bonds (distance) P-C4' energy: -73.127 flat angles C4'-P-C4' energy: -78.694 flat angles P-C4'-P energy: -64.895 tors. eta vs tors. theta energy: -113.426 Dist. restrs. and SS energy: 39.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1075.242050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.242050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.940396 (E_RNA) where: Base-Base interactions energy: -759.849 where: short stacking energy: -327.165 Base-Backbone interact. energy: -0.726 local terms energy: -361.365130 where: bonds (distance) C4'-P energy: -61.677 bonds (distance) P-C4' energy: -72.073 flat angles C4'-P-C4' energy: -91.642 flat angles P-C4'-P energy: -36.597 tors. eta vs tors. theta energy: -99.377 Dist. restrs. and SS energy: 46.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1060.618642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.618642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.827023 (E_RNA) where: Base-Base interactions energy: -752.230 where: short stacking energy: -306.450 Base-Backbone interact. energy: -1.705 local terms energy: -350.891993 where: bonds (distance) C4'-P energy: -73.363 bonds (distance) P-C4' energy: -74.483 flat angles C4'-P-C4' energy: -82.363 flat angles P-C4'-P energy: -36.764 tors. eta vs tors. theta energy: -83.919 Dist. restrs. and SS energy: 44.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1555.178021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.178021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.745650 (E_RNA) where: Base-Base interactions energy: -1105.059 where: short stacking energy: -458.537 Base-Backbone interact. energy: -1.087 local terms energy: -493.599654 where: bonds (distance) C4'-P energy: -87.134 bonds (distance) P-C4' energy: -84.316 flat angles C4'-P-C4' energy: -113.324 flat angles P-C4'-P energy: -69.953 tors. eta vs tors. theta energy: -138.871 Dist. restrs. and SS energy: 44.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1451.827205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.827205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.784125 (E_RNA) where: Base-Base interactions energy: -1000.711 where: short stacking energy: -442.891 Base-Backbone interact. energy: 0.965 local terms energy: -499.037878 where: bonds (distance) C4'-P energy: -98.452 bonds (distance) P-C4' energy: -92.677 flat angles C4'-P-C4' energy: -103.661 flat angles P-C4'-P energy: -68.999 tors. eta vs tors. theta energy: -135.248 Dist. restrs. and SS energy: 46.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1424.460892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.460892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.186141 (E_RNA) where: Base-Base interactions energy: -1000.058 where: short stacking energy: -432.110 Base-Backbone interact. energy: -0.517 local terms energy: -468.611538 where: bonds (distance) C4'-P energy: -87.244 bonds (distance) P-C4' energy: -94.421 flat angles C4'-P-C4' energy: -87.502 flat angles P-C4'-P energy: -66.805 tors. eta vs tors. theta energy: -132.639 Dist. restrs. and SS energy: 44.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1371.246074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.246074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.945021 (E_RNA) where: Base-Base interactions energy: -960.535 where: short stacking energy: -411.807 Base-Backbone interact. energy: -1.799 local terms energy: -457.611555 where: bonds (distance) C4'-P energy: -89.911 bonds (distance) P-C4' energy: -86.198 flat angles C4'-P-C4' energy: -95.547 flat angles P-C4'-P energy: -65.044 tors. eta vs tors. theta energy: -120.912 Dist. restrs. and SS energy: 48.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1314.357946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.357946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.142716 (E_RNA) where: Base-Base interactions energy: -929.288 where: short stacking energy: -380.845 Base-Backbone interact. energy: -1.446 local terms energy: -428.408502 where: bonds (distance) C4'-P energy: -84.101 bonds (distance) P-C4' energy: -74.250 flat angles C4'-P-C4' energy: -95.746 flat angles P-C4'-P energy: -60.968 tors. eta vs tors. theta energy: -113.344 Dist. restrs. and SS energy: 44.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1280.308773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.308773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.916743 (E_RNA) where: Base-Base interactions energy: -896.876 where: short stacking energy: -383.286 Base-Backbone interact. energy: 0.004 local terms energy: -430.044360 where: bonds (distance) C4'-P energy: -82.623 bonds (distance) P-C4' energy: -78.264 flat angles C4'-P-C4' energy: -90.558 flat angles P-C4'-P energy: -57.261 tors. eta vs tors. theta energy: -121.338 Dist. restrs. and SS energy: 46.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1248.015882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.015882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.491094 (E_RNA) where: Base-Base interactions energy: -893.821 where: short stacking energy: -364.487 Base-Backbone interact. energy: -1.824 local terms energy: -394.846597 where: bonds (distance) C4'-P energy: -73.636 bonds (distance) P-C4' energy: -79.271 flat angles C4'-P-C4' energy: -76.014 flat angles P-C4'-P energy: -65.306 tors. eta vs tors. theta energy: -100.620 Dist. restrs. and SS energy: 42.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1140.349078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.349078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.895642 (E_RNA) where: Base-Base interactions energy: -823.977 where: short stacking energy: -338.057 Base-Backbone interact. energy: -2.111 local terms energy: -356.807953 where: bonds (distance) C4'-P energy: -62.285 bonds (distance) P-C4' energy: -69.101 flat angles C4'-P-C4' energy: -80.965 flat angles P-C4'-P energy: -58.023 tors. eta vs tors. theta energy: -86.434 Dist. restrs. and SS energy: 42.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1140.117000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.117000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.306220 (E_RNA) where: Base-Base interactions energy: -813.078 where: short stacking energy: -332.698 Base-Backbone interact. energy: 0.340 local terms energy: -363.568804 where: bonds (distance) C4'-P energy: -65.629 bonds (distance) P-C4' energy: -70.202 flat angles C4'-P-C4' energy: -79.246 flat angles P-C4'-P energy: -57.011 tors. eta vs tors. theta energy: -91.482 Dist. restrs. and SS energy: 36.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1078.027028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.027028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.622621 (E_RNA) where: Base-Base interactions energy: -746.328 where: short stacking energy: -310.759 Base-Backbone interact. energy: 0.724 local terms energy: -376.017932 where: bonds (distance) C4'-P energy: -69.412 bonds (distance) P-C4' energy: -66.980 flat angles C4'-P-C4' energy: -94.788 flat angles P-C4'-P energy: -53.192 tors. eta vs tors. theta energy: -91.647 Dist. restrs. and SS energy: 43.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1561.550430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.550430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.391977 (E_RNA) where: Base-Base interactions energy: -1095.455 where: short stacking energy: -463.099 Base-Backbone interact. energy: -0.761 local terms energy: -505.175926 where: bonds (distance) C4'-P energy: -98.031 bonds (distance) P-C4' energy: -88.965 flat angles C4'-P-C4' energy: -105.972 flat angles P-C4'-P energy: -72.566 tors. eta vs tors. theta energy: -139.642 Dist. restrs. and SS energy: 39.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1461.897163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.897163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.001912 (E_RNA) where: Base-Base interactions energy: -1033.272 where: short stacking energy: -431.641 Base-Backbone interact. energy: -2.482 local terms energy: -472.248338 where: bonds (distance) C4'-P energy: -80.625 bonds (distance) P-C4' energy: -81.918 flat angles C4'-P-C4' energy: -111.085 flat angles P-C4'-P energy: -73.110 tors. eta vs tors. theta energy: -125.510 Dist. restrs. and SS energy: 46.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1433.919697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.919697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.106441 (E_RNA) where: Base-Base interactions energy: -997.997 where: short stacking energy: -413.737 Base-Backbone interact. energy: 0.365 local terms energy: -476.473921 where: bonds (distance) C4'-P energy: -79.586 bonds (distance) P-C4' energy: -90.095 flat angles C4'-P-C4' energy: -105.517 flat angles P-C4'-P energy: -66.842 tors. eta vs tors. theta energy: -134.433 Dist. restrs. and SS energy: 40.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1384.255636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.255636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.846259 (E_RNA) where: Base-Base interactions energy: -971.957 where: short stacking energy: -415.700 Base-Backbone interact. energy: -0.857 local terms energy: -456.032107 where: bonds (distance) C4'-P energy: -81.043 bonds (distance) P-C4' energy: -96.337 flat angles C4'-P-C4' energy: -95.204 flat angles P-C4'-P energy: -54.900 tors. eta vs tors. theta energy: -128.549 Dist. restrs. and SS energy: 44.591 (S_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: 454 Temperature: 1.100000 Total energy: -1313.443359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.443359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.612002 (E_RNA) where: Base-Base interactions energy: -924.066 where: short stacking energy: -392.784 Base-Backbone interact. energy: -3.184 local terms energy: -434.362073 where: bonds (distance) C4'-P energy: -76.581 bonds (distance) P-C4' energy: -73.074 flat angles C4'-P-C4' energy: -99.960 flat angles P-C4'-P energy: -65.364 tors. eta vs tors. theta energy: -119.382 Dist. restrs. and SS energy: 48.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1301.296851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.296851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.116533 (E_RNA) where: Base-Base interactions energy: -905.221 where: short stacking energy: -375.073 Base-Backbone interact. energy: -1.519 local terms energy: -439.376451 where: bonds (distance) C4'-P energy: -78.739 bonds (distance) P-C4' energy: -85.580 flat angles C4'-P-C4' energy: -90.141 flat angles P-C4'-P energy: -61.860 tors. eta vs tors. theta energy: -123.057 Dist. restrs. and SS energy: 44.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1251.934584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.934584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.198280 (E_RNA) where: Base-Base interactions energy: -861.046 where: short stacking energy: -337.631 Base-Backbone interact. energy: -1.094 local terms energy: -433.058450 where: bonds (distance) C4'-P energy: -84.014 bonds (distance) P-C4' energy: -84.475 flat angles C4'-P-C4' energy: -87.317 flat angles P-C4'-P energy: -61.504 tors. eta vs tors. theta energy: -115.749 Dist. restrs. and SS energy: 43.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1177.940444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.940444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.658594 (E_RNA) where: Base-Base interactions energy: -825.973 where: short stacking energy: -330.447 Base-Backbone interact. energy: 0.053 local terms energy: -395.739219 where: bonds (distance) C4'-P energy: -76.491 bonds (distance) P-C4' energy: -81.777 flat angles C4'-P-C4' energy: -83.466 flat angles P-C4'-P energy: -49.109 tors. eta vs tors. theta energy: -104.896 Dist. restrs. and SS energy: 43.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1191.357453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.357453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.637248 (E_RNA) where: Base-Base interactions energy: -869.200 where: short stacking energy: -356.124 Base-Backbone interact. energy: -1.557 local terms energy: -364.880264 where: bonds (distance) C4'-P energy: -51.867 bonds (distance) P-C4' energy: -75.627 flat angles C4'-P-C4' energy: -75.061 flat angles P-C4'-P energy: -51.370 tors. eta vs tors. theta energy: -110.955 Dist. restrs. and SS energy: 44.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1072.024609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.024609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.904397 (E_RNA) where: Base-Base interactions energy: -759.515 where: short stacking energy: -324.103 Base-Backbone interact. energy: -1.111 local terms energy: -354.278811 where: bonds (distance) C4'-P energy: -63.873 bonds (distance) P-C4' energy: -60.827 flat angles C4'-P-C4' energy: -81.932 flat angles P-C4'-P energy: -50.618 tors. eta vs tors. theta energy: -97.029 Dist. restrs. and SS energy: 42.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1581.152190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.152190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.090616 (E_RNA) where: Base-Base interactions energy: -1129.746 where: short stacking energy: -468.743 Base-Backbone interact. energy: 2.393 local terms energy: -497.737648 where: bonds (distance) C4'-P energy: -90.519 bonds (distance) P-C4' energy: -88.899 flat angles C4'-P-C4' energy: -108.083 flat angles P-C4'-P energy: -66.953 tors. eta vs tors. theta energy: -143.283 Dist. restrs. and SS energy: 43.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1482.538573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.538573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.818848 (E_RNA) where: Base-Base interactions energy: -1059.145 where: short stacking energy: -449.727 Base-Backbone interact. energy: -1.398 local terms energy: -468.276167 where: bonds (distance) C4'-P energy: -72.089 bonds (distance) P-C4' energy: -85.706 flat angles C4'-P-C4' energy: -96.895 flat angles P-C4'-P energy: -72.479 tors. eta vs tors. theta energy: -141.107 Dist. restrs. and SS energy: 46.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1450.933012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.933012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.679363 (E_RNA) where: Base-Base interactions energy: -1026.161 where: short stacking energy: -436.615 Base-Backbone interact. energy: -1.632 local terms energy: -469.886897 where: bonds (distance) C4'-P energy: -77.125 bonds (distance) P-C4' energy: -86.927 flat angles C4'-P-C4' energy: -95.730 flat angles P-C4'-P energy: -74.124 tors. eta vs tors. theta energy: -135.981 Dist. restrs. and SS energy: 46.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1374.718943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.718943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.019913 (E_RNA) where: Base-Base interactions energy: -973.716 where: short stacking energy: -406.162 Base-Backbone interact. energy: -2.563 local terms energy: -441.740238 where: bonds (distance) C4'-P energy: -91.334 bonds (distance) P-C4' energy: -72.093 flat angles C4'-P-C4' energy: -88.757 flat angles P-C4'-P energy: -67.510 tors. eta vs tors. theta energy: -122.047 Dist. restrs. and SS energy: 43.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1335.867543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.867543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.685285 (E_RNA) where: Base-Base interactions energy: -943.749 where: short stacking energy: -406.149 Base-Backbone interact. energy: -0.140 local terms energy: -437.796722 where: bonds (distance) C4'-P energy: -80.515 bonds (distance) P-C4' energy: -86.146 flat angles C4'-P-C4' energy: -77.317 flat angles P-C4'-P energy: -62.196 tors. eta vs tors. theta energy: -131.622 Dist. restrs. and SS energy: 45.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1316.852527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.852527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.350988 (E_RNA) where: Base-Base interactions energy: -938.084 where: short stacking energy: -395.171 Base-Backbone interact. energy: -2.326 local terms energy: -421.941900 where: bonds (distance) C4'-P energy: -90.653 bonds (distance) P-C4' energy: -67.664 flat angles C4'-P-C4' energy: -87.225 flat angles P-C4'-P energy: -60.737 tors. eta vs tors. theta energy: -115.663 Dist. restrs. and SS energy: 45.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1246.283032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.283032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.605317 (E_RNA) where: Base-Base interactions energy: -881.532 where: short stacking energy: -348.775 Base-Backbone interact. energy: -1.347 local terms energy: -410.725708 where: bonds (distance) C4'-P energy: -75.143 bonds (distance) P-C4' energy: -75.979 flat angles C4'-P-C4' energy: -95.481 flat angles P-C4'-P energy: -56.038 tors. eta vs tors. theta energy: -108.084 Dist. restrs. and SS energy: 47.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1193.796588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.796588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.594126 (E_RNA) where: Base-Base interactions energy: -852.621 where: short stacking energy: -352.688 Base-Backbone interact. energy: -0.482 local terms energy: -383.491429 where: bonds (distance) C4'-P energy: -65.263 bonds (distance) P-C4' energy: -75.404 flat angles C4'-P-C4' energy: -80.058 flat angles P-C4'-P energy: -58.877 tors. eta vs tors. theta energy: -103.889 Dist. restrs. and SS energy: 42.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1166.964135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.964135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.970668 (E_RNA) where: Base-Base interactions energy: -813.871 where: short stacking energy: -337.684 Base-Backbone interact. energy: 0.653 local terms energy: -399.752429 where: bonds (distance) C4'-P energy: -73.780 bonds (distance) P-C4' energy: -82.006 flat angles C4'-P-C4' energy: -95.967 flat angles P-C4'-P energy: -49.700 tors. eta vs tors. theta energy: -98.298 Dist. restrs. and SS energy: 46.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1094.096063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.096063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.689487 (E_RNA) where: Base-Base interactions energy: -778.971 where: short stacking energy: -310.586 Base-Backbone interact. energy: -0.492 local terms energy: -362.226444 where: bonds (distance) C4'-P energy: -76.684 bonds (distance) P-C4' energy: -67.130 flat angles C4'-P-C4' energy: -87.111 flat angles P-C4'-P energy: -53.216 tors. eta vs tors. theta energy: -78.086 Dist. restrs. and SS energy: 47.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1585.641273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.641273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.489903 (E_RNA) where: Base-Base interactions energy: -1133.929 where: short stacking energy: -474.606 Base-Backbone interact. energy: -0.005 local terms energy: -492.555759 where: bonds (distance) C4'-P energy: -87.013 bonds (distance) P-C4' energy: -96.444 flat angles C4'-P-C4' energy: -100.291 flat angles P-C4'-P energy: -68.972 tors. eta vs tors. theta energy: -139.835 Dist. restrs. and SS energy: 40.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1467.402589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.402589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.877437 (E_RNA) where: Base-Base interactions energy: -1037.347 where: short stacking energy: -432.630 Base-Backbone interact. energy: -2.514 local terms energy: -468.016005 where: bonds (distance) C4'-P energy: -76.380 bonds (distance) P-C4' energy: -88.515 flat angles C4'-P-C4' energy: -99.625 flat angles P-C4'-P energy: -75.678 tors. eta vs tors. theta energy: -127.819 Dist. restrs. and SS energy: 40.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1444.609715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.609715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.104818 (E_RNA) where: Base-Base interactions energy: -1013.861 where: short stacking energy: -439.849 Base-Backbone interact. energy: 0.643 local terms energy: -476.887485 where: bonds (distance) C4'-P energy: -97.982 bonds (distance) P-C4' energy: -84.058 flat angles C4'-P-C4' energy: -88.707 flat angles P-C4'-P energy: -65.556 tors. eta vs tors. theta energy: -140.584 Dist. restrs. and SS energy: 45.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1394.745769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.745769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.126807 (E_RNA) where: Base-Base interactions energy: -980.070 where: short stacking energy: -405.507 Base-Backbone interact. energy: -2.565 local terms energy: -457.491283 where: bonds (distance) C4'-P energy: -79.740 bonds (distance) P-C4' energy: -96.766 flat angles C4'-P-C4' energy: -97.329 flat angles P-C4'-P energy: -62.599 tors. eta vs tors. theta energy: -121.058 Dist. restrs. and SS energy: 45.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1362.592731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.592731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.271558 (E_RNA) where: Base-Base interactions energy: -940.709 where: short stacking energy: -386.395 Base-Backbone interact. energy: -1.740 local terms energy: -466.822763 where: bonds (distance) C4'-P energy: -81.614 bonds (distance) P-C4' energy: -89.289 flat angles C4'-P-C4' energy: -101.759 flat angles P-C4'-P energy: -70.943 tors. eta vs tors. theta energy: -123.217 Dist. restrs. and SS energy: 46.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1296.052846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.052846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.476282 (E_RNA) where: Base-Base interactions energy: -932.930 where: short stacking energy: -386.405 Base-Backbone interact. energy: -1.671 local terms energy: -406.875528 where: bonds (distance) C4'-P energy: -80.286 bonds (distance) P-C4' energy: -80.001 flat angles C4'-P-C4' energy: -76.670 flat angles P-C4'-P energy: -57.386 tors. eta vs tors. theta energy: -112.532 Dist. restrs. and SS energy: 45.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1246.006639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.006639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.228341 (E_RNA) where: Base-Base interactions energy: -886.718 where: short stacking energy: -366.304 Base-Backbone interact. energy: 1.749 local terms energy: -405.258701 where: bonds (distance) C4'-P energy: -60.251 bonds (distance) P-C4' energy: -72.832 flat angles C4'-P-C4' energy: -91.758 flat angles P-C4'-P energy: -62.017 tors. eta vs tors. theta energy: -118.400 Dist. restrs. and SS energy: 44.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1197.393708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.393708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.903174 (E_RNA) where: Base-Base interactions energy: -844.060 where: short stacking energy: -363.203 Base-Backbone interact. energy: 2.708 local terms energy: -401.551001 where: bonds (distance) C4'-P energy: -68.144 bonds (distance) P-C4' energy: -80.266 flat angles C4'-P-C4' energy: -80.425 flat angles P-C4'-P energy: -60.595 tors. eta vs tors. theta energy: -112.121 Dist. restrs. and SS energy: 45.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1138.546192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.546192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.082638 (E_RNA) where: Base-Base interactions energy: -807.966 where: short stacking energy: -339.723 Base-Backbone interact. energy: -1.495 local terms energy: -373.621952 where: bonds (distance) C4'-P energy: -65.219 bonds (distance) P-C4' energy: -63.201 flat angles C4'-P-C4' energy: -87.843 flat angles P-C4'-P energy: -51.881 tors. eta vs tors. theta energy: -105.478 Dist. restrs. and SS energy: 44.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1060.195244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.195244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.129982 (E_RNA) where: Base-Base interactions energy: -727.644 where: short stacking energy: -309.445 Base-Backbone interact. energy: -0.635 local terms energy: -375.851434 where: bonds (distance) C4'-P energy: -71.049 bonds (distance) P-C4' energy: -70.904 flat angles C4'-P-C4' energy: -92.375 flat angles P-C4'-P energy: -61.513 tors. eta vs tors. theta energy: -80.010 Dist. restrs. and SS energy: 43.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1575.465078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.465078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.987619 (E_RNA) where: Base-Base interactions energy: -1093.268 where: short stacking energy: -467.810 Base-Backbone interact. energy: -1.825 local terms energy: -522.894952 where: bonds (distance) C4'-P energy: -92.410 bonds (distance) P-C4' energy: -96.334 flat angles C4'-P-C4' energy: -110.853 flat angles P-C4'-P energy: -79.348 tors. eta vs tors. theta energy: -143.949 Dist. restrs. and SS energy: 42.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1462.818894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.818894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.477202 (E_RNA) where: Base-Base interactions energy: -1024.163 where: short stacking energy: -437.831 Base-Backbone interact. energy: -1.586 local terms energy: -482.728003 where: bonds (distance) C4'-P energy: -83.488 bonds (distance) P-C4' energy: -86.005 flat angles C4'-P-C4' energy: -98.304 flat angles P-C4'-P energy: -80.417 tors. eta vs tors. theta energy: -134.514 Dist. restrs. and SS energy: 45.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1445.350789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.350789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.608913 (E_RNA) where: Base-Base interactions energy: -1010.824 where: short stacking energy: -435.721 Base-Backbone interact. energy: -0.376 local terms energy: -480.408558 where: bonds (distance) C4'-P energy: -83.211 bonds (distance) P-C4' energy: -91.716 flat angles C4'-P-C4' energy: -100.960 flat angles P-C4'-P energy: -60.473 tors. eta vs tors. theta energy: -144.050 Dist. restrs. and SS energy: 46.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1361.654595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.654595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.379840 (E_RNA) where: Base-Base interactions energy: -944.295 where: short stacking energy: -402.302 Base-Backbone interact. energy: -0.139 local terms energy: -462.945749 where: bonds (distance) C4'-P energy: -86.439 bonds (distance) P-C4' energy: -94.622 flat angles C4'-P-C4' energy: -99.677 flat angles P-C4'-P energy: -63.851 tors. eta vs tors. theta energy: -118.356 Dist. restrs. and SS energy: 45.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1381.495932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.495932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.032187 (E_RNA) where: Base-Base interactions energy: -972.451 where: short stacking energy: -405.572 Base-Backbone interact. energy: -1.600 local terms energy: -455.980662 where: bonds (distance) C4'-P energy: -82.892 bonds (distance) P-C4' energy: -84.675 flat angles C4'-P-C4' energy: -98.946 flat angles P-C4'-P energy: -62.734 tors. eta vs tors. theta energy: -126.733 Dist. restrs. and SS energy: 48.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1283.617399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.617399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.390163 (E_RNA) where: Base-Base interactions energy: -924.538 where: short stacking energy: -398.292 Base-Backbone interact. energy: 0.144 local terms energy: -403.996715 where: bonds (distance) C4'-P energy: -74.033 bonds (distance) P-C4' energy: -82.086 flat angles C4'-P-C4' energy: -90.899 flat angles P-C4'-P energy: -50.965 tors. eta vs tors. theta energy: -106.013 Dist. restrs. and SS energy: 44.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1271.589940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.589940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.310767 (E_RNA) where: Base-Base interactions energy: -914.591 where: short stacking energy: -388.287 Base-Backbone interact. energy: -0.813 local terms energy: -398.906877 where: bonds (distance) C4'-P energy: -59.620 bonds (distance) P-C4' energy: -76.877 flat angles C4'-P-C4' energy: -80.481 flat angles P-C4'-P energy: -61.335 tors. eta vs tors. theta energy: -120.593 Dist. restrs. and SS energy: 42.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1196.190332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.190332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.439450 (E_RNA) where: Base-Base interactions energy: -825.340 where: short stacking energy: -341.458 Base-Backbone interact. energy: 0.665 local terms energy: -413.764645 where: bonds (distance) C4'-P energy: -83.339 bonds (distance) P-C4' energy: -80.587 flat angles C4'-P-C4' energy: -99.332 flat angles P-C4'-P energy: -61.249 tors. eta vs tors. theta energy: -89.257 Dist. restrs. and SS energy: 42.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1119.316679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.316679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.420611 (E_RNA) where: Base-Base interactions energy: -799.557 where: short stacking energy: -326.696 Base-Backbone interact. energy: 0.521 local terms energy: -365.385143 where: bonds (distance) C4'-P energy: -73.519 bonds (distance) P-C4' energy: -66.795 flat angles C4'-P-C4' energy: -88.636 flat angles P-C4'-P energy: -43.475 tors. eta vs tors. theta energy: -92.959 Dist. restrs. and SS energy: 45.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1054.082589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.082589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.538473 (E_RNA) where: Base-Base interactions energy: -752.180 where: short stacking energy: -308.239 Base-Backbone interact. energy: -0.819 local terms energy: -348.539146 where: bonds (distance) C4'-P energy: -65.074 bonds (distance) P-C4' energy: -81.417 flat angles C4'-P-C4' energy: -83.300 flat angles P-C4'-P energy: -38.516 tors. eta vs tors. theta energy: -80.232 Dist. restrs. and SS energy: 47.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1604.938732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.938732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.747027 (E_RNA) where: Base-Base interactions energy: -1124.168 where: short stacking energy: -461.652 Base-Backbone interact. energy: -1.778 local terms energy: -521.800247 where: bonds (distance) C4'-P energy: -92.942 bonds (distance) P-C4' energy: -99.879 flat angles C4'-P-C4' energy: -109.090 flat angles P-C4'-P energy: -74.791 tors. eta vs tors. theta energy: -145.099 Dist. restrs. and SS energy: 42.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1461.546472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.546472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.663493 (E_RNA) where: Base-Base interactions energy: -1011.599 where: short stacking energy: -432.847 Base-Backbone interact. energy: -1.538 local terms energy: -491.525872 where: bonds (distance) C4'-P energy: -99.323 bonds (distance) P-C4' energy: -87.433 flat angles C4'-P-C4' energy: -101.276 flat angles P-C4'-P energy: -72.815 tors. eta vs tors. theta energy: -130.679 Dist. restrs. and SS energy: 43.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1463.472927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.472927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.215097 (E_RNA) where: Base-Base interactions energy: -1027.648 where: short stacking energy: -440.976 Base-Backbone interact. energy: 0.977 local terms energy: -481.544180 where: bonds (distance) C4'-P energy: -82.808 bonds (distance) P-C4' energy: -86.660 flat angles C4'-P-C4' energy: -108.143 flat angles P-C4'-P energy: -69.342 tors. eta vs tors. theta energy: -134.591 Dist. restrs. and SS energy: 44.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1380.837645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.837645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.249619 (E_RNA) where: Base-Base interactions energy: -971.479 where: short stacking energy: -400.533 Base-Backbone interact. energy: -2.074 local terms energy: -457.696687 where: bonds (distance) C4'-P energy: -72.009 bonds (distance) P-C4' energy: -89.156 flat angles C4'-P-C4' energy: -103.453 flat angles P-C4'-P energy: -72.249 tors. eta vs tors. theta energy: -120.830 Dist. restrs. and SS energy: 50.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1392.548153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.548153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.222744 (E_RNA) where: Base-Base interactions energy: -956.550 where: short stacking energy: -406.933 Base-Backbone interact. energy: -3.650 local terms energy: -478.023214 where: bonds (distance) C4'-P energy: -88.060 bonds (distance) P-C4' energy: -83.085 flat angles C4'-P-C4' energy: -95.877 flat angles P-C4'-P energy: -80.950 tors. eta vs tors. theta energy: -130.051 Dist. restrs. and SS energy: 45.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1286.378399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.378399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.537620 (E_RNA) where: Base-Base interactions energy: -912.727 where: short stacking energy: -376.761 Base-Backbone interact. energy: -0.773 local terms energy: -423.037772 where: bonds (distance) C4'-P energy: -75.459 bonds (distance) P-C4' energy: -80.292 flat angles C4'-P-C4' energy: -97.117 flat angles P-C4'-P energy: -62.200 tors. eta vs tors. theta energy: -107.970 Dist. restrs. and SS energy: 50.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1256.354499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.354499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.426562 (E_RNA) where: Base-Base interactions energy: -876.398 where: short stacking energy: -378.455 Base-Backbone interact. energy: -0.669 local terms energy: -418.359877 where: bonds (distance) C4'-P energy: -62.090 bonds (distance) P-C4' energy: -92.036 flat angles C4'-P-C4' energy: -97.321 flat angles P-C4'-P energy: -53.853 tors. eta vs tors. theta energy: -113.060 Dist. restrs. and SS energy: 39.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1201.174958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.174958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.155985 (E_RNA) where: Base-Base interactions energy: -848.399 where: short stacking energy: -346.381 Base-Backbone interact. energy: -2.029 local terms energy: -396.728102 where: bonds (distance) C4'-P energy: -84.902 bonds (distance) P-C4' energy: -76.737 flat angles C4'-P-C4' energy: -84.580 flat angles P-C4'-P energy: -48.737 tors. eta vs tors. theta energy: -101.773 Dist. restrs. and SS energy: 45.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1145.662406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.662406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.316320 (E_RNA) where: Base-Base interactions energy: -810.255 where: short stacking energy: -335.844 Base-Backbone interact. energy: -0.800 local terms energy: -378.261686 where: bonds (distance) C4'-P energy: -80.012 bonds (distance) P-C4' energy: -68.808 flat angles C4'-P-C4' energy: -79.518 flat angles P-C4'-P energy: -58.388 tors. eta vs tors. theta energy: -91.536 Dist. restrs. and SS energy: 43.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1067.973776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.973776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.332891 (E_RNA) where: Base-Base interactions energy: -756.112 where: short stacking energy: -289.963 Base-Backbone interact. energy: 0.352 local terms energy: -355.572839 where: bonds (distance) C4'-P energy: -63.782 bonds (distance) P-C4' energy: -65.834 flat angles C4'-P-C4' energy: -82.098 flat angles P-C4'-P energy: -51.763 tors. eta vs tors. theta energy: -92.097 Dist. restrs. and SS energy: 43.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1547.043874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.043874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.209702 (E_RNA) where: Base-Base interactions energy: -1110.354 where: short stacking energy: -464.837 Base-Backbone interact. energy: -1.108 local terms energy: -480.748390 where: bonds (distance) C4'-P energy: -89.557 bonds (distance) P-C4' energy: -79.444 flat angles C4'-P-C4' energy: -101.449 flat angles P-C4'-P energy: -69.587 tors. eta vs tors. theta energy: -140.712 Dist. restrs. and SS energy: 45.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1489.124207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.124207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.077893 (E_RNA) where: Base-Base interactions energy: -1039.207 where: short stacking energy: -470.818 Base-Backbone interact. energy: -1.322 local terms energy: -490.549235 where: bonds (distance) C4'-P energy: -88.161 bonds (distance) P-C4' energy: -90.995 flat angles C4'-P-C4' energy: -97.319 flat angles P-C4'-P energy: -66.469 tors. eta vs tors. theta energy: -147.604 Dist. restrs. and SS energy: 41.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1464.566095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.566095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.107288 (E_RNA) where: Base-Base interactions energy: -1010.042 where: short stacking energy: -455.280 Base-Backbone interact. energy: -2.032 local terms energy: -494.033289 where: bonds (distance) C4'-P energy: -94.580 bonds (distance) P-C4' energy: -83.927 flat angles C4'-P-C4' energy: -100.713 flat angles P-C4'-P energy: -68.119 tors. eta vs tors. theta energy: -146.694 Dist. restrs. and SS energy: 41.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1399.771303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.771303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.931673 (E_RNA) where: Base-Base interactions energy: -986.757 where: short stacking energy: -429.744 Base-Backbone interact. energy: 0.780 local terms energy: -459.955042 where: bonds (distance) C4'-P energy: -68.774 bonds (distance) P-C4' energy: -91.796 flat angles C4'-P-C4' energy: -97.347 flat angles P-C4'-P energy: -62.140 tors. eta vs tors. theta energy: -139.899 Dist. restrs. and SS energy: 46.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1371.447132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.447132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.581547 (E_RNA) where: Base-Base interactions energy: -968.870 where: short stacking energy: -409.009 Base-Backbone interact. energy: -1.843 local terms energy: -449.868765 where: bonds (distance) C4'-P energy: -75.466 bonds (distance) P-C4' energy: -86.036 flat angles C4'-P-C4' energy: -101.311 flat angles P-C4'-P energy: -63.971 tors. eta vs tors. theta energy: -123.084 Dist. restrs. and SS energy: 49.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1299.754688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.754688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.169396 (E_RNA) where: Base-Base interactions energy: -939.912 where: short stacking energy: -399.062 Base-Backbone interact. energy: -0.090 local terms energy: -407.167775 where: bonds (distance) C4'-P energy: -79.912 bonds (distance) P-C4' energy: -68.855 flat angles C4'-P-C4' energy: -89.520 flat angles P-C4'-P energy: -54.377 tors. eta vs tors. theta energy: -114.504 Dist. restrs. and SS energy: 47.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1219.740957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.740957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.429484 (E_RNA) where: Base-Base interactions energy: -862.206 where: short stacking energy: -344.476 Base-Backbone interact. energy: -2.682 local terms energy: -405.542410 where: bonds (distance) C4'-P energy: -71.251 bonds (distance) P-C4' energy: -81.112 flat angles C4'-P-C4' energy: -82.061 flat angles P-C4'-P energy: -72.637 tors. eta vs tors. theta energy: -98.482 Dist. restrs. and SS energy: 50.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1228.900390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.900390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.158405 (E_RNA) where: Base-Base interactions energy: -886.021 where: short stacking energy: -365.701 Base-Backbone interact. energy: 5.612 local terms energy: -392.748947 where: bonds (distance) C4'-P energy: -62.680 bonds (distance) P-C4' energy: -70.985 flat angles C4'-P-C4' energy: -92.387 flat angles P-C4'-P energy: -66.517 tors. eta vs tors. theta energy: -100.180 Dist. restrs. and SS energy: 44.258 (S_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: 459 Temperature: 1.300000 Total energy: -1159.785509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.785509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.924337 (E_RNA) where: Base-Base interactions energy: -850.343 where: short stacking energy: -342.099 Base-Backbone interact. energy: 2.392 local terms energy: -353.972980 where: bonds (distance) C4'-P energy: -75.936 bonds (distance) P-C4' energy: -76.672 flat angles C4'-P-C4' energy: -69.904 flat angles P-C4'-P energy: -38.010 tors. eta vs tors. theta energy: -93.451 Dist. restrs. and SS energy: 42.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1093.846181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.846181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.996593 (E_RNA) where: Base-Base interactions energy: -783.070 where: short stacking energy: -337.373 Base-Backbone interact. energy: -2.414 local terms energy: -351.513030 where: bonds (distance) C4'-P energy: -61.001 bonds (distance) P-C4' energy: -74.394 flat angles C4'-P-C4' energy: -83.037 flat angles P-C4'-P energy: -43.461 tors. eta vs tors. theta energy: -89.621 Dist. restrs. and SS energy: 43.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1549.164731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.164731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.713400 (E_RNA) where: Base-Base interactions energy: -1080.141 where: short stacking energy: -460.265 Base-Backbone interact. energy: -0.720 local terms energy: -512.852830 where: bonds (distance) C4'-P energy: -97.352 bonds (distance) P-C4' energy: -86.175 flat angles C4'-P-C4' energy: -113.009 flat angles P-C4'-P energy: -71.965 tors. eta vs tors. theta energy: -144.352 Dist. restrs. and SS energy: 44.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1478.099825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.099825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.690850 (E_RNA) where: Base-Base interactions energy: -1020.066 where: short stacking energy: -441.682 Base-Backbone interact. energy: -1.471 local terms energy: -500.153602 where: bonds (distance) C4'-P energy: -83.078 bonds (distance) P-C4' energy: -95.813 flat angles C4'-P-C4' energy: -105.932 flat angles P-C4'-P energy: -70.822 tors. eta vs tors. theta energy: -144.509 Dist. restrs. and SS energy: 43.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1462.582800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.582800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.849431 (E_RNA) where: Base-Base interactions energy: -1030.983 where: short stacking energy: -449.136 Base-Backbone interact. energy: -1.925 local terms energy: -473.941075 where: bonds (distance) C4'-P energy: -86.003 bonds (distance) P-C4' energy: -85.845 flat angles C4'-P-C4' energy: -100.946 flat angles P-C4'-P energy: -68.738 tors. eta vs tors. theta energy: -132.409 Dist. restrs. and SS energy: 44.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1383.904621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.904621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.232770 (E_RNA) where: Base-Base interactions energy: -980.006 where: short stacking energy: -420.617 Base-Backbone interact. energy: -1.077 local terms energy: -447.150085 where: bonds (distance) C4'-P energy: -68.232 bonds (distance) P-C4' energy: -80.465 flat angles C4'-P-C4' energy: -102.484 flat angles P-C4'-P energy: -64.290 tors. eta vs tors. theta energy: -131.679 Dist. restrs. and SS energy: 44.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1372.744882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.744882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.587723 (E_RNA) where: Base-Base interactions energy: -955.486 where: short stacking energy: -401.179 Base-Backbone interact. energy: -0.554 local terms energy: -463.547358 where: bonds (distance) C4'-P energy: -70.861 bonds (distance) P-C4' energy: -91.675 flat angles C4'-P-C4' energy: -101.341 flat angles P-C4'-P energy: -73.993 tors. eta vs tors. theta energy: -125.677 Dist. restrs. and SS energy: 46.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1302.643955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.643955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.044554 (E_RNA) where: Base-Base interactions energy: -918.169 where: short stacking energy: -395.021 Base-Backbone interact. energy: 0.441 local terms energy: -432.315794 where: bonds (distance) C4'-P energy: -83.760 bonds (distance) P-C4' energy: -81.678 flat angles C4'-P-C4' energy: -94.004 flat angles P-C4'-P energy: -60.032 tors. eta vs tors. theta energy: -112.842 Dist. restrs. and SS energy: 47.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1241.277770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.277770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.854476 (E_RNA) where: Base-Base interactions energy: -895.599 where: short stacking energy: -353.770 Base-Backbone interact. energy: -2.301 local terms energy: -387.954672 where: bonds (distance) C4'-P energy: -75.784 bonds (distance) P-C4' energy: -75.505 flat angles C4'-P-C4' energy: -83.576 flat angles P-C4'-P energy: -50.885 tors. eta vs tors. theta energy: -102.205 Dist. restrs. and SS energy: 44.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1203.978718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.978718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.429832 (E_RNA) where: Base-Base interactions energy: -857.869 where: short stacking energy: -362.821 Base-Backbone interact. energy: -2.268 local terms energy: -387.293177 where: bonds (distance) C4'-P energy: -82.888 bonds (distance) P-C4' energy: -63.312 flat angles C4'-P-C4' energy: -79.861 flat angles P-C4'-P energy: -50.408 tors. eta vs tors. theta energy: -110.824 Dist. restrs. and SS energy: 43.451 (S_DIST_RNA) chem. 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: -1133.732907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.732907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.649102 (E_RNA) where: Base-Base interactions energy: -812.323 where: short stacking energy: -345.327 Base-Backbone interact. energy: -1.139 local terms energy: -366.187988 where: bonds (distance) C4'-P energy: -66.408 bonds (distance) P-C4' energy: -70.523 flat angles C4'-P-C4' energy: -77.517 flat angles P-C4'-P energy: -57.560 tors. eta vs tors. theta energy: -94.180 Dist. restrs. and SS energy: 45.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1115.201486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.201486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.672812 (E_RNA) where: Base-Base interactions energy: -807.331 where: short stacking energy: -313.299 Base-Backbone interact. energy: -0.043 local terms energy: -357.298679 where: bonds (distance) C4'-P energy: -55.704 bonds (distance) P-C4' energy: -73.296 flat angles C4'-P-C4' energy: -81.442 flat angles P-C4'-P energy: -56.961 tors. eta vs tors. theta energy: -89.895 Dist. restrs. and SS energy: 49.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1563.653815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.653815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.434457 (E_RNA) where: Base-Base interactions energy: -1103.366 where: short stacking energy: -463.453 Base-Backbone interact. energy: 1.298 local terms energy: -508.365947 where: bonds (distance) C4'-P energy: -92.047 bonds (distance) P-C4' energy: -90.071 flat angles C4'-P-C4' energy: -106.715 flat angles P-C4'-P energy: -78.431 tors. eta vs tors. theta energy: -141.101 Dist. restrs. and SS energy: 46.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1492.414753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.414753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.002398 (E_RNA) where: Base-Base interactions energy: -1029.764 where: short stacking energy: -448.289 Base-Backbone interact. energy: -3.407 local terms energy: -500.831207 where: bonds (distance) C4'-P energy: -80.195 bonds (distance) P-C4' energy: -93.949 flat angles C4'-P-C4' energy: -104.595 flat angles P-C4'-P energy: -78.888 tors. eta vs tors. theta energy: -143.203 Dist. restrs. and SS energy: 41.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1422.124629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.124629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.347155 (E_RNA) where: Base-Base interactions energy: -975.690 where: short stacking energy: -420.879 Base-Backbone interact. energy: -2.576 local terms energy: -492.081315 where: bonds (distance) C4'-P energy: -88.490 bonds (distance) P-C4' energy: -88.427 flat angles C4'-P-C4' energy: -103.668 flat angles P-C4'-P energy: -65.820 tors. eta vs tors. theta energy: -145.677 Dist. restrs. and SS energy: 48.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1388.453286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.453286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.255223 (E_RNA) where: Base-Base interactions energy: -976.654 where: short stacking energy: -407.309 Base-Backbone interact. energy: -1.742 local terms energy: -454.858656 where: bonds (distance) C4'-P energy: -79.658 bonds (distance) P-C4' energy: -82.834 flat angles C4'-P-C4' energy: -95.414 flat angles P-C4'-P energy: -61.068 tors. eta vs tors. theta energy: -135.884 Dist. restrs. and SS energy: 44.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1363.917395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.917395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.605560 (E_RNA) where: Base-Base interactions energy: -965.210 where: short stacking energy: -395.435 Base-Backbone interact. energy: -4.804 local terms energy: -437.591282 where: bonds (distance) C4'-P energy: -84.326 bonds (distance) P-C4' energy: -82.141 flat angles C4'-P-C4' energy: -90.646 flat angles P-C4'-P energy: -65.212 tors. eta vs tors. theta energy: -115.266 Dist. restrs. and SS energy: 43.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1301.293646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.293646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.745747 (E_RNA) where: Base-Base interactions energy: -918.039 where: short stacking energy: -378.683 Base-Backbone interact. energy: -1.096 local terms energy: -422.611128 where: bonds (distance) C4'-P energy: -82.859 bonds (distance) P-C4' energy: -79.604 flat angles C4'-P-C4' energy: -77.887 flat angles P-C4'-P energy: -63.751 tors. eta vs tors. theta energy: -118.509 Dist. restrs. and SS energy: 40.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1258.104097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.104097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.075717 (E_RNA) where: Base-Base interactions energy: -900.296 where: short stacking energy: -365.977 Base-Backbone interact. energy: 2.177 local terms energy: -401.956753 where: bonds (distance) C4'-P energy: -59.730 bonds (distance) P-C4' energy: -86.585 flat angles C4'-P-C4' energy: -84.994 flat angles P-C4'-P energy: -61.462 tors. eta vs tors. theta energy: -109.186 Dist. restrs. and SS energy: 41.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1196.570592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.570592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.365947 (E_RNA) where: Base-Base interactions energy: -835.599 where: short stacking energy: -341.141 Base-Backbone interact. energy: 2.444 local terms energy: -407.210681 where: bonds (distance) C4'-P energy: -69.021 bonds (distance) P-C4' energy: -95.399 flat angles C4'-P-C4' energy: -82.710 flat angles P-C4'-P energy: -46.438 tors. eta vs tors. theta energy: -113.643 Dist. restrs. and SS energy: 43.795 (S_DIST_RNA) chem. 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: -1142.888564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.888564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.246098 (E_RNA) where: Base-Base interactions energy: -787.564 where: short stacking energy: -309.760 Base-Backbone interact. energy: -1.789 local terms energy: -393.893670 where: bonds (distance) C4'-P energy: -78.900 bonds (distance) P-C4' energy: -74.623 flat angles C4'-P-C4' energy: -91.894 flat angles P-C4'-P energy: -43.163 tors. eta vs tors. theta energy: -105.315 Dist. restrs. and SS energy: 40.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1018.966866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.966866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.141812 (E_RNA) where: Base-Base interactions energy: -727.893 where: short stacking energy: -291.155 Base-Backbone interact. energy: 1.026 local terms energy: -338.274853 where: bonds (distance) C4'-P energy: -82.272 bonds (distance) P-C4' energy: -66.805 flat angles C4'-P-C4' energy: -82.281 flat angles P-C4'-P energy: -44.286 tors. eta vs tors. theta energy: -62.631 Dist. restrs. and SS energy: 46.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1547.178999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.178999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.350283 (E_RNA) where: Base-Base interactions energy: -1097.028 where: short stacking energy: -453.425 Base-Backbone interact. energy: -1.035 local terms energy: -493.287669 where: bonds (distance) C4'-P energy: -94.352 bonds (distance) P-C4' energy: -82.990 flat angles C4'-P-C4' energy: -107.910 flat angles P-C4'-P energy: -75.329 tors. eta vs tors. theta energy: -132.708 Dist. restrs. and SS energy: 44.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1485.078699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.078699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.716779 (E_RNA) where: Base-Base interactions energy: -1032.212 where: short stacking energy: -447.686 Base-Backbone interact. energy: 0.379 local terms energy: -496.884336 where: bonds (distance) C4'-P energy: -93.716 bonds (distance) P-C4' energy: -95.523 flat angles C4'-P-C4' energy: -91.935 flat angles P-C4'-P energy: -76.390 tors. eta vs tors. theta energy: -139.321 Dist. restrs. and SS energy: 43.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1437.280841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.280841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.536854 (E_RNA) where: Base-Base interactions energy: -998.652 where: short stacking energy: -438.838 Base-Backbone interact. energy: -1.658 local terms energy: -482.227151 where: bonds (distance) C4'-P energy: -81.184 bonds (distance) P-C4' energy: -93.801 flat angles C4'-P-C4' energy: -101.649 flat angles P-C4'-P energy: -66.936 tors. eta vs tors. theta energy: -138.656 Dist. restrs. and SS energy: 45.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1378.614119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.614119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.114648 (E_RNA) where: Base-Base interactions energy: -967.081 where: short stacking energy: -424.868 Base-Backbone interact. energy: -2.228 local terms energy: -455.805915 where: bonds (distance) C4'-P energy: -65.536 bonds (distance) P-C4' energy: -75.460 flat angles C4'-P-C4' energy: -106.419 flat angles P-C4'-P energy: -76.761 tors. eta vs tors. theta energy: -131.629 Dist. restrs. and SS energy: 46.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1376.893294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.893294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.634689 (E_RNA) where: Base-Base interactions energy: -969.486 where: short stacking energy: -411.755 Base-Backbone interact. energy: -0.730 local terms energy: -452.418214 where: bonds (distance) C4'-P energy: -72.748 bonds (distance) P-C4' energy: -83.357 flat angles C4'-P-C4' energy: -102.708 flat angles P-C4'-P energy: -59.269 tors. eta vs tors. theta energy: -134.336 Dist. restrs. and SS energy: 45.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1331.523175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.523175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.603591 (E_RNA) where: Base-Base interactions energy: -929.338 where: short stacking energy: -379.240 Base-Backbone interact. energy: -0.990 local terms energy: -449.276348 where: bonds (distance) C4'-P energy: -74.462 bonds (distance) P-C4' energy: -83.462 flat angles C4'-P-C4' energy: -94.407 flat angles P-C4'-P energy: -67.506 tors. eta vs tors. theta energy: -129.439 Dist. restrs. and SS energy: 48.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1267.832236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.832236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.140505 (E_RNA) where: Base-Base interactions energy: -907.675 where: short stacking energy: -379.663 Base-Backbone interact. energy: -1.017 local terms energy: -405.448294 where: bonds (distance) C4'-P energy: -72.597 bonds (distance) P-C4' energy: -65.497 flat angles C4'-P-C4' energy: -92.505 flat angles P-C4'-P energy: -63.489 tors. eta vs tors. theta energy: -111.361 Dist. restrs. and SS energy: 46.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1199.373283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.373283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.926486 (E_RNA) where: Base-Base interactions energy: -862.318 where: short stacking energy: -361.221 Base-Backbone interact. energy: -0.935 local terms energy: -377.673440 where: bonds (distance) C4'-P energy: -58.455 bonds (distance) P-C4' energy: -82.393 flat angles C4'-P-C4' energy: -87.504 flat angles P-C4'-P energy: -48.376 tors. eta vs tors. theta energy: -100.945 Dist. restrs. and SS energy: 41.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1178.038403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.038403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.654265 (E_RNA) where: Base-Base interactions energy: -840.484 where: short stacking energy: -337.335 Base-Backbone interact. energy: -0.581 local terms energy: -377.589414 where: bonds (distance) C4'-P energy: -62.744 bonds (distance) P-C4' energy: -74.958 flat angles C4'-P-C4' energy: -74.002 flat angles P-C4'-P energy: -54.133 tors. eta vs tors. theta energy: -111.753 Dist. restrs. and SS energy: 40.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1062.423390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.423390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.929609 (E_RNA) where: Base-Base interactions energy: -786.325 where: short stacking energy: -315.363 Base-Backbone interact. energy: -0.329 local terms energy: -327.275436 where: bonds (distance) C4'-P energy: -63.439 bonds (distance) P-C4' energy: -64.379 flat angles C4'-P-C4' energy: -73.323 flat angles P-C4'-P energy: -43.083 tors. eta vs tors. theta energy: -83.052 Dist. restrs. and SS energy: 51.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1572.678260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.678260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.135207 (E_RNA) where: Base-Base interactions energy: -1081.593 where: short stacking energy: -459.689 Base-Backbone interact. energy: -0.113 local terms energy: -534.429060 where: bonds (distance) C4'-P energy: -88.754 bonds (distance) P-C4' energy: -98.759 flat angles C4'-P-C4' energy: -115.025 flat angles P-C4'-P energy: -84.736 tors. eta vs tors. theta energy: -147.155 Dist. restrs. and SS energy: 43.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1454.015530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.015530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.837086 (E_RNA) where: Base-Base interactions energy: -1025.334 where: short stacking energy: -428.993 Base-Backbone interact. energy: -0.762 local terms energy: -475.740766 where: bonds (distance) C4'-P energy: -82.725 bonds (distance) P-C4' energy: -92.970 flat angles C4'-P-C4' energy: -102.516 flat angles P-C4'-P energy: -74.238 tors. eta vs tors. theta energy: -123.292 Dist. restrs. and SS energy: 47.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1451.329279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.329279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.611583 (E_RNA) where: Base-Base interactions energy: -1015.934 where: short stacking energy: -433.384 Base-Backbone interact. energy: -2.097 local terms energy: -478.580217 where: bonds (distance) C4'-P energy: -96.979 bonds (distance) P-C4' energy: -86.190 flat angles C4'-P-C4' energy: -97.519 flat angles P-C4'-P energy: -70.687 tors. eta vs tors. theta energy: -127.204 Dist. restrs. and SS energy: 45.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1385.449250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.449250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.788771 (E_RNA) where: Base-Base interactions energy: -981.705 where: short stacking energy: -414.680 Base-Backbone interact. energy: -1.238 local terms energy: -448.845824 where: bonds (distance) C4'-P energy: -77.551 bonds (distance) P-C4' energy: -83.597 flat angles C4'-P-C4' energy: -92.340 flat angles P-C4'-P energy: -67.138 tors. eta vs tors. theta energy: -128.220 Dist. restrs. and SS energy: 46.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1332.812380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.812380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.233762 (E_RNA) where: Base-Base interactions energy: -947.039 where: short stacking energy: -408.693 Base-Backbone interact. energy: -1.470 local terms energy: -424.724329 where: bonds (distance) C4'-P energy: -79.756 bonds (distance) P-C4' energy: -74.242 flat angles C4'-P-C4' energy: -94.118 flat angles P-C4'-P energy: -50.162 tors. eta vs tors. theta energy: -126.446 Dist. restrs. and SS energy: 40.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1324.089865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.089865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.397922 (E_RNA) where: Base-Base interactions energy: -932.619 where: short stacking energy: -394.827 Base-Backbone interact. energy: 1.771 local terms energy: -434.549774 where: bonds (distance) C4'-P energy: -89.988 bonds (distance) P-C4' energy: -85.358 flat angles C4'-P-C4' energy: -93.116 flat angles P-C4'-P energy: -52.372 tors. eta vs tors. theta energy: -113.715 Dist. restrs. and SS energy: 41.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1267.134109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.134109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.757069 (E_RNA) where: Base-Base interactions energy: -922.503 where: short stacking energy: -384.567 Base-Backbone interact. energy: -1.288 local terms energy: -390.965951 where: bonds (distance) C4'-P energy: -62.971 bonds (distance) P-C4' energy: -84.351 flat angles C4'-P-C4' energy: -84.242 flat angles P-C4'-P energy: -45.716 tors. eta vs tors. theta energy: -113.686 Dist. restrs. and SS energy: 47.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1167.291273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.291273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.762804 (E_RNA) where: Base-Base interactions energy: -845.366 where: short stacking energy: -341.019 Base-Backbone interact. energy: 1.114 local terms energy: -368.510576 where: bonds (distance) C4'-P energy: -56.179 bonds (distance) P-C4' energy: -76.906 flat angles C4'-P-C4' energy: -77.491 flat angles P-C4'-P energy: -57.228 tors. eta vs tors. theta energy: -100.707 Dist. restrs. and SS energy: 45.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1185.416050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.416050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.406690 (E_RNA) where: Base-Base interactions energy: -846.935 where: short stacking energy: -338.930 Base-Backbone interact. energy: 4.394 local terms energy: -388.865265 where: bonds (distance) C4'-P energy: -77.357 bonds (distance) P-C4' energy: -79.646 flat angles C4'-P-C4' energy: -81.993 flat angles P-C4'-P energy: -53.237 tors. eta vs tors. theta energy: -96.633 Dist. restrs. and SS energy: 45.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1062.552657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.552657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.900254 (E_RNA) where: Base-Base interactions energy: -751.300 where: short stacking energy: -314.365 Base-Backbone interact. energy: -0.428 local terms energy: -357.172189 where: bonds (distance) C4'-P energy: -71.988 bonds (distance) P-C4' energy: -86.630 flat angles C4'-P-C4' energy: -71.651 flat angles P-C4'-P energy: -41.602 tors. eta vs tors. theta energy: -85.300 Dist. restrs. and SS energy: 46.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1572.032887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.032887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.599814 (E_RNA) where: Base-Base interactions energy: -1092.616 where: short stacking energy: -469.693 Base-Backbone interact. energy: -2.056 local terms energy: -516.927240 where: bonds (distance) C4'-P energy: -91.740 bonds (distance) P-C4' energy: -95.599 flat angles C4'-P-C4' energy: -101.208 flat angles P-C4'-P energy: -78.098 tors. eta vs tors. theta energy: -150.283 Dist. restrs. and SS energy: 39.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1465.089794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.089794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.020157 (E_RNA) where: Base-Base interactions energy: -1026.764 where: short stacking energy: -448.802 Base-Backbone interact. energy: 1.140 local terms energy: -483.396204 where: bonds (distance) C4'-P energy: -82.164 bonds (distance) P-C4' energy: -94.146 flat angles C4'-P-C4' energy: -101.970 flat angles P-C4'-P energy: -65.622 tors. eta vs tors. theta energy: -139.494 Dist. restrs. and SS energy: 43.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1442.771499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.771499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.926893 (E_RNA) where: Base-Base interactions energy: -999.082 where: short stacking energy: -431.550 Base-Backbone interact. energy: -1.891 local terms energy: -485.953753 where: bonds (distance) C4'-P energy: -84.232 bonds (distance) P-C4' energy: -96.252 flat angles C4'-P-C4' energy: -103.624 flat angles P-C4'-P energy: -68.698 tors. eta vs tors. theta energy: -133.148 Dist. restrs. and SS energy: 44.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1397.484722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.484722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.588594 (E_RNA) where: Base-Base interactions energy: -965.481 where: short stacking energy: -407.824 Base-Backbone interact. energy: -2.935 local terms energy: -471.172025 where: bonds (distance) C4'-P energy: -88.946 bonds (distance) P-C4' energy: -87.909 flat angles C4'-P-C4' energy: -99.988 flat angles P-C4'-P energy: -68.694 tors. eta vs tors. theta energy: -125.635 Dist. restrs. and SS energy: 42.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1350.532314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.532314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.568829 (E_RNA) where: Base-Base interactions energy: -961.271 where: short stacking energy: -410.700 Base-Backbone interact. energy: 0.456 local terms energy: -436.753758 where: bonds (distance) C4'-P energy: -65.988 bonds (distance) P-C4' energy: -79.300 flat angles C4'-P-C4' energy: -98.938 flat angles P-C4'-P energy: -59.089 tors. eta vs tors. theta energy: -133.440 Dist. restrs. and SS energy: 47.037 (S_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: 464 Temperature: 1.150000 Total energy: -1316.006701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.006701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.339528 (E_RNA) where: Base-Base interactions energy: -918.232 where: short stacking energy: -379.589 Base-Backbone interact. energy: -0.888 local terms energy: -440.219171 where: bonds (distance) C4'-P energy: -80.937 bonds (distance) P-C4' energy: -87.198 flat angles C4'-P-C4' energy: -104.158 flat angles P-C4'-P energy: -62.484 tors. eta vs tors. theta energy: -105.441 Dist. restrs. and SS energy: 43.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1275.934537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.934537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.177292 (E_RNA) where: Base-Base interactions energy: -904.660 where: short stacking energy: -376.058 Base-Backbone interact. energy: 1.730 local terms energy: -419.247214 where: bonds (distance) C4'-P energy: -73.751 bonds (distance) P-C4' energy: -90.669 flat angles C4'-P-C4' energy: -81.846 flat angles P-C4'-P energy: -60.710 tors. eta vs tors. theta energy: -112.271 Dist. restrs. and SS energy: 46.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1177.539415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.539415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.579491 (E_RNA) where: Base-Base interactions energy: -824.145 where: short stacking energy: -330.981 Base-Backbone interact. energy: -0.071 local terms energy: -395.364232 where: bonds (distance) C4'-P energy: -79.310 bonds (distance) P-C4' energy: -77.031 flat angles C4'-P-C4' energy: -84.556 flat angles P-C4'-P energy: -51.976 tors. eta vs tors. theta energy: -102.491 Dist. restrs. and SS energy: 42.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1098.839370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.839370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.524823 (E_RNA) where: Base-Base interactions energy: -776.215 where: short stacking energy: -310.509 Base-Backbone interact. energy: 2.365 local terms energy: -364.674583 where: bonds (distance) C4'-P energy: -71.822 bonds (distance) P-C4' energy: -71.290 flat angles C4'-P-C4' energy: -80.225 flat angles P-C4'-P energy: -50.979 tors. eta vs tors. theta energy: -90.359 Dist. restrs. and SS energy: 39.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1058.282205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.282205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.022212 (E_RNA) where: Base-Base interactions energy: -750.923 where: short stacking energy: -297.916 Base-Backbone interact. energy: -0.993 local terms energy: -350.105523 where: bonds (distance) C4'-P energy: -69.641 bonds (distance) P-C4' energy: -70.181 flat angles C4'-P-C4' energy: -67.536 flat angles P-C4'-P energy: -48.048 tors. eta vs tors. theta energy: -94.699 Dist. restrs. and SS energy: 43.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1557.038413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.038413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.682093 (E_RNA) where: Base-Base interactions energy: -1090.359 where: short stacking energy: -449.711 Base-Backbone interact. energy: -2.764 local terms energy: -506.558712 where: bonds (distance) C4'-P energy: -84.342 bonds (distance) P-C4' energy: -101.982 flat angles C4'-P-C4' energy: -98.686 flat angles P-C4'-P energy: -76.886 tors. eta vs tors. theta energy: -144.663 Dist. restrs. and SS energy: 42.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1474.327253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.327253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.174240 (E_RNA) where: Base-Base interactions energy: -1031.921 where: short stacking energy: -445.765 Base-Backbone interact. energy: -1.385 local terms energy: -489.867812 where: bonds (distance) C4'-P energy: -96.755 bonds (distance) P-C4' energy: -79.437 flat angles C4'-P-C4' energy: -97.474 flat angles P-C4'-P energy: -73.567 tors. eta vs tors. theta energy: -142.635 Dist. restrs. and SS energy: 48.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1463.353611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.353611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.504027 (E_RNA) where: Base-Base interactions energy: -1023.200 where: short stacking energy: -444.038 Base-Backbone interact. energy: -1.390 local terms energy: -479.913751 where: bonds (distance) C4'-P energy: -84.458 bonds (distance) P-C4' energy: -92.393 flat angles C4'-P-C4' energy: -105.713 flat angles P-C4'-P energy: -63.672 tors. eta vs tors. theta energy: -133.679 Dist. restrs. and SS energy: 41.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1390.634879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.634879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.208801 (E_RNA) where: Base-Base interactions energy: -964.714 where: short stacking energy: -421.828 Base-Backbone interact. energy: -1.051 local terms energy: -469.443786 where: bonds (distance) C4'-P energy: -104.290 bonds (distance) P-C4' energy: -79.836 flat angles C4'-P-C4' energy: -101.212 flat angles P-C4'-P energy: -49.304 tors. eta vs tors. theta energy: -134.802 Dist. restrs. and SS energy: 44.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1338.885146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.885146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.489613 (E_RNA) where: Base-Base interactions energy: -939.078 where: short stacking energy: -386.172 Base-Backbone interact. energy: -0.057 local terms energy: -440.354280 where: bonds (distance) C4'-P energy: -82.632 bonds (distance) P-C4' energy: -79.259 flat angles C4'-P-C4' energy: -96.598 flat angles P-C4'-P energy: -54.995 tors. eta vs tors. theta energy: -126.870 Dist. restrs. and SS energy: 40.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1288.003138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.003138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.705453 (E_RNA) where: Base-Base interactions energy: -906.578 where: short stacking energy: -368.238 Base-Backbone interact. energy: -1.552 local terms energy: -419.575839 where: bonds (distance) C4'-P energy: -82.344 bonds (distance) P-C4' energy: -78.260 flat angles C4'-P-C4' energy: -88.753 flat angles P-C4'-P energy: -60.574 tors. eta vs tors. theta energy: -109.645 Dist. restrs. and SS energy: 39.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1238.651389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.651389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.863680 (E_RNA) where: Base-Base interactions energy: -874.738 where: short stacking energy: -366.846 Base-Backbone interact. energy: -1.666 local terms energy: -407.459739 where: bonds (distance) C4'-P energy: -81.164 bonds (distance) P-C4' energy: -83.383 flat angles C4'-P-C4' energy: -77.441 flat angles P-C4'-P energy: -56.368 tors. eta vs tors. theta energy: -109.105 Dist. restrs. and SS energy: 45.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1166.745549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.745549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.873767 (E_RNA) where: Base-Base interactions energy: -836.216 where: short stacking energy: -350.971 Base-Backbone interact. energy: -0.007 local terms energy: -366.651275 where: bonds (distance) C4'-P energy: -70.123 bonds (distance) P-C4' energy: -72.554 flat angles C4'-P-C4' energy: -71.387 flat angles P-C4'-P energy: -53.836 tors. eta vs tors. theta energy: -98.752 Dist. restrs. and SS energy: 36.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1114.960428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.960428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.158497 (E_RNA) where: Base-Base interactions energy: -820.760 where: short stacking energy: -329.429 Base-Backbone interact. energy: -0.224 local terms energy: -335.174344 where: bonds (distance) C4'-P energy: -49.107 bonds (distance) P-C4' energy: -55.003 flat angles C4'-P-C4' energy: -83.992 flat angles P-C4'-P energy: -48.085 tors. eta vs tors. theta energy: -98.988 Dist. restrs. and SS energy: 41.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1039.924658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.924658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.932166 (E_RNA) where: Base-Base interactions energy: -751.216 where: short stacking energy: -305.207 Base-Backbone interact. energy: -2.830 local terms energy: -337.886576 where: bonds (distance) C4'-P energy: -57.646 bonds (distance) P-C4' energy: -64.943 flat angles C4'-P-C4' energy: -76.309 flat angles P-C4'-P energy: -61.910 tors. eta vs tors. theta energy: -77.078 Dist. restrs. and SS energy: 52.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1559.476663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.476663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.142386 (E_RNA) where: Base-Base interactions energy: -1086.742 where: short stacking energy: -460.036 Base-Backbone interact. energy: -1.161 local terms energy: -512.238824 where: bonds (distance) C4'-P energy: -100.607 bonds (distance) P-C4' energy: -90.065 flat angles C4'-P-C4' energy: -112.529 flat angles P-C4'-P energy: -69.299 tors. eta vs tors. theta energy: -139.739 Dist. restrs. and SS energy: 40.666 (S_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: 466 Temperature: 0.950000 Total energy: -1465.577957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.577957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.590534 (E_RNA) where: Base-Base interactions energy: -1026.867 where: short stacking energy: -445.607 Base-Backbone interact. energy: -1.806 local terms energy: -485.917092 where: bonds (distance) C4'-P energy: -88.156 bonds (distance) P-C4' energy: -86.140 flat angles C4'-P-C4' energy: -107.229 flat angles P-C4'-P energy: -69.219 tors. eta vs tors. theta energy: -135.174 Dist. restrs. and SS energy: 49.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1436.785875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.785875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.065232 (E_RNA) where: Base-Base interactions energy: -1021.011 where: short stacking energy: -437.300 Base-Backbone interact. energy: -0.079 local terms energy: -459.975946 where: bonds (distance) C4'-P energy: -78.446 bonds (distance) P-C4' energy: -74.105 flat angles C4'-P-C4' energy: -100.987 flat angles P-C4'-P energy: -78.124 tors. eta vs tors. theta energy: -128.313 Dist. restrs. and SS energy: 44.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1399.977827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.977827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.176469 (E_RNA) where: Base-Base interactions energy: -970.312 where: short stacking energy: -430.632 Base-Backbone interact. energy: -1.060 local terms energy: -476.805425 where: bonds (distance) C4'-P energy: -82.106 bonds (distance) P-C4' energy: -88.207 flat angles C4'-P-C4' energy: -101.520 flat angles P-C4'-P energy: -73.404 tors. eta vs tors. theta energy: -131.569 Dist. restrs. and SS energy: 48.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1332.004423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.004423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.210397 (E_RNA) where: Base-Base interactions energy: -920.801 where: short stacking energy: -393.140 Base-Backbone interact. energy: -2.230 local terms energy: -450.179730 where: bonds (distance) C4'-P energy: -85.469 bonds (distance) P-C4' energy: -90.615 flat angles C4'-P-C4' energy: -87.219 flat angles P-C4'-P energy: -65.060 tors. eta vs tors. theta energy: -121.817 Dist. restrs. and SS energy: 41.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1310.493827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.493827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.447974 (E_RNA) where: Base-Base interactions energy: -931.661 where: short stacking energy: -398.573 Base-Backbone interact. energy: 1.512 local terms energy: -422.298935 where: bonds (distance) C4'-P energy: -69.205 bonds (distance) P-C4' energy: -78.258 flat angles C4'-P-C4' energy: -92.843 flat angles P-C4'-P energy: -58.675 tors. eta vs tors. theta energy: -123.318 Dist. restrs. and SS energy: 41.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1213.413061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.413061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.565190 (E_RNA) where: Base-Base interactions energy: -819.506 where: short stacking energy: -353.361 Base-Backbone interact. energy: 0.784 local terms energy: -434.843696 where: bonds (distance) C4'-P energy: -91.915 bonds (distance) P-C4' energy: -87.438 flat angles C4'-P-C4' energy: -87.404 flat angles P-C4'-P energy: -60.214 tors. eta vs tors. theta energy: -107.873 Dist. restrs. and SS energy: 40.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1175.262883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.262883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.068546 (E_RNA) where: Base-Base interactions energy: -847.602 where: short stacking energy: -339.223 Base-Backbone interact. energy: -0.513 local terms energy: -370.953626 where: bonds (distance) C4'-P energy: -72.698 bonds (distance) P-C4' energy: -75.189 flat angles C4'-P-C4' energy: -78.053 flat angles P-C4'-P energy: -58.193 tors. eta vs tors. theta energy: -86.821 Dist. restrs. and SS energy: 43.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1167.729019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.729019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.380652 (E_RNA) where: Base-Base interactions energy: -837.602 where: short stacking energy: -365.559 Base-Backbone interact. energy: -0.882 local terms energy: -371.897023 where: bonds (distance) C4'-P energy: -54.822 bonds (distance) P-C4' energy: -92.941 flat angles C4'-P-C4' energy: -72.290 flat angles P-C4'-P energy: -51.681 tors. eta vs tors. theta energy: -100.164 Dist. restrs. and SS energy: 42.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1060.726161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.726161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.345445 (E_RNA) where: Base-Base interactions energy: -753.534 where: short stacking energy: -318.527 Base-Backbone interact. energy: -2.971 local terms energy: -358.840165 where: bonds (distance) C4'-P energy: -75.810 bonds (distance) P-C4' energy: -74.975 flat angles C4'-P-C4' energy: -74.193 flat angles P-C4'-P energy: -48.582 tors. eta vs tors. theta energy: -85.281 Dist. restrs. and SS energy: 54.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1580.617627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.617627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.065249 (E_RNA) where: Base-Base interactions energy: -1106.898 where: short stacking energy: -458.124 Base-Backbone interact. energy: -1.136 local terms energy: -515.031158 where: bonds (distance) C4'-P energy: -97.543 bonds (distance) P-C4' energy: -94.950 flat angles C4'-P-C4' energy: -112.238 flat angles P-C4'-P energy: -62.169 tors. eta vs tors. theta energy: -148.131 Dist. restrs. and SS energy: 42.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1461.623166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.623166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.770381 (E_RNA) where: Base-Base interactions energy: -1014.691 where: short stacking energy: -432.322 Base-Backbone interact. energy: -3.193 local terms energy: -490.885872 where: bonds (distance) C4'-P energy: -81.058 bonds (distance) P-C4' energy: -100.179 flat angles C4'-P-C4' energy: -94.441 flat angles P-C4'-P energy: -76.597 tors. eta vs tors. theta energy: -138.611 Dist. restrs. and SS energy: 47.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1413.932720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.932720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.509088 (E_RNA) where: Base-Base interactions energy: -991.685 where: short stacking energy: -424.419 Base-Backbone interact. energy: 1.308 local terms energy: -470.131647 where: bonds (distance) C4'-P energy: -89.380 bonds (distance) P-C4' energy: -76.142 flat angles C4'-P-C4' energy: -103.955 flat angles P-C4'-P energy: -75.936 tors. eta vs tors. theta energy: -124.718 Dist. restrs. and SS energy: 46.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1415.932640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.932640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.386213 (E_RNA) where: Base-Base interactions energy: -1011.752 where: short stacking energy: -448.717 Base-Backbone interact. energy: -0.414 local terms energy: -447.219522 where: bonds (distance) C4'-P energy: -74.193 bonds (distance) P-C4' energy: -87.994 flat angles C4'-P-C4' energy: -81.175 flat angles P-C4'-P energy: -65.877 tors. eta vs tors. theta energy: -137.981 Dist. restrs. and SS energy: 43.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1346.517895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.517895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.746412 (E_RNA) where: Base-Base interactions energy: -953.521 where: short stacking energy: -404.269 Base-Backbone interact. energy: -2.219 local terms energy: -433.006990 where: bonds (distance) C4'-P energy: -87.246 bonds (distance) P-C4' energy: -89.284 flat angles C4'-P-C4' energy: -88.526 flat angles P-C4'-P energy: -48.371 tors. eta vs tors. theta energy: -119.580 Dist. restrs. and SS energy: 42.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1302.059281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.059281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.760211 (E_RNA) where: Base-Base interactions energy: -931.395 where: short stacking energy: -387.646 Base-Backbone interact. energy: 0.232 local terms energy: -413.597222 where: bonds (distance) C4'-P energy: -78.327 bonds (distance) P-C4' energy: -71.986 flat angles C4'-P-C4' energy: -94.458 flat angles P-C4'-P energy: -47.325 tors. eta vs tors. theta energy: -121.502 Dist. restrs. and SS energy: 42.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1230.273151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.273151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.264721 (E_RNA) where: Base-Base interactions energy: -854.735 where: short stacking energy: -356.441 Base-Backbone interact. energy: 1.133 local terms energy: -422.662366 where: bonds (distance) C4'-P energy: -80.241 bonds (distance) P-C4' energy: -81.542 flat angles C4'-P-C4' energy: -88.735 flat angles P-C4'-P energy: -63.717 tors. eta vs tors. theta energy: -108.428 Dist. restrs. and SS energy: 45.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1193.273909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.273909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.902058 (E_RNA) where: Base-Base interactions energy: -843.171 where: short stacking energy: -355.088 Base-Backbone interact. energy: -0.322 local terms energy: -393.409278 where: bonds (distance) C4'-P energy: -76.711 bonds (distance) P-C4' energy: -71.149 flat angles C4'-P-C4' energy: -82.648 flat angles P-C4'-P energy: -54.624 tors. eta vs tors. theta energy: -108.277 Dist. restrs. and SS energy: 43.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1124.471704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.471704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.616618 (E_RNA) where: Base-Base interactions energy: -804.721 where: short stacking energy: -337.256 Base-Backbone interact. energy: 2.314 local terms energy: -365.209756 where: bonds (distance) C4'-P energy: -70.904 bonds (distance) P-C4' energy: -79.774 flat angles C4'-P-C4' energy: -81.123 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -105.621 Dist. restrs. and SS energy: 43.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1060.427862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.427862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.145503 (E_RNA) where: Base-Base interactions energy: -777.498 where: short stacking energy: -302.019 Base-Backbone interact. energy: -1.169 local terms energy: -331.477792 where: bonds (distance) C4'-P energy: -79.254 bonds (distance) P-C4' energy: -69.787 flat angles C4'-P-C4' energy: -64.421 flat angles P-C4'-P energy: -49.495 tors. eta vs tors. theta energy: -68.520 Dist. restrs. and SS energy: 49.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1566.784004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.784004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.426549 (E_RNA) where: Base-Base interactions energy: -1122.985 where: short stacking energy: -483.606 Base-Backbone interact. energy: -2.034 local terms energy: -488.406998 where: bonds (distance) C4'-P energy: -85.321 bonds (distance) P-C4' energy: -85.222 flat angles C4'-P-C4' energy: -106.661 flat angles P-C4'-P energy: -70.467 tors. eta vs tors. theta energy: -140.736 Dist. restrs. and SS energy: 46.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1449.037827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.037827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.329044 (E_RNA) where: Base-Base interactions energy: -1006.562 where: short stacking energy: -429.244 Base-Backbone interact. energy: -2.183 local terms energy: -488.584119 where: bonds (distance) C4'-P energy: -88.865 bonds (distance) P-C4' energy: -89.699 flat angles C4'-P-C4' energy: -106.151 flat angles P-C4'-P energy: -69.597 tors. eta vs tors. theta energy: -134.272 Dist. restrs. and SS energy: 48.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1430.321592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.321592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.885132 (E_RNA) where: Base-Base interactions energy: -1007.877 where: short stacking energy: -425.176 Base-Backbone interact. energy: -1.188 local terms energy: -465.820060 where: bonds (distance) C4'-P energy: -79.704 bonds (distance) P-C4' energy: -77.817 flat angles C4'-P-C4' energy: -111.916 flat angles P-C4'-P energy: -68.464 tors. eta vs tors. theta energy: -127.918 Dist. restrs. and SS energy: 44.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1367.375130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.375130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.594909 (E_RNA) where: Base-Base interactions energy: -969.888 where: short stacking energy: -424.313 Base-Backbone interact. energy: -1.114 local terms energy: -442.592958 where: bonds (distance) C4'-P energy: -82.596 bonds (distance) P-C4' energy: -73.211 flat angles C4'-P-C4' energy: -94.931 flat angles P-C4'-P energy: -55.069 tors. eta vs tors. theta energy: -136.787 Dist. restrs. and SS energy: 46.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1361.637081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.637081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.451994 (E_RNA) where: Base-Base interactions energy: -938.802 where: short stacking energy: -397.090 Base-Backbone interact. energy: -0.092 local terms energy: -465.557257 where: bonds (distance) C4'-P energy: -81.108 bonds (distance) P-C4' energy: -89.808 flat angles C4'-P-C4' energy: -98.195 flat angles P-C4'-P energy: -67.667 tors. eta vs tors. theta energy: -128.779 Dist. restrs. and SS energy: 42.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1310.747506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.747506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.431055 (E_RNA) where: Base-Base interactions energy: -924.089 where: short stacking energy: -379.594 Base-Backbone interact. energy: -2.024 local terms energy: -424.318284 where: bonds (distance) C4'-P energy: -74.120 bonds (distance) P-C4' energy: -82.483 flat angles C4'-P-C4' energy: -94.928 flat angles P-C4'-P energy: -57.281 tors. eta vs tors. theta energy: -115.506 Dist. restrs. and SS energy: 39.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1230.570157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.570157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.070761 (E_RNA) where: Base-Base interactions energy: -897.107 where: short stacking energy: -352.542 Base-Backbone interact. energy: -1.361 local terms energy: -381.603242 where: bonds (distance) C4'-P energy: -61.809 bonds (distance) P-C4' energy: -85.999 flat angles C4'-P-C4' energy: -86.189 flat angles P-C4'-P energy: -47.074 tors. eta vs tors. theta energy: -100.532 Dist. restrs. and SS energy: 49.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1186.314951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.314951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.435386 (E_RNA) where: Base-Base interactions energy: -824.870 where: short stacking energy: -347.039 Base-Backbone interact. energy: -1.636 local terms energy: -404.929007 where: bonds (distance) C4'-P energy: -71.587 bonds (distance) P-C4' energy: -76.808 flat angles C4'-P-C4' energy: -85.679 flat angles P-C4'-P energy: -65.385 tors. eta vs tors. theta energy: -105.470 Dist. restrs. and SS energy: 45.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1122.291954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.291954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.372891 (E_RNA) where: Base-Base interactions energy: -764.681 where: short stacking energy: -323.527 Base-Backbone interact. energy: -0.352 local terms energy: -397.339981 where: bonds (distance) C4'-P energy: -78.512 bonds (distance) P-C4' energy: -71.405 flat angles C4'-P-C4' energy: -87.374 flat angles P-C4'-P energy: -60.411 tors. eta vs tors. theta energy: -99.638 Dist. restrs. and SS energy: 40.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1074.559277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.559277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.468874 (E_RNA) where: Base-Base interactions energy: -771.203 where: short stacking energy: -330.752 Base-Backbone interact. energy: -0.740 local terms energy: -355.525860 where: bonds (distance) C4'-P energy: -71.440 bonds (distance) P-C4' energy: -75.636 flat angles C4'-P-C4' energy: -84.074 flat angles P-C4'-P energy: -40.842 tors. eta vs tors. theta energy: -83.534 Dist. restrs. and SS energy: 52.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1550.357334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.357334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.586527 (E_RNA) where: Base-Base interactions energy: -1103.073 where: short stacking energy: -470.681 Base-Backbone interact. energy: 0.102 local terms energy: -495.615931 where: bonds (distance) C4'-P energy: -86.007 bonds (distance) P-C4' energy: -82.106 flat angles C4'-P-C4' energy: -102.938 flat angles P-C4'-P energy: -78.587 tors. eta vs tors. theta energy: -145.979 Dist. restrs. and SS energy: 48.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1459.490904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.490904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.200268 (E_RNA) where: Base-Base interactions energy: -1017.058 where: short stacking energy: -432.205 Base-Backbone interact. energy: -0.764 local terms energy: -484.377996 where: bonds (distance) C4'-P energy: -85.982 bonds (distance) P-C4' energy: -89.584 flat angles C4'-P-C4' energy: -102.254 flat angles P-C4'-P energy: -72.801 tors. eta vs tors. theta energy: -133.757 Dist. restrs. and SS energy: 42.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1433.994529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.994529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.144250 (E_RNA) where: Base-Base interactions energy: -996.864 where: short stacking energy: -433.010 Base-Backbone interact. energy: 0.987 local terms energy: -479.267782 where: bonds (distance) C4'-P energy: -87.924 bonds (distance) P-C4' energy: -88.008 flat angles C4'-P-C4' energy: -98.781 flat angles P-C4'-P energy: -66.232 tors. eta vs tors. theta energy: -138.324 Dist. restrs. and SS energy: 41.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1381.671922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.671922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.671006 (E_RNA) where: Base-Base interactions energy: -957.020 where: short stacking energy: -394.456 Base-Backbone interact. energy: -3.746 local terms energy: -467.905074 where: bonds (distance) C4'-P energy: -77.305 bonds (distance) P-C4' energy: -87.404 flat angles C4'-P-C4' energy: -107.770 flat angles P-C4'-P energy: -69.684 tors. eta vs tors. theta energy: -125.742 Dist. restrs. and SS energy: 46.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1350.788938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.788938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.558830 (E_RNA) where: Base-Base interactions energy: -964.736 where: short stacking energy: -415.487 Base-Backbone interact. energy: -1.329 local terms energy: -428.493754 where: bonds (distance) C4'-P energy: -73.806 bonds (distance) P-C4' energy: -71.835 flat angles C4'-P-C4' energy: -92.879 flat angles P-C4'-P energy: -60.262 tors. eta vs tors. theta energy: -129.712 Dist. restrs. and SS energy: 43.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1303.279649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.279649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.668954 (E_RNA) where: Base-Base interactions energy: -921.977 where: short stacking energy: -376.301 Base-Backbone interact. energy: -1.455 local terms energy: -426.237847 where: bonds (distance) C4'-P energy: -73.393 bonds (distance) P-C4' energy: -82.368 flat angles C4'-P-C4' energy: -99.818 flat angles P-C4'-P energy: -60.235 tors. eta vs tors. theta energy: -110.424 Dist. restrs. and SS energy: 46.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1233.260815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.260815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.100767 (E_RNA) where: Base-Base interactions energy: -868.682 where: short stacking energy: -366.207 Base-Backbone interact. energy: -1.223 local terms energy: -408.195249 where: bonds (distance) C4'-P energy: -90.106 bonds (distance) P-C4' energy: -72.252 flat angles C4'-P-C4' energy: -84.276 flat angles P-C4'-P energy: -58.784 tors. eta vs tors. theta energy: -102.778 Dist. restrs. and SS energy: 44.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1175.772956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.772956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.088645 (E_RNA) where: Base-Base interactions energy: -853.353 where: short stacking energy: -351.103 Base-Backbone interact. energy: 3.177 local terms energy: -366.912778 where: bonds (distance) C4'-P energy: -71.981 bonds (distance) P-C4' energy: -74.693 flat angles C4'-P-C4' energy: -86.917 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -98.686 Dist. restrs. and SS energy: 41.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1100.253081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.253081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.172847 (E_RNA) where: Base-Base interactions energy: -780.428 where: short stacking energy: -334.982 Base-Backbone interact. energy: 1.154 local terms energy: -366.899261 where: bonds (distance) C4'-P energy: -60.902 bonds (distance) P-C4' energy: -74.277 flat angles C4'-P-C4' energy: -80.158 flat angles P-C4'-P energy: -52.192 tors. eta vs tors. theta energy: -99.370 Dist. restrs. and SS energy: 45.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1065.172605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.172605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.625960 (E_RNA) where: Base-Base interactions energy: -748.473 where: short stacking energy: -306.897 Base-Backbone interact. energy: -0.184 local terms energy: -368.969326 where: bonds (distance) C4'-P energy: -82.005 bonds (distance) P-C4' energy: -78.232 flat angles C4'-P-C4' energy: -71.736 flat angles P-C4'-P energy: -44.676 tors. eta vs tors. theta energy: -92.321 Dist. restrs. and SS energy: 52.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1575.595018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.595018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.859484 (E_RNA) where: Base-Base interactions energy: -1107.769 where: short stacking energy: -458.336 Base-Backbone interact. energy: -1.764 local terms energy: -509.326608 where: bonds (distance) C4'-P energy: -90.600 bonds (distance) P-C4' energy: -85.720 flat angles C4'-P-C4' energy: -102.328 flat angles P-C4'-P energy: -81.167 tors. eta vs tors. theta energy: -149.512 Dist. restrs. and SS energy: 43.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1489.511244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.511244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.779288 (E_RNA) where: Base-Base interactions energy: -1047.796 where: short stacking energy: -440.569 Base-Backbone interact. energy: -1.497 local terms energy: -481.486776 where: bonds (distance) C4'-P energy: -75.390 bonds (distance) P-C4' energy: -89.616 flat angles C4'-P-C4' energy: -110.088 flat angles P-C4'-P energy: -70.566 tors. eta vs tors. theta energy: -135.826 Dist. restrs. and SS energy: 41.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1420.997269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.997269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.306826 (E_RNA) where: Base-Base interactions energy: -983.439 where: short stacking energy: -413.381 Base-Backbone interact. energy: -1.383 local terms energy: -479.484477 where: bonds (distance) C4'-P energy: -85.708 bonds (distance) P-C4' energy: -90.891 flat angles C4'-P-C4' energy: -99.103 flat angles P-C4'-P energy: -72.643 tors. eta vs tors. theta energy: -131.140 Dist. restrs. and SS energy: 43.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1363.657752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.657752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.175482 (E_RNA) where: Base-Base interactions energy: -947.515 where: short stacking energy: -428.120 Base-Backbone interact. energy: 1.697 local terms energy: -463.356997 where: bonds (distance) C4'-P energy: -78.128 bonds (distance) P-C4' energy: -96.387 flat angles C4'-P-C4' energy: -95.518 flat angles P-C4'-P energy: -67.100 tors. eta vs tors. theta energy: -126.223 Dist. restrs. and SS energy: 45.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1326.975079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.975079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.753827 (E_RNA) where: Base-Base interactions energy: -941.434 where: short stacking energy: -399.074 Base-Backbone interact. energy: 4.684 local terms energy: -436.003420 where: bonds (distance) C4'-P energy: -75.344 bonds (distance) P-C4' energy: -78.348 flat angles C4'-P-C4' energy: -97.998 flat angles P-C4'-P energy: -62.567 tors. eta vs tors. theta energy: -121.747 Dist. restrs. and SS energy: 45.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1329.078622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.078622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.645884 (E_RNA) where: Base-Base interactions energy: -928.825 where: short stacking energy: -387.257 Base-Backbone interact. energy: -3.278 local terms energy: -441.542366 where: bonds (distance) C4'-P energy: -82.328 bonds (distance) P-C4' energy: -92.641 flat angles C4'-P-C4' energy: -93.061 flat angles P-C4'-P energy: -55.440 tors. eta vs tors. theta energy: -118.072 Dist. restrs. and SS energy: 44.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1195.054568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.054568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.053216 (E_RNA) where: Base-Base interactions energy: -853.870 where: short stacking energy: -357.449 Base-Backbone interact. energy: -2.438 local terms energy: -382.745388 where: bonds (distance) C4'-P energy: -71.299 bonds (distance) P-C4' energy: -82.750 flat angles C4'-P-C4' energy: -78.468 flat angles P-C4'-P energy: -47.384 tors. eta vs tors. theta energy: -102.844 Dist. restrs. and SS energy: 43.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1208.502285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.502285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.160718 (E_RNA) where: Base-Base interactions energy: -875.928 where: short stacking energy: -344.936 Base-Backbone interact. energy: -0.079 local terms energy: -379.154047 where: bonds (distance) C4'-P energy: -67.450 bonds (distance) P-C4' energy: -74.411 flat angles C4'-P-C4' energy: -80.200 flat angles P-C4'-P energy: -60.379 tors. eta vs tors. theta energy: -96.713 Dist. restrs. and SS energy: 46.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1138.642642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.642642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.952365 (E_RNA) where: Base-Base interactions energy: -800.442 where: short stacking energy: -307.331 Base-Backbone interact. energy: -0.671 local terms energy: -379.838962 where: bonds (distance) C4'-P energy: -70.799 bonds (distance) P-C4' energy: -69.946 flat angles C4'-P-C4' energy: -90.634 flat angles P-C4'-P energy: -56.127 tors. eta vs tors. theta energy: -92.333 Dist. restrs. and SS energy: 42.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1103.371867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.371867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.434010 (E_RNA) where: Base-Base interactions energy: -773.868 where: short stacking energy: -325.783 Base-Backbone interact. energy: -1.581 local terms energy: -366.984651 where: bonds (distance) C4'-P energy: -64.784 bonds (distance) P-C4' energy: -70.886 flat angles C4'-P-C4' energy: -81.574 flat angles P-C4'-P energy: -51.262 tors. eta vs tors. theta energy: -98.478 Dist. restrs. and SS energy: 39.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1552.770266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.770266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.959947 (E_RNA) where: Base-Base interactions energy: -1109.335 where: short stacking energy: -470.913 Base-Backbone interact. energy: -0.689 local terms energy: -486.936464 where: bonds (distance) C4'-P energy: -89.177 bonds (distance) P-C4' energy: -81.184 flat angles C4'-P-C4' energy: -111.472 flat angles P-C4'-P energy: -65.658 tors. eta vs tors. theta energy: -139.445 Dist. restrs. and SS energy: 44.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1491.390935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.390935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.617770 (E_RNA) where: Base-Base interactions energy: -1040.164 where: short stacking energy: -442.337 Base-Backbone interact. energy: -0.426 local terms energy: -493.027957 where: bonds (distance) C4'-P energy: -87.617 bonds (distance) P-C4' energy: -91.596 flat angles C4'-P-C4' energy: -98.087 flat angles P-C4'-P energy: -72.648 tors. eta vs tors. theta energy: -143.080 Dist. restrs. and SS energy: 42.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1403.969156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.969156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.465598 (E_RNA) where: Base-Base interactions energy: -985.386 where: short stacking energy: -418.144 Base-Backbone interact. energy: -1.893 local terms energy: -464.186845 where: bonds (distance) C4'-P energy: -77.530 bonds (distance) P-C4' energy: -90.451 flat angles C4'-P-C4' energy: -106.456 flat angles P-C4'-P energy: -60.276 tors. eta vs tors. theta energy: -129.474 Dist. restrs. and SS energy: 47.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1376.211726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.211726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.223147 (E_RNA) where: Base-Base interactions energy: -979.257 where: short stacking energy: -408.131 Base-Backbone interact. energy: -1.434 local terms energy: -438.531959 where: bonds (distance) C4'-P energy: -80.432 bonds (distance) P-C4' energy: -81.906 flat angles C4'-P-C4' energy: -93.892 flat angles P-C4'-P energy: -65.346 tors. eta vs tors. theta energy: -116.955 Dist. restrs. and SS energy: 43.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1347.295931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.295931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.982596 (E_RNA) where: Base-Base interactions energy: -967.772 where: short stacking energy: -409.853 Base-Backbone interact. energy: -2.248 local terms energy: -429.962161 where: bonds (distance) C4'-P energy: -74.520 bonds (distance) P-C4' energy: -67.839 flat angles C4'-P-C4' energy: -102.425 flat angles P-C4'-P energy: -57.783 tors. eta vs tors. theta energy: -127.395 Dist. restrs. and SS energy: 52.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1284.910908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.910908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.948614 (E_RNA) where: Base-Base interactions energy: -922.254 where: short stacking energy: -399.039 Base-Backbone interact. energy: -1.782 local terms energy: -402.912617 where: bonds (distance) C4'-P energy: -71.185 bonds (distance) P-C4' energy: -63.406 flat angles C4'-P-C4' energy: -92.996 flat angles P-C4'-P energy: -62.200 tors. eta vs tors. theta energy: -113.125 Dist. restrs. and SS energy: 42.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1218.691504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.691504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.687454 (E_RNA) where: Base-Base interactions energy: -860.297 where: short stacking energy: -368.023 Base-Backbone interact. energy: 4.622 local terms energy: -408.012758 where: bonds (distance) C4'-P energy: -72.817 bonds (distance) P-C4' energy: -85.793 flat angles C4'-P-C4' energy: -88.222 flat angles P-C4'-P energy: -60.286 tors. eta vs tors. theta energy: -100.894 Dist. restrs. and SS energy: 44.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1230.897526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.897526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.451994 (E_RNA) where: Base-Base interactions energy: -891.103 where: short stacking energy: -382.577 Base-Backbone interact. energy: -2.645 local terms energy: -383.703971 where: bonds (distance) C4'-P energy: -69.363 bonds (distance) P-C4' energy: -80.824 flat angles C4'-P-C4' energy: -74.026 flat angles P-C4'-P energy: -43.011 tors. eta vs tors. theta energy: -116.480 Dist. restrs. and SS energy: 46.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1095.806976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.806976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.420714 (E_RNA) where: Base-Base interactions energy: -783.556 where: short stacking energy: -314.985 Base-Backbone interact. energy: -2.594 local terms energy: -355.271043 where: bonds (distance) C4'-P energy: -73.366 bonds (distance) P-C4' energy: -59.812 flat angles C4'-P-C4' energy: -80.074 flat angles P-C4'-P energy: -46.356 tors. eta vs tors. theta energy: -95.663 Dist. restrs. and SS energy: 45.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1057.968635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.968635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.884622 (E_RNA) where: Base-Base interactions energy: -715.628 where: short stacking energy: -311.583 Base-Backbone interact. energy: 1.187 local terms energy: -384.443071 where: bonds (distance) C4'-P energy: -78.655 bonds (distance) P-C4' energy: -85.677 flat angles C4'-P-C4' energy: -70.358 flat angles P-C4'-P energy: -56.736 tors. eta vs tors. theta energy: -93.017 Dist. restrs. and SS energy: 40.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1573.972338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.972338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.329856 (E_RNA) where: Base-Base interactions energy: -1111.757 where: short stacking energy: -471.008 Base-Backbone interact. energy: -3.126 local terms energy: -501.446587 where: bonds (distance) C4'-P energy: -92.364 bonds (distance) P-C4' energy: -93.950 flat angles C4'-P-C4' energy: -102.779 flat angles P-C4'-P energy: -72.375 tors. eta vs tors. theta energy: -139.979 Dist. restrs. and SS energy: 42.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1454.232172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.232172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.984525 (E_RNA) where: Base-Base interactions energy: -1021.584 where: short stacking energy: -436.580 Base-Backbone interact. energy: -1.741 local terms energy: -471.659072 where: bonds (distance) C4'-P energy: -89.329 bonds (distance) P-C4' energy: -82.663 flat angles C4'-P-C4' energy: -112.040 flat angles P-C4'-P energy: -58.313 tors. eta vs tors. theta energy: -129.315 Dist. restrs. and SS energy: 40.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1430.501259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.501259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.383907 (E_RNA) where: Base-Base interactions energy: -984.741 where: short stacking energy: -429.790 Base-Backbone interact. energy: -2.031 local terms energy: -485.611873 where: bonds (distance) C4'-P energy: -82.630 bonds (distance) P-C4' energy: -87.785 flat angles C4'-P-C4' energy: -95.572 flat angles P-C4'-P energy: -78.922 tors. eta vs tors. theta energy: -140.704 Dist. restrs. and SS energy: 41.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1365.877042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.877042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.176129 (E_RNA) where: Base-Base interactions energy: -954.953 where: short stacking energy: -425.708 Base-Backbone interact. energy: -0.718 local terms energy: -452.505592 where: bonds (distance) C4'-P energy: -71.284 bonds (distance) P-C4' energy: -81.557 flat angles C4'-P-C4' energy: -103.746 flat angles P-C4'-P energy: -62.095 tors. eta vs tors. theta energy: -133.823 Dist. restrs. and SS energy: 42.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1308.882897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.882897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.959290 (E_RNA) where: Base-Base interactions energy: -923.957 where: short stacking energy: -398.815 Base-Backbone interact. energy: -4.418 local terms energy: -426.583837 where: bonds (distance) C4'-P energy: -72.192 bonds (distance) P-C4' energy: -77.773 flat angles C4'-P-C4' energy: -93.511 flat angles P-C4'-P energy: -56.625 tors. eta vs tors. theta energy: -126.484 Dist. restrs. and SS energy: 46.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1304.313930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.313930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.437801 (E_RNA) where: Base-Base interactions energy: -905.152 where: short stacking energy: -359.476 Base-Backbone interact. energy: -3.574 local terms energy: -440.712485 where: bonds (distance) C4'-P energy: -89.933 bonds (distance) P-C4' energy: -85.068 flat angles C4'-P-C4' energy: -89.729 flat angles P-C4'-P energy: -60.782 tors. eta vs tors. theta energy: -115.200 Dist. restrs. and SS energy: 45.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1224.480795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.480795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.585304 (E_RNA) where: Base-Base interactions energy: -863.417 where: short stacking energy: -341.540 Base-Backbone interact. energy: 1.027 local terms energy: -407.194542 where: bonds (distance) C4'-P energy: -80.766 bonds (distance) P-C4' energy: -80.758 flat angles C4'-P-C4' energy: -83.745 flat angles P-C4'-P energy: -64.867 tors. eta vs tors. theta energy: -97.060 Dist. restrs. and SS energy: 45.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1190.722178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.722178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.195241 (E_RNA) where: Base-Base interactions energy: -844.016 where: short stacking energy: -323.939 Base-Backbone interact. energy: -1.823 local terms energy: -386.356870 where: bonds (distance) C4'-P energy: -64.645 bonds (distance) P-C4' energy: -85.270 flat angles C4'-P-C4' energy: -88.359 flat angles P-C4'-P energy: -53.641 tors. eta vs tors. theta energy: -94.442 Dist. restrs. and SS energy: 41.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1097.004314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.004314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.742568 (E_RNA) where: Base-Base interactions energy: -772.371 where: short stacking energy: -306.616 Base-Backbone interact. energy: 4.176 local terms energy: -375.547101 where: bonds (distance) C4'-P energy: -65.881 bonds (distance) P-C4' energy: -71.827 flat angles C4'-P-C4' energy: -87.087 flat angles P-C4'-P energy: -58.814 tors. eta vs tors. theta energy: -91.938 Dist. restrs. and SS energy: 46.738 (S_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: 472 Temperature: 1.350000 Total energy: -1070.671522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.671522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.326388 (E_RNA) where: Base-Base interactions energy: -757.784 where: short stacking energy: -314.661 Base-Backbone interact. energy: 0.657 local terms energy: -356.198990 where: bonds (distance) C4'-P energy: -68.914 bonds (distance) P-C4' energy: -57.003 flat angles C4'-P-C4' energy: -74.952 flat angles P-C4'-P energy: -55.573 tors. eta vs tors. theta energy: -99.757 Dist. restrs. and SS energy: 42.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1537.202069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.202069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.165191 (E_RNA) where: Base-Base interactions energy: -1069.581 where: short stacking energy: -451.967 Base-Backbone interact. energy: -2.671 local terms energy: -506.913544 where: bonds (distance) C4'-P energy: -96.213 bonds (distance) P-C4' energy: -95.724 flat angles C4'-P-C4' energy: -101.427 flat angles P-C4'-P energy: -74.587 tors. eta vs tors. theta energy: -138.962 Dist. restrs. and SS energy: 41.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1485.372075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.372075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.408287 (E_RNA) where: Base-Base interactions energy: -1009.650 where: short stacking energy: -450.521 Base-Backbone interact. energy: -1.592 local terms energy: -517.166143 where: bonds (distance) C4'-P energy: -92.181 bonds (distance) P-C4' energy: -87.120 flat angles C4'-P-C4' energy: -110.237 flat angles P-C4'-P energy: -81.533 tors. eta vs tors. theta energy: -146.094 Dist. restrs. and SS energy: 43.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1452.890048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.890048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.826365 (E_RNA) where: Base-Base interactions energy: -1012.538 where: short stacking energy: -463.729 Base-Backbone interact. energy: -1.026 local terms energy: -486.261992 where: bonds (distance) C4'-P energy: -85.922 bonds (distance) P-C4' energy: -94.329 flat angles C4'-P-C4' energy: -98.235 flat angles P-C4'-P energy: -66.273 tors. eta vs tors. theta energy: -141.502 Dist. restrs. and SS energy: 46.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1408.413975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.413975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.133658 (E_RNA) where: Base-Base interactions energy: -999.108 where: short stacking energy: -434.667 Base-Backbone interact. energy: 2.576 local terms energy: -458.602056 where: bonds (distance) C4'-P energy: -79.864 bonds (distance) P-C4' energy: -89.260 flat angles C4'-P-C4' energy: -90.543 flat angles P-C4'-P energy: -67.173 tors. eta vs tors. theta energy: -131.761 Dist. restrs. and SS energy: 46.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1326.909183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.909183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.861711 (E_RNA) where: Base-Base interactions energy: -935.226 where: short stacking energy: -392.348 Base-Backbone interact. energy: 2.139 local terms energy: -434.774714 where: bonds (distance) C4'-P energy: -67.984 bonds (distance) P-C4' energy: -91.587 flat angles C4'-P-C4' energy: -88.068 flat angles P-C4'-P energy: -70.620 tors. eta vs tors. theta energy: -116.515 Dist. restrs. and SS energy: 40.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1291.480342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.480342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.467802 (E_RNA) where: Base-Base interactions energy: -918.346 where: short stacking energy: -385.575 Base-Backbone interact. energy: -2.960 local terms energy: -418.161496 where: bonds (distance) C4'-P energy: -81.272 bonds (distance) P-C4' energy: -74.554 flat angles C4'-P-C4' energy: -81.025 flat angles P-C4'-P energy: -71.568 tors. eta vs tors. theta energy: -109.744 Dist. restrs. and SS energy: 47.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1240.108707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.108707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.929479 (E_RNA) where: Base-Base interactions energy: -876.291 where: short stacking energy: -353.553 Base-Backbone interact. energy: -1.451 local terms energy: -404.187858 where: bonds (distance) C4'-P energy: -76.201 bonds (distance) P-C4' energy: -79.112 flat angles C4'-P-C4' energy: -84.017 flat angles P-C4'-P energy: -52.516 tors. eta vs tors. theta energy: -112.342 Dist. restrs. and SS energy: 41.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1203.052033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.052033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.077919 (E_RNA) where: Base-Base interactions energy: -854.740 where: short stacking energy: -349.406 Base-Backbone interact. energy: -0.651 local terms energy: -391.686641 where: bonds (distance) C4'-P energy: -74.564 bonds (distance) P-C4' energy: -85.980 flat angles C4'-P-C4' energy: -78.786 flat angles P-C4'-P energy: -54.245 tors. eta vs tors. theta energy: -98.111 Dist. restrs. and SS energy: 44.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1073.561118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.561118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.835576 (E_RNA) where: Base-Base interactions energy: -758.129 where: short stacking energy: -311.333 Base-Backbone interact. energy: 1.857 local terms energy: -361.563652 where: bonds (distance) C4'-P energy: -86.166 bonds (distance) P-C4' energy: -80.231 flat angles C4'-P-C4' energy: -77.895 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -80.622 Dist. restrs. and SS energy: 44.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1058.131610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.131610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.116533 (E_RNA) where: Base-Base interactions energy: -739.316 where: short stacking energy: -286.489 Base-Backbone interact. energy: -1.269 local terms energy: -361.531540 where: bonds (distance) C4'-P energy: -82.031 bonds (distance) P-C4' energy: -74.483 flat angles C4'-P-C4' energy: -69.131 flat angles P-C4'-P energy: -53.917 tors. eta vs tors. theta energy: -81.970 Dist. restrs. and SS energy: 43.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1529.945239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.945239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.260678 (E_RNA) where: Base-Base interactions energy: -1081.378 where: short stacking energy: -451.761 Base-Backbone interact. energy: -1.099 local terms energy: -489.783662 where: bonds (distance) C4'-P energy: -81.830 bonds (distance) P-C4' energy: -90.198 flat angles C4'-P-C4' energy: -103.745 flat angles P-C4'-P energy: -78.183 tors. eta vs tors. theta energy: -135.828 Dist. restrs. and SS energy: 42.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1472.154248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.154248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.512669 (E_RNA) where: Base-Base interactions energy: -1013.810 where: short stacking energy: -445.949 Base-Backbone interact. energy: -3.028 local terms energy: -498.674828 where: bonds (distance) C4'-P energy: -93.240 bonds (distance) P-C4' energy: -87.543 flat angles C4'-P-C4' energy: -105.985 flat angles P-C4'-P energy: -69.766 tors. eta vs tors. theta energy: -142.141 Dist. restrs. and SS energy: 43.358 (S_DIST_RNA) chem. 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: -1441.397271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.397271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.062540 (E_RNA) where: Base-Base interactions energy: -1028.757 where: short stacking energy: -420.577 Base-Backbone interact. energy: -3.093 local terms energy: -452.212900 where: bonds (distance) C4'-P energy: -87.541 bonds (distance) P-C4' energy: -76.677 flat angles C4'-P-C4' energy: -86.493 flat angles P-C4'-P energy: -66.520 tors. eta vs tors. theta energy: -134.982 Dist. restrs. and SS energy: 42.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1391.738143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.738143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.101075 (E_RNA) where: Base-Base interactions energy: -982.018 where: short stacking energy: -426.750 Base-Backbone interact. energy: -1.698 local terms energy: -452.385115 where: bonds (distance) C4'-P energy: -67.605 bonds (distance) P-C4' energy: -92.491 flat angles C4'-P-C4' energy: -99.201 flat angles P-C4'-P energy: -67.740 tors. eta vs tors. theta energy: -125.348 Dist. restrs. and SS energy: 44.363 (S_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: 474 Temperature: 1.100000 Total energy: -1336.241336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.241336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.100915 (E_RNA) where: Base-Base interactions energy: -937.025 where: short stacking energy: -403.405 Base-Backbone interact. energy: -1.796 local terms energy: -442.279516 where: bonds (distance) C4'-P energy: -82.035 bonds (distance) P-C4' energy: -94.264 flat angles C4'-P-C4' energy: -97.136 flat angles P-C4'-P energy: -49.732 tors. eta vs tors. theta energy: -119.112 Dist. restrs. and SS energy: 44.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1294.027423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.027423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.779156 (E_RNA) where: Base-Base interactions energy: -921.390 where: short stacking energy: -387.953 Base-Backbone interact. energy: -1.482 local terms energy: -418.906733 where: bonds (distance) C4'-P energy: -65.606 bonds (distance) P-C4' energy: -85.038 flat angles C4'-P-C4' energy: -93.621 flat angles P-C4'-P energy: -57.927 tors. eta vs tors. theta energy: -116.715 Dist. restrs. and SS energy: 47.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1240.950284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.950284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.373122 (E_RNA) where: Base-Base interactions energy: -909.401 where: short stacking energy: -373.701 Base-Backbone interact. energy: 3.095 local terms energy: -378.067235 where: bonds (distance) C4'-P energy: -52.860 bonds (distance) P-C4' energy: -79.493 flat angles C4'-P-C4' energy: -89.140 flat angles P-C4'-P energy: -44.915 tors. eta vs tors. theta energy: -111.659 Dist. restrs. and SS energy: 43.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1238.293073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.293073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.872290 (E_RNA) where: Base-Base interactions energy: -855.357 where: short stacking energy: -351.738 Base-Backbone interact. energy: -0.523 local terms energy: -436.991794 where: bonds (distance) C4'-P energy: -95.547 bonds (distance) P-C4' energy: -82.570 flat angles C4'-P-C4' energy: -100.137 flat angles P-C4'-P energy: -52.256 tors. eta vs tors. theta energy: -106.482 Dist. restrs. and SS energy: 54.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1090.219008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.219008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.197130 (E_RNA) where: Base-Base interactions energy: -760.106 where: short stacking energy: -319.396 Base-Backbone interact. energy: -1.995 local terms energy: -365.096106 where: bonds (distance) C4'-P energy: -73.701 bonds (distance) P-C4' energy: -75.230 flat angles C4'-P-C4' energy: -95.003 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -89.381 Dist. restrs. and SS energy: 36.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1072.753888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.753888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.418685 (E_RNA) where: Base-Base interactions energy: -747.884 where: short stacking energy: -320.811 Base-Backbone interact. energy: -1.201 local terms energy: -367.334073 where: bonds (distance) C4'-P energy: -70.353 bonds (distance) P-C4' energy: -75.667 flat angles C4'-P-C4' energy: -83.650 flat angles P-C4'-P energy: -50.377 tors. eta vs tors. theta energy: -87.288 Dist. restrs. and SS energy: 43.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1537.540674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.540674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.680230 (E_RNA) where: Base-Base interactions energy: -1079.839 where: short stacking energy: -457.225 Base-Backbone interact. energy: -3.106 local terms energy: -499.735342 where: bonds (distance) C4'-P energy: -95.255 bonds (distance) P-C4' energy: -84.868 flat angles C4'-P-C4' energy: -102.118 flat angles P-C4'-P energy: -78.878 tors. eta vs tors. theta energy: -138.616 Dist. restrs. and SS energy: 45.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1474.504241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.504241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.708944 (E_RNA) where: Base-Base interactions energy: -1037.436 where: short stacking energy: -451.795 Base-Backbone interact. energy: -3.067 local terms energy: -484.205384 where: bonds (distance) C4'-P energy: -82.167 bonds (distance) P-C4' energy: -95.892 flat angles C4'-P-C4' energy: -104.591 flat angles P-C4'-P energy: -69.490 tors. eta vs tors. theta energy: -132.067 Dist. restrs. and SS energy: 50.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1405.952040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.952040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.393409 (E_RNA) where: Base-Base interactions energy: -984.221 where: short stacking energy: -418.330 Base-Backbone interact. energy: -1.136 local terms energy: -464.036179 where: bonds (distance) C4'-P energy: -87.024 bonds (distance) P-C4' energy: -86.292 flat angles C4'-P-C4' energy: -92.068 flat angles P-C4'-P energy: -72.871 tors. eta vs tors. theta energy: -125.781 Dist. restrs. and SS energy: 43.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1396.228651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.228651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.087279 (E_RNA) where: Base-Base interactions energy: -968.508 where: short stacking energy: -426.803 Base-Backbone interact. energy: -0.180 local terms energy: -475.398968 where: bonds (distance) C4'-P energy: -82.508 bonds (distance) P-C4' energy: -87.885 flat angles C4'-P-C4' energy: -106.880 flat angles P-C4'-P energy: -63.947 tors. eta vs tors. theta energy: -134.179 Dist. restrs. and SS energy: 47.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1312.251690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.251690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.309256 (E_RNA) where: Base-Base interactions energy: -922.313 where: short stacking energy: -381.462 Base-Backbone interact. energy: -2.694 local terms energy: -433.302218 where: bonds (distance) C4'-P energy: -81.184 bonds (distance) P-C4' energy: -71.490 flat angles C4'-P-C4' energy: -96.450 flat angles P-C4'-P energy: -64.510 tors. eta vs tors. theta energy: -119.669 Dist. restrs. and SS energy: 46.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1292.155173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.155173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.783963 (E_RNA) where: Base-Base interactions energy: -903.119 where: short stacking energy: -366.912 Base-Backbone interact. energy: -3.548 local terms energy: -429.117023 where: bonds (distance) C4'-P energy: -86.164 bonds (distance) P-C4' energy: -74.530 flat angles C4'-P-C4' energy: -86.321 flat angles P-C4'-P energy: -68.964 tors. eta vs tors. theta energy: -113.139 Dist. restrs. and SS energy: 43.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1282.970541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.970541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.137665 (E_RNA) where: Base-Base interactions energy: -900.751 where: short stacking energy: -378.040 Base-Backbone interact. energy: -2.033 local terms energy: -421.353615 where: bonds (distance) C4'-P energy: -72.415 bonds (distance) P-C4' energy: -81.910 flat angles C4'-P-C4' energy: -90.399 flat angles P-C4'-P energy: -61.029 tors. eta vs tors. theta energy: -115.600 Dist. restrs. and SS energy: 41.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1227.539452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.539452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.300199 (E_RNA) where: Base-Base interactions energy: -895.325 where: short stacking energy: -380.399 Base-Backbone interact. energy: 3.147 local terms energy: -377.122852 where: bonds (distance) C4'-P energy: -75.363 bonds (distance) P-C4' energy: -63.438 flat angles C4'-P-C4' energy: -77.647 flat angles P-C4'-P energy: -51.937 tors. eta vs tors. theta energy: -108.738 Dist. restrs. and SS energy: 41.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1053.754054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.754054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.115569 (E_RNA) where: Base-Base interactions energy: -725.255 where: short stacking energy: -302.013 Base-Backbone interact. energy: -0.425 local terms energy: -368.435773 where: bonds (distance) C4'-P energy: -82.195 bonds (distance) P-C4' energy: -72.310 flat angles C4'-P-C4' energy: -74.086 flat angles P-C4'-P energy: -51.797 tors. eta vs tors. theta energy: -88.048 Dist. restrs. and SS energy: 40.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1159.086615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.086615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.400144 (E_RNA) where: Base-Base interactions energy: -812.639 where: short stacking energy: -341.445 Base-Backbone interact. energy: 0.570 local terms energy: -393.330741 where: bonds (distance) C4'-P energy: -72.282 bonds (distance) P-C4' energy: -83.392 flat angles C4'-P-C4' energy: -81.170 flat angles P-C4'-P energy: -55.163 tors. eta vs tors. theta energy: -101.323 Dist. restrs. and SS energy: 46.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1547.766480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.766480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.266856 (E_RNA) where: Base-Base interactions energy: -1089.263 where: short stacking energy: -469.747 Base-Backbone interact. energy: -2.718 local terms energy: -497.285418 where: bonds (distance) C4'-P energy: -83.828 bonds (distance) P-C4' energy: -98.634 flat angles C4'-P-C4' energy: -108.090 flat angles P-C4'-P energy: -65.490 tors. eta vs tors. theta energy: -141.243 Dist. restrs. and SS energy: 41.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1499.384444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.384444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.204279 (E_RNA) where: Base-Base interactions energy: -1043.643 where: short stacking energy: -456.707 Base-Backbone interact. energy: -0.839 local terms energy: -498.721819 where: bonds (distance) C4'-P energy: -89.145 bonds (distance) P-C4' energy: -92.803 flat angles C4'-P-C4' energy: -101.670 flat angles P-C4'-P energy: -71.529 tors. eta vs tors. theta energy: -143.575 Dist. restrs. and SS energy: 43.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1435.471396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.471396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.068709 (E_RNA) where: Base-Base interactions energy: -999.675 where: short stacking energy: -429.197 Base-Backbone interact. energy: -0.537 local terms energy: -479.856688 where: bonds (distance) C4'-P energy: -87.654 bonds (distance) P-C4' energy: -85.714 flat angles C4'-P-C4' energy: -103.022 flat angles P-C4'-P energy: -69.491 tors. eta vs tors. theta energy: -133.976 Dist. restrs. and SS energy: 44.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1396.041897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.041897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.857966 (E_RNA) where: Base-Base interactions energy: -990.099 where: short stacking energy: -417.975 Base-Backbone interact. energy: -0.900 local terms energy: -450.859053 where: bonds (distance) C4'-P energy: -73.171 bonds (distance) P-C4' energy: -89.561 flat angles C4'-P-C4' energy: -98.923 flat angles P-C4'-P energy: -67.529 tors. eta vs tors. theta energy: -121.674 Dist. restrs. and SS energy: 45.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1315.867216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.867216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.107989 (E_RNA) where: Base-Base interactions energy: -930.417 where: short stacking energy: -406.744 Base-Backbone interact. energy: -1.676 local terms energy: -436.015097 where: bonds (distance) C4'-P energy: -84.396 bonds (distance) P-C4' energy: -85.644 flat angles C4'-P-C4' energy: -88.616 flat angles P-C4'-P energy: -59.790 tors. eta vs tors. theta energy: -117.570 Dist. restrs. and SS energy: 52.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1270.521985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.521985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.351878 (E_RNA) where: Base-Base interactions energy: -882.823 where: short stacking energy: -370.210 Base-Backbone interact. energy: -0.711 local terms energy: -430.817084 where: bonds (distance) C4'-P energy: -88.756 bonds (distance) P-C4' energy: -76.250 flat angles C4'-P-C4' energy: -92.285 flat angles P-C4'-P energy: -54.780 tors. eta vs tors. theta energy: -118.746 Dist. restrs. and SS energy: 43.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1261.726885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.726885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.495581 (E_RNA) where: Base-Base interactions energy: -902.693 where: short stacking energy: -365.179 Base-Backbone interact. energy: -3.522 local terms energy: -395.281223 where: bonds (distance) C4'-P energy: -66.659 bonds (distance) P-C4' energy: -71.575 flat angles C4'-P-C4' energy: -88.674 flat angles P-C4'-P energy: -55.383 tors. eta vs tors. theta energy: -112.989 Dist. restrs. and SS energy: 39.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1223.791880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.791880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.714879 (E_RNA) where: Base-Base interactions energy: -873.061 where: short stacking energy: -366.806 Base-Backbone interact. energy: 0.305 local terms energy: -387.959210 where: bonds (distance) C4'-P energy: -69.447 bonds (distance) P-C4' energy: -86.243 flat angles C4'-P-C4' energy: -78.903 flat angles P-C4'-P energy: -53.306 tors. eta vs tors. theta energy: -100.061 Dist. restrs. and SS energy: 36.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1164.475023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.475023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.841745 (E_RNA) where: Base-Base interactions energy: -834.134 where: short stacking energy: -346.973 Base-Backbone interact. energy: 9.724 local terms energy: -390.431826 where: bonds (distance) C4'-P energy: -75.636 bonds (distance) P-C4' energy: -87.977 flat angles C4'-P-C4' energy: -75.089 flat angles P-C4'-P energy: -46.190 tors. eta vs tors. theta energy: -105.539 Dist. restrs. and SS energy: 50.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1039.386531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.386531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.281779 (E_RNA) where: Base-Base interactions energy: -757.252 where: short stacking energy: -300.098 Base-Backbone interact. energy: 6.757 local terms energy: -339.786292 where: bonds (distance) C4'-P energy: -80.665 bonds (distance) P-C4' energy: -56.165 flat angles C4'-P-C4' energy: -79.497 flat angles P-C4'-P energy: -40.894 tors. eta vs tors. theta energy: -82.565 Dist. restrs. and SS energy: 50.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1538.322843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.322843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.353883 (E_RNA) where: Base-Base interactions energy: -1086.590 where: short stacking energy: -445.732 Base-Backbone interact. energy: -3.379 local terms energy: -491.385586 where: bonds (distance) C4'-P energy: -87.374 bonds (distance) P-C4' energy: -88.992 flat angles C4'-P-C4' energy: -98.834 flat angles P-C4'-P energy: -76.782 tors. eta vs tors. theta energy: -139.404 Dist. restrs. and SS energy: 43.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1508.002586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.002586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.291873 (E_RNA) where: Base-Base interactions energy: -1051.520 where: short stacking energy: -460.510 Base-Backbone interact. energy: -1.769 local terms energy: -500.002036 where: bonds (distance) C4'-P energy: -91.229 bonds (distance) P-C4' energy: -94.956 flat angles C4'-P-C4' energy: -107.086 flat angles P-C4'-P energy: -61.115 tors. eta vs tors. theta energy: -145.615 Dist. restrs. and SS energy: 45.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1452.996372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.996372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.653562 (E_RNA) where: Base-Base interactions energy: -1012.497 where: short stacking energy: -428.619 Base-Backbone interact. energy: 0.000 local terms energy: -488.156743 where: bonds (distance) C4'-P energy: -91.404 bonds (distance) P-C4' energy: -83.515 flat angles C4'-P-C4' energy: -98.660 flat angles P-C4'-P energy: -77.839 tors. eta vs tors. theta energy: -136.739 Dist. restrs. and SS energy: 47.657 (S_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: 477 Temperature: 1.050000 Total energy: -1386.990200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.990200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.646617 (E_RNA) where: Base-Base interactions energy: -956.625 where: short stacking energy: -404.436 Base-Backbone interact. energy: -0.025 local terms energy: -473.995864 where: bonds (distance) C4'-P energy: -91.541 bonds (distance) P-C4' energy: -88.050 flat angles C4'-P-C4' energy: -99.466 flat angles P-C4'-P energy: -70.277 tors. eta vs tors. theta energy: -124.662 Dist. restrs. and SS energy: 43.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1342.828681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.828681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.436752 (E_RNA) where: Base-Base interactions energy: -941.219 where: short stacking energy: -386.824 Base-Backbone interact. energy: -0.231 local terms energy: -447.986116 where: bonds (distance) C4'-P energy: -91.563 bonds (distance) P-C4' energy: -78.603 flat angles C4'-P-C4' energy: -105.595 flat angles P-C4'-P energy: -51.064 tors. eta vs tors. theta energy: -121.160 Dist. restrs. and SS energy: 46.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1275.113826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.113826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.243444 (E_RNA) where: Base-Base interactions energy: -898.073 where: short stacking energy: -358.656 Base-Backbone interact. energy: -3.325 local terms energy: -415.845087 where: bonds (distance) C4'-P energy: -68.334 bonds (distance) P-C4' energy: -68.927 flat angles C4'-P-C4' energy: -88.481 flat angles P-C4'-P energy: -73.456 tors. eta vs tors. theta energy: -116.647 Dist. restrs. and SS energy: 42.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1290.015927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.015927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.545500 (E_RNA) where: Base-Base interactions energy: -910.235 where: short stacking energy: -372.426 Base-Backbone interact. energy: -0.885 local terms energy: -423.426077 where: bonds (distance) C4'-P energy: -76.504 bonds (distance) P-C4' energy: -82.327 flat angles C4'-P-C4' energy: -80.908 flat angles P-C4'-P energy: -67.180 tors. eta vs tors. theta energy: -116.507 Dist. restrs. and SS energy: 44.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1158.562513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.562513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.233638 (E_RNA) where: Base-Base interactions energy: -823.593 where: short stacking energy: -346.730 Base-Backbone interact. energy: 0.851 local terms energy: -376.491828 where: bonds (distance) C4'-P energy: -69.719 bonds (distance) P-C4' energy: -68.772 flat angles C4'-P-C4' energy: -79.141 flat angles P-C4'-P energy: -58.644 tors. eta vs tors. theta energy: -100.217 Dist. restrs. and SS energy: 40.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1138.175820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.175820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.774449 (E_RNA) where: Base-Base interactions energy: -812.895 where: short stacking energy: -341.535 Base-Backbone interact. energy: -1.568 local terms energy: -377.310935 where: bonds (distance) C4'-P energy: -71.413 bonds (distance) P-C4' energy: -71.338 flat angles C4'-P-C4' energy: -87.859 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -115.060 Dist. restrs. and SS energy: 53.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1110.382514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.382514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.516511 (E_RNA) where: Base-Base interactions energy: -797.751 where: short stacking energy: -343.771 Base-Backbone interact. energy: -1.872 local terms energy: -365.894004 where: bonds (distance) C4'-P energy: -69.865 bonds (distance) P-C4' energy: -82.968 flat angles C4'-P-C4' energy: -81.749 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -97.010 Dist. restrs. and SS energy: 55.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1558.730645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.730645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.957676 (E_RNA) where: Base-Base interactions energy: -1105.347 where: short stacking energy: -468.363 Base-Backbone interact. energy: 0.785 local terms energy: -497.395989 where: bonds (distance) C4'-P energy: -82.585 bonds (distance) P-C4' energy: -97.562 flat angles C4'-P-C4' energy: -104.256 flat angles P-C4'-P energy: -71.246 tors. eta vs tors. theta energy: -141.747 Dist. restrs. and SS energy: 43.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1481.613389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.613389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.859920 (E_RNA) where: Base-Base interactions energy: -1025.897 where: short stacking energy: -447.673 Base-Backbone interact. energy: -1.125 local terms energy: -496.837854 where: bonds (distance) C4'-P energy: -89.597 bonds (distance) P-C4' energy: -81.942 flat angles C4'-P-C4' energy: -98.941 flat angles P-C4'-P energy: -84.460 tors. eta vs tors. theta energy: -141.898 Dist. restrs. and SS energy: 42.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1432.094390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.094390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.427610 (E_RNA) where: Base-Base interactions energy: -1012.915 where: short stacking energy: -424.154 Base-Backbone interact. energy: 0.368 local terms energy: -466.880564 where: bonds (distance) C4'-P energy: -80.992 bonds (distance) P-C4' energy: -79.763 flat angles C4'-P-C4' energy: -96.153 flat angles P-C4'-P energy: -77.768 tors. eta vs tors. theta energy: -132.205 Dist. restrs. and SS energy: 47.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1357.447050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.447050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.670352 (E_RNA) where: Base-Base interactions energy: -961.703 where: short stacking energy: -418.566 Base-Backbone interact. energy: -1.123 local terms energy: -435.844694 where: bonds (distance) C4'-P energy: -76.371 bonds (distance) P-C4' energy: -79.930 flat angles C4'-P-C4' energy: -101.717 flat angles P-C4'-P energy: -52.901 tors. eta vs tors. theta energy: -124.925 Dist. restrs. and SS energy: 41.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1374.245006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.245006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.863200 (E_RNA) where: Base-Base interactions energy: -993.114 where: short stacking energy: -413.603 Base-Backbone interact. energy: 0.463 local terms energy: -426.212840 where: bonds (distance) C4'-P energy: -80.033 bonds (distance) P-C4' energy: -81.972 flat angles C4'-P-C4' energy: -95.574 flat angles P-C4'-P energy: -49.836 tors. eta vs tors. theta energy: -118.798 Dist. restrs. and SS energy: 44.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1324.455064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.455064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.423473 (E_RNA) where: Base-Base interactions energy: -930.829 where: short stacking energy: -417.062 Base-Backbone interact. energy: 0.881 local terms energy: -439.476183 where: bonds (distance) C4'-P energy: -84.157 bonds (distance) P-C4' energy: -81.238 flat angles C4'-P-C4' energy: -94.094 flat angles P-C4'-P energy: -56.554 tors. eta vs tors. theta energy: -123.432 Dist. restrs. and SS energy: 44.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1255.492921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.492921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.962574 (E_RNA) where: Base-Base interactions energy: -879.347 where: short stacking energy: -360.887 Base-Backbone interact. energy: -0.879 local terms energy: -419.736569 where: bonds (distance) C4'-P energy: -80.644 bonds (distance) P-C4' energy: -70.177 flat angles C4'-P-C4' energy: -90.646 flat angles P-C4'-P energy: -66.080 tors. eta vs tors. theta energy: -112.190 Dist. restrs. and SS energy: 44.470 (S_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: 478 Temperature: 1.250000 Total energy: -1220.883190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.883190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.529278 (E_RNA) where: Base-Base interactions energy: -882.883 where: short stacking energy: -364.324 Base-Backbone interact. energy: -1.147 local terms energy: -382.499164 where: bonds (distance) C4'-P energy: -63.857 bonds (distance) P-C4' energy: -71.487 flat angles C4'-P-C4' energy: -83.487 flat angles P-C4'-P energy: -54.631 tors. eta vs tors. theta energy: -109.037 Dist. restrs. and SS energy: 45.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1120.802790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.802790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.523944 (E_RNA) where: Base-Base interactions energy: -819.205 where: short stacking energy: -333.995 Base-Backbone interact. energy: -3.999 local terms energy: -338.320004 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -69.919 flat angles C4'-P-C4' energy: -75.174 flat angles P-C4'-P energy: -49.150 tors. eta vs tors. theta energy: -98.453 Dist. restrs. and SS energy: 40.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1102.231999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.231999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.925701 (E_RNA) where: Base-Base interactions energy: -786.981 where: short stacking energy: -351.333 Base-Backbone interact. energy: -1.733 local terms energy: -363.212196 where: bonds (distance) C4'-P energy: -73.809 bonds (distance) P-C4' energy: -70.823 flat angles C4'-P-C4' energy: -89.882 flat angles P-C4'-P energy: -42.166 tors. eta vs tors. theta energy: -86.532 Dist. restrs. and SS energy: 49.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1549.571611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.571611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.684697 (E_RNA) where: Base-Base interactions energy: -1094.158 where: short stacking energy: -465.467 Base-Backbone interact. energy: -1.735 local terms energy: -498.791427 where: bonds (distance) C4'-P energy: -87.472 bonds (distance) P-C4' energy: -97.390 flat angles C4'-P-C4' energy: -97.327 flat angles P-C4'-P energy: -72.329 tors. eta vs tors. theta energy: -144.273 Dist. restrs. and SS energy: 45.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1475.280020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.280020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.034861 (E_RNA) where: Base-Base interactions energy: -1039.449 where: short stacking energy: -457.471 Base-Backbone interact. energy: -0.308 local terms energy: -478.278239 where: bonds (distance) C4'-P energy: -80.660 bonds (distance) P-C4' energy: -92.480 flat angles C4'-P-C4' energy: -101.926 flat angles P-C4'-P energy: -56.308 tors. eta vs tors. theta energy: -146.904 Dist. restrs. and SS energy: 42.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1440.276310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.276310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.816029 (E_RNA) where: Base-Base interactions energy: -1008.377 where: short stacking energy: -427.371 Base-Backbone interact. energy: -4.647 local terms energy: -469.791703 where: bonds (distance) C4'-P energy: -83.910 bonds (distance) P-C4' energy: -96.367 flat angles C4'-P-C4' energy: -95.991 flat angles P-C4'-P energy: -54.090 tors. eta vs tors. theta energy: -139.434 Dist. restrs. and SS energy: 42.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1375.937540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.937540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.743470 (E_RNA) where: Base-Base interactions energy: -977.110 where: short stacking energy: -424.170 Base-Backbone interact. energy: -1.255 local terms energy: -442.379065 where: bonds (distance) C4'-P energy: -79.644 bonds (distance) P-C4' energy: -68.603 flat angles C4'-P-C4' energy: -97.919 flat angles P-C4'-P energy: -64.118 tors. eta vs tors. theta energy: -132.096 Dist. restrs. and SS energy: 44.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1340.881710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.881710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.438274 (E_RNA) where: Base-Base interactions energy: -941.000 where: short stacking energy: -401.308 Base-Backbone interact. energy: -0.772 local terms energy: -446.665615 where: bonds (distance) C4'-P energy: -80.496 bonds (distance) P-C4' energy: -94.977 flat angles C4'-P-C4' energy: -91.572 flat angles P-C4'-P energy: -55.341 tors. eta vs tors. theta energy: -124.279 Dist. restrs. and SS energy: 47.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1298.365788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.365788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.520872 (E_RNA) where: Base-Base interactions energy: -927.436 where: short stacking energy: -392.694 Base-Backbone interact. energy: -0.539 local terms energy: -412.544928 where: bonds (distance) C4'-P energy: -77.936 bonds (distance) P-C4' energy: -67.784 flat angles C4'-P-C4' energy: -94.981 flat angles P-C4'-P energy: -47.975 tors. eta vs tors. theta energy: -123.868 Dist. restrs. and SS energy: 42.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1307.114146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.114146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.632719 (E_RNA) where: Base-Base interactions energy: -921.908 where: short stacking energy: -392.187 Base-Backbone interact. energy: -2.558 local terms energy: -425.166639 where: bonds (distance) C4'-P energy: -69.532 bonds (distance) P-C4' energy: -85.868 flat angles C4'-P-C4' energy: -90.333 flat angles P-C4'-P energy: -57.711 tors. eta vs tors. theta energy: -121.722 Dist. restrs. and SS energy: 42.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1218.929626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.929626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.488598 (E_RNA) where: Base-Base interactions energy: -866.468 where: short stacking energy: -385.075 Base-Backbone interact. energy: -1.473 local terms energy: -402.548408 where: bonds (distance) C4'-P energy: -85.386 bonds (distance) P-C4' energy: -61.488 flat angles C4'-P-C4' energy: -89.111 flat angles P-C4'-P energy: -50.108 tors. eta vs tors. theta energy: -116.455 Dist. restrs. and SS energy: 51.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1108.168821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.168821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.771519 (E_RNA) where: Base-Base interactions energy: -805.143 where: short stacking energy: -336.061 Base-Backbone interact. energy: -1.037 local terms energy: -348.591647 where: bonds (distance) C4'-P energy: -54.655 bonds (distance) P-C4' energy: -81.425 flat angles C4'-P-C4' energy: -71.815 flat angles P-C4'-P energy: -48.290 tors. eta vs tors. theta energy: -92.407 Dist. restrs. and SS energy: 46.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1082.622866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.622866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.951514 (E_RNA) where: Base-Base interactions energy: -780.617 where: short stacking energy: -313.395 Base-Backbone interact. energy: 3.369 local terms energy: -354.703409 where: bonds (distance) C4'-P energy: -69.371 bonds (distance) P-C4' energy: -57.782 flat angles C4'-P-C4' energy: -81.188 flat angles P-C4'-P energy: -54.728 tors. eta vs tors. theta energy: -91.635 Dist. restrs. and SS energy: 49.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1540.761194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.761194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.914753 (E_RNA) where: Base-Base interactions energy: -1090.746 where: short stacking energy: -456.356 Base-Backbone interact. energy: 1.312 local terms energy: -494.481117 where: bonds (distance) C4'-P energy: -89.925 bonds (distance) P-C4' energy: -97.684 flat angles C4'-P-C4' energy: -98.730 flat angles P-C4'-P energy: -72.072 tors. eta vs tors. theta energy: -136.070 Dist. restrs. and SS energy: 43.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1476.242875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.242875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.165320 (E_RNA) where: Base-Base interactions energy: -1029.800 where: short stacking energy: -452.068 Base-Backbone interact. energy: -0.370 local terms energy: -489.995162 where: bonds (distance) C4'-P energy: -96.289 bonds (distance) P-C4' energy: -92.296 flat angles C4'-P-C4' energy: -96.876 flat angles P-C4'-P energy: -65.704 tors. eta vs tors. theta energy: -138.830 Dist. restrs. and SS energy: 43.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1437.926192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.926192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.580606 (E_RNA) where: Base-Base interactions energy: -999.208 where: short stacking energy: -428.979 Base-Backbone interact. energy: -2.276 local terms energy: -480.096541 where: bonds (distance) C4'-P energy: -88.208 bonds (distance) P-C4' energy: -84.974 flat angles C4'-P-C4' energy: -100.417 flat angles P-C4'-P energy: -67.854 tors. eta vs tors. theta energy: -138.644 Dist. restrs. and SS energy: 43.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1394.736390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.736390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.128744 (E_RNA) where: Base-Base interactions energy: -968.815 where: short stacking energy: -415.056 Base-Backbone interact. energy: 0.394 local terms energy: -469.707962 where: bonds (distance) C4'-P energy: -89.250 bonds (distance) P-C4' energy: -83.465 flat angles C4'-P-C4' energy: -99.154 flat angles P-C4'-P energy: -71.862 tors. eta vs tors. theta energy: -125.978 Dist. restrs. and SS energy: 43.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1318.936871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.936871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.288752 (E_RNA) where: Base-Base interactions energy: -904.691 where: short stacking energy: -384.052 Base-Backbone interact. energy: -0.946 local terms energy: -453.651860 where: bonds (distance) C4'-P energy: -72.540 bonds (distance) P-C4' energy: -79.441 flat angles C4'-P-C4' energy: -107.367 flat angles P-C4'-P energy: -72.009 tors. eta vs tors. theta energy: -122.294 Dist. restrs. and SS energy: 40.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1289.693554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.693554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.017308 (E_RNA) where: Base-Base interactions energy: -914.712 where: short stacking energy: -387.043 Base-Backbone interact. energy: 1.393 local terms energy: -420.697847 where: bonds (distance) C4'-P energy: -67.132 bonds (distance) P-C4' energy: -86.548 flat angles C4'-P-C4' energy: -94.872 flat angles P-C4'-P energy: -58.823 tors. eta vs tors. theta energy: -113.323 Dist. restrs. and SS energy: 44.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1262.356288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.356288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.366388 (E_RNA) where: Base-Base interactions energy: -886.863 where: short stacking energy: -375.219 Base-Backbone interact. energy: -0.078 local terms energy: -418.424688 where: bonds (distance) C4'-P energy: -87.998 bonds (distance) P-C4' energy: -82.249 flat angles C4'-P-C4' energy: -98.401 flat angles P-C4'-P energy: -46.810 tors. eta vs tors. theta energy: -102.967 Dist. restrs. and SS energy: 43.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1234.354934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.354934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.292314 (E_RNA) where: Base-Base interactions energy: -895.227 where: short stacking energy: -366.565 Base-Backbone interact. energy: 2.384 local terms energy: -387.449513 where: bonds (distance) C4'-P energy: -70.873 bonds (distance) P-C4' energy: -66.548 flat angles C4'-P-C4' energy: -94.371 flat angles P-C4'-P energy: -39.363 tors. eta vs tors. theta energy: -116.295 Dist. restrs. and SS energy: 45.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1131.668795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.668795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.937973 (E_RNA) where: Base-Base interactions energy: -823.166 where: short stacking energy: -359.058 Base-Backbone interact. energy: -0.981 local terms energy: -354.791172 where: bonds (distance) C4'-P energy: -52.390 bonds (distance) P-C4' energy: -67.427 flat angles C4'-P-C4' energy: -87.965 flat angles P-C4'-P energy: -45.696 tors. eta vs tors. theta energy: -101.312 Dist. restrs. and SS energy: 47.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1077.656090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.656090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.906057 (E_RNA) where: Base-Base interactions energy: -762.658 where: short stacking energy: -283.747 Base-Backbone interact. energy: -2.859 local terms energy: -353.389593 where: bonds (distance) C4'-P energy: -70.274 bonds (distance) P-C4' energy: -69.692 flat angles C4'-P-C4' energy: -81.079 flat angles P-C4'-P energy: -46.790 tors. eta vs tors. theta energy: -85.555 Dist. restrs. and SS energy: 41.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1567.756285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.756285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.625905 (E_RNA) where: Base-Base interactions energy: -1087.045 where: short stacking energy: -456.920 Base-Backbone interact. energy: -1.746 local terms energy: -522.835542 where: bonds (distance) C4'-P energy: -87.861 bonds (distance) P-C4' energy: -103.788 flat angles C4'-P-C4' energy: -106.085 flat angles P-C4'-P energy: -84.432 tors. eta vs tors. theta energy: -140.670 Dist. restrs. and SS energy: 43.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1473.717633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.717633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.178111 (E_RNA) where: Base-Base interactions energy: -1034.892 where: short stacking energy: -458.346 Base-Backbone interact. energy: -0.681 local terms energy: -483.605137 where: bonds (distance) C4'-P energy: -79.033 bonds (distance) P-C4' energy: -87.541 flat angles C4'-P-C4' energy: -107.373 flat angles P-C4'-P energy: -72.298 tors. eta vs tors. theta energy: -137.360 Dist. restrs. and SS energy: 45.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1438.746760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.746760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.299789 (E_RNA) where: Base-Base interactions energy: -1006.976 where: short stacking energy: -429.168 Base-Backbone interact. energy: -2.666 local terms energy: -470.658193 where: bonds (distance) C4'-P energy: -92.520 bonds (distance) P-C4' energy: -73.470 flat angles C4'-P-C4' energy: -99.952 flat angles P-C4'-P energy: -66.615 tors. eta vs tors. theta energy: -138.101 Dist. restrs. and SS energy: 41.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1369.356661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.356661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.046884 (E_RNA) where: Base-Base interactions energy: -955.265 where: short stacking energy: -396.036 Base-Backbone interact. energy: -1.732 local terms energy: -457.050431 where: bonds (distance) C4'-P energy: -80.134 bonds (distance) P-C4' energy: -89.872 flat angles C4'-P-C4' energy: -97.987 flat angles P-C4'-P energy: -62.728 tors. eta vs tors. theta energy: -126.329 Dist. restrs. and SS energy: 44.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1356.962079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.962079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.764285 (E_RNA) where: Base-Base interactions energy: -959.743 where: short stacking energy: -410.539 Base-Backbone interact. energy: -1.595 local terms energy: -437.425589 where: bonds (distance) C4'-P energy: -86.381 bonds (distance) P-C4' energy: -76.481 flat angles C4'-P-C4' energy: -96.598 flat angles P-C4'-P energy: -59.830 tors. eta vs tors. theta energy: -118.135 Dist. restrs. and SS energy: 41.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1279.124404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.124404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.823333 (E_RNA) where: Base-Base interactions energy: -916.415 where: short stacking energy: -373.235 Base-Backbone interact. energy: -0.316 local terms energy: -404.092488 where: bonds (distance) C4'-P energy: -82.897 bonds (distance) P-C4' energy: -66.119 flat angles C4'-P-C4' energy: -96.289 flat angles P-C4'-P energy: -62.081 tors. eta vs tors. theta energy: -96.706 Dist. restrs. and SS energy: 41.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1254.085381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.085381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.476320 (E_RNA) where: Base-Base interactions energy: -902.979 where: short stacking energy: -367.234 Base-Backbone interact. energy: -1.604 local terms energy: -396.893718 where: bonds (distance) C4'-P energy: -69.466 bonds (distance) P-C4' energy: -84.031 flat angles C4'-P-C4' energy: -82.606 flat angles P-C4'-P energy: -50.539 tors. eta vs tors. theta energy: -110.252 Dist. restrs. and SS energy: 47.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1169.754709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.754709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.033189 (E_RNA) where: Base-Base interactions energy: -826.861 where: short stacking energy: -340.591 Base-Backbone interact. energy: 0.498 local terms energy: -389.670260 where: bonds (distance) C4'-P energy: -80.425 bonds (distance) P-C4' energy: -80.741 flat angles C4'-P-C4' energy: -79.906 flat angles P-C4'-P energy: -52.704 tors. eta vs tors. theta energy: -95.895 Dist. restrs. and SS energy: 46.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -1105.097371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.097371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.180864 (E_RNA) where: Base-Base interactions energy: -796.206 where: short stacking energy: -317.788 Base-Backbone interact. energy: 4.543 local terms energy: -353.518051 where: bonds (distance) C4'-P energy: -81.807 bonds (distance) P-C4' energy: -55.780 flat angles C4'-P-C4' energy: -82.519 flat angles P-C4'-P energy: -50.026 tors. eta vs tors. theta energy: -83.387 Dist. restrs. and SS energy: 40.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1109.484348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.484348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.126425 (E_RNA) where: Base-Base interactions energy: -802.398 where: short stacking energy: -323.432 Base-Backbone interact. energy: 0.043 local terms energy: -351.771304 where: bonds (distance) C4'-P energy: -56.523 bonds (distance) P-C4' energy: -70.920 flat angles C4'-P-C4' energy: -73.483 flat angles P-C4'-P energy: -55.670 tors. eta vs tors. theta energy: -95.174 Dist. restrs. and SS energy: 44.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1549.834960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.834960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.123622 (E_RNA) where: Base-Base interactions energy: -1108.246 where: short stacking energy: -458.088 Base-Backbone interact. energy: 0.178 local terms energy: -485.055474 where: bonds (distance) C4'-P energy: -83.695 bonds (distance) P-C4' energy: -85.178 flat angles C4'-P-C4' energy: -107.935 flat angles P-C4'-P energy: -71.683 tors. eta vs tors. theta energy: -136.565 Dist. restrs. and SS energy: 43.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1454.361268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.361268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.693686 (E_RNA) where: Base-Base interactions energy: -1007.429 where: short stacking energy: -437.171 Base-Backbone interact. energy: -1.150 local terms energy: -493.115060 where: bonds (distance) C4'-P energy: -85.417 bonds (distance) P-C4' energy: -87.838 flat angles C4'-P-C4' energy: -100.140 flat angles P-C4'-P energy: -83.578 tors. eta vs tors. theta energy: -136.142 Dist. restrs. and SS energy: 47.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1420.430137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.430137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.294734 (E_RNA) where: Base-Base interactions energy: -993.660 where: short stacking energy: -412.033 Base-Backbone interact. energy: -1.901 local terms energy: -469.733602 where: bonds (distance) C4'-P energy: -88.945 bonds (distance) P-C4' energy: -91.362 flat angles C4'-P-C4' energy: -102.911 flat angles P-C4'-P energy: -60.051 tors. eta vs tors. theta energy: -126.465 Dist. restrs. and SS energy: 44.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1406.043873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.043873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.493560 (E_RNA) where: Base-Base interactions energy: -986.119 where: short stacking energy: -424.821 Base-Backbone interact. energy: -2.158 local terms energy: -464.216288 where: bonds (distance) C4'-P energy: -90.185 bonds (distance) P-C4' energy: -76.247 flat angles C4'-P-C4' energy: -101.044 flat angles P-C4'-P energy: -67.393 tors. eta vs tors. theta energy: -129.347 Dist. restrs. and SS energy: 46.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1327.940514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.940514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.660761 (E_RNA) where: Base-Base interactions energy: -953.126 where: short stacking energy: -402.972 Base-Backbone interact. energy: -0.926 local terms energy: -417.607887 where: bonds (distance) C4'-P energy: -59.358 bonds (distance) P-C4' energy: -79.501 flat angles C4'-P-C4' energy: -85.407 flat angles P-C4'-P energy: -71.431 tors. eta vs tors. theta energy: -121.912 Dist. restrs. and SS energy: 43.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1322.260324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.260324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.378017 (E_RNA) where: Base-Base interactions energy: -948.680 where: short stacking energy: -401.677 Base-Backbone interact. energy: -0.717 local terms energy: -420.980825 where: bonds (distance) C4'-P energy: -79.982 bonds (distance) P-C4' energy: -71.409 flat angles C4'-P-C4' energy: -88.506 flat angles P-C4'-P energy: -62.539 tors. eta vs tors. theta energy: -118.546 Dist. restrs. and SS energy: 48.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1303.424292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.424292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.890964 (E_RNA) where: Base-Base interactions energy: -912.485 where: short stacking energy: -387.289 Base-Backbone interact. energy: -0.971 local terms energy: -434.434701 where: bonds (distance) C4'-P energy: -77.327 bonds (distance) P-C4' energy: -69.057 flat angles C4'-P-C4' energy: -99.080 flat angles P-C4'-P energy: -70.135 tors. eta vs tors. theta energy: -118.836 Dist. restrs. and SS energy: 44.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1210.253110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.253110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.227187 (E_RNA) where: Base-Base interactions energy: -865.641 where: short stacking energy: -377.517 Base-Backbone interact. energy: -1.463 local terms energy: -380.123246 where: bonds (distance) C4'-P energy: -66.766 bonds (distance) P-C4' energy: -63.409 flat angles C4'-P-C4' energy: -80.304 flat angles P-C4'-P energy: -46.194 tors. eta vs tors. theta energy: -123.451 Dist. restrs. and SS energy: 36.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1162.873480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.873480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.201603 (E_RNA) where: Base-Base interactions energy: -861.592 where: short stacking energy: -347.653 Base-Backbone interact. energy: 0.411 local terms energy: -344.020812 where: bonds (distance) C4'-P energy: -59.105 bonds (distance) P-C4' energy: -72.382 flat angles C4'-P-C4' energy: -77.085 flat angles P-C4'-P energy: -46.876 tors. eta vs tors. theta energy: -88.573 Dist. restrs. and SS energy: 42.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1029.440207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.440207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.629536 (E_RNA) where: Base-Base interactions energy: -734.895 where: short stacking energy: -286.835 Base-Backbone interact. energy: 1.606 local terms energy: -345.340228 where: bonds (distance) C4'-P energy: -58.674 bonds (distance) P-C4' energy: -71.942 flat angles C4'-P-C4' energy: -88.674 flat angles P-C4'-P energy: -53.904 tors. eta vs tors. theta energy: -72.147 Dist. restrs. and SS energy: 49.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1542.381988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.381988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.338521 (E_RNA) where: Base-Base interactions energy: -1085.827 where: short stacking energy: -461.869 Base-Backbone interact. energy: -0.106 local terms energy: -499.405732 where: bonds (distance) C4'-P energy: -92.754 bonds (distance) P-C4' energy: -101.041 flat angles C4'-P-C4' energy: -102.700 flat angles P-C4'-P energy: -62.570 tors. eta vs tors. theta energy: -140.341 Dist. restrs. and SS energy: 42.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1444.103792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.103792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.425774 (E_RNA) where: Base-Base interactions energy: -1015.471 where: short stacking energy: -425.223 Base-Backbone interact. energy: -1.670 local terms energy: -469.284936 where: bonds (distance) C4'-P energy: -79.102 bonds (distance) P-C4' energy: -92.183 flat angles C4'-P-C4' energy: -96.833 flat angles P-C4'-P energy: -69.355 tors. eta vs tors. theta energy: -131.813 Dist. restrs. and SS energy: 42.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1415.108862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.108862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.576928 (E_RNA) where: Base-Base interactions energy: -995.698 where: short stacking energy: -433.675 Base-Backbone interact. energy: -2.465 local terms energy: -464.413051 where: bonds (distance) C4'-P energy: -71.520 bonds (distance) P-C4' energy: -81.525 flat angles C4'-P-C4' energy: -104.262 flat angles P-C4'-P energy: -71.946 tors. eta vs tors. theta energy: -135.160 Dist. restrs. and SS energy: 47.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1396.995578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.995578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.614876 (E_RNA) where: Base-Base interactions energy: -970.840 where: short stacking energy: -406.732 Base-Backbone interact. energy: -0.912 local terms energy: -464.862588 where: bonds (distance) C4'-P energy: -76.136 bonds (distance) P-C4' energy: -84.872 flat angles C4'-P-C4' energy: -103.589 flat angles P-C4'-P energy: -69.538 tors. eta vs tors. theta energy: -130.727 Dist. restrs. and SS energy: 39.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1327.437939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.437939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.504195 (E_RNA) where: Base-Base interactions energy: -937.803 where: short stacking energy: -393.691 Base-Backbone interact. energy: -2.439 local terms energy: -428.261475 where: bonds (distance) C4'-P energy: -75.580 bonds (distance) P-C4' energy: -85.385 flat angles C4'-P-C4' energy: -93.980 flat angles P-C4'-P energy: -50.480 tors. eta vs tors. theta energy: -122.836 Dist. restrs. and SS energy: 41.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1309.393443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.393443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.548763 (E_RNA) where: Base-Base interactions energy: -929.489 where: short stacking energy: -392.318 Base-Backbone interact. energy: -1.319 local terms energy: -425.741402 where: bonds (distance) C4'-P energy: -80.397 bonds (distance) P-C4' energy: -65.843 flat angles C4'-P-C4' energy: -93.294 flat angles P-C4'-P energy: -71.491 tors. eta vs tors. theta energy: -114.717 Dist. restrs. and SS energy: 47.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1301.704212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.704212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.098514 (E_RNA) where: Base-Base interactions energy: -916.443 where: short stacking energy: -374.789 Base-Backbone interact. energy: -1.194 local terms energy: -426.461354 where: bonds (distance) C4'-P energy: -71.428 bonds (distance) P-C4' energy: -81.294 flat angles C4'-P-C4' energy: -94.530 flat angles P-C4'-P energy: -56.947 tors. eta vs tors. theta energy: -122.263 Dist. restrs. and SS energy: 42.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1251.613645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.613645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.097066 (E_RNA) where: Base-Base interactions energy: -864.757 where: short stacking energy: -361.768 Base-Backbone interact. energy: -2.223 local terms energy: -432.117055 where: bonds (distance) C4'-P energy: -84.973 bonds (distance) P-C4' energy: -84.292 flat angles C4'-P-C4' energy: -93.404 flat angles P-C4'-P energy: -57.301 tors. eta vs tors. theta energy: -112.147 Dist. restrs. and SS energy: 47.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1137.044907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.044907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.917462 (E_RNA) where: Base-Base interactions energy: -794.801 where: short stacking energy: -303.061 Base-Backbone interact. energy: 0.909 local terms energy: -389.025386 where: bonds (distance) C4'-P energy: -74.897 bonds (distance) P-C4' energy: -83.004 flat angles C4'-P-C4' energy: -83.339 flat angles P-C4'-P energy: -50.790 tors. eta vs tors. theta energy: -96.996 Dist. restrs. and SS energy: 45.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1077.866556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.866556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.806411 (E_RNA) where: Base-Base interactions energy: -780.449 where: short stacking energy: -312.315 Base-Backbone interact. energy: -1.990 local terms energy: -343.366568 where: bonds (distance) C4'-P energy: -60.040 bonds (distance) P-C4' energy: -75.070 flat angles C4'-P-C4' energy: -80.775 flat angles P-C4'-P energy: -40.430 tors. eta vs tors. theta energy: -87.052 Dist. restrs. and SS energy: 47.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1556.830812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.830812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.450513 (E_RNA) where: Base-Base interactions energy: -1108.922 where: short stacking energy: -464.964 Base-Backbone interact. energy: -3.014 local terms energy: -489.515063 where: bonds (distance) C4'-P energy: -88.749 bonds (distance) P-C4' energy: -90.279 flat angles C4'-P-C4' energy: -103.767 flat angles P-C4'-P energy: -68.501 tors. eta vs tors. theta energy: -138.219 Dist. restrs. and SS energy: 44.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1475.781027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.781027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.247148 (E_RNA) where: Base-Base interactions energy: -1044.736 where: short stacking energy: -444.190 Base-Backbone interact. energy: -0.627 local terms energy: -474.883936 where: bonds (distance) C4'-P energy: -86.857 bonds (distance) P-C4' energy: -90.496 flat angles C4'-P-C4' energy: -98.739 flat angles P-C4'-P energy: -66.955 tors. eta vs tors. theta energy: -131.837 Dist. restrs. and SS energy: 44.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1399.949447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.949447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.598171 (E_RNA) where: Base-Base interactions energy: -989.688 where: short stacking energy: -420.914 Base-Backbone interact. energy: -0.717 local terms energy: -456.193925 where: bonds (distance) C4'-P energy: -92.332 bonds (distance) P-C4' energy: -79.976 flat angles C4'-P-C4' energy: -98.164 flat angles P-C4'-P energy: -58.186 tors. eta vs tors. theta energy: -127.536 Dist. restrs. and SS energy: 46.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1397.688151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.688151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.628502 (E_RNA) where: Base-Base interactions energy: -973.049 where: short stacking energy: -425.997 Base-Backbone interact. energy: -3.128 local terms energy: -468.452370 where: bonds (distance) C4'-P energy: -78.596 bonds (distance) P-C4' energy: -87.454 flat angles C4'-P-C4' energy: -100.999 flat angles P-C4'-P energy: -63.306 tors. eta vs tors. theta energy: -138.097 Dist. restrs. and SS energy: 46.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1343.885468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.885468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.205670 (E_RNA) where: Base-Base interactions energy: -941.551 where: short stacking energy: -399.849 Base-Backbone interact. energy: -0.581 local terms energy: -443.073586 where: bonds (distance) C4'-P energy: -91.875 bonds (distance) P-C4' energy: -84.723 flat angles C4'-P-C4' energy: -88.992 flat angles P-C4'-P energy: -56.429 tors. eta vs tors. theta energy: -121.054 Dist. restrs. and SS energy: 41.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1306.961852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.961852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.275638 (E_RNA) where: Base-Base interactions energy: -932.168 where: short stacking energy: -399.549 Base-Backbone interact. energy: -1.158 local terms energy: -415.948851 where: bonds (distance) C4'-P energy: -73.779 bonds (distance) P-C4' energy: -69.904 flat angles C4'-P-C4' energy: -87.317 flat angles P-C4'-P energy: -61.412 tors. eta vs tors. theta energy: -123.537 Dist. restrs. and SS energy: 42.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1287.667797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.667797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.283135 (E_RNA) where: Base-Base interactions energy: -911.811 where: short stacking energy: -375.282 Base-Backbone interact. energy: -1.853 local terms energy: -422.619511 where: bonds (distance) C4'-P energy: -78.672 bonds (distance) P-C4' energy: -73.049 flat angles C4'-P-C4' energy: -93.431 flat angles P-C4'-P energy: -63.869 tors. eta vs tors. theta energy: -113.598 Dist. restrs. and SS energy: 48.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1230.385627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.385627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.841956 (E_RNA) where: Base-Base interactions energy: -850.322 where: short stacking energy: -344.765 Base-Backbone interact. energy: -0.476 local terms energy: -424.043982 where: bonds (distance) C4'-P energy: -63.032 bonds (distance) P-C4' energy: -93.457 flat angles C4'-P-C4' energy: -92.370 flat angles P-C4'-P energy: -64.267 tors. eta vs tors. theta energy: -110.918 Dist. restrs. and SS energy: 44.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1101.808999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.808999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.088274 (E_RNA) where: Base-Base interactions energy: -789.736 where: short stacking energy: -324.837 Base-Backbone interact. energy: 0.102 local terms energy: -358.454691 where: bonds (distance) C4'-P energy: -78.183 bonds (distance) P-C4' energy: -57.026 flat angles C4'-P-C4' energy: -78.999 flat angles P-C4'-P energy: -55.268 tors. eta vs tors. theta energy: -88.979 Dist. restrs. and SS energy: 46.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1081.197738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.197738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.376579 (E_RNA) where: Base-Base interactions energy: -801.306 where: short stacking energy: -333.185 Base-Backbone interact. energy: 2.037 local terms energy: -332.107648 where: bonds (distance) C4'-P energy: -66.467 bonds (distance) P-C4' energy: -55.571 flat angles C4'-P-C4' energy: -81.570 flat angles P-C4'-P energy: -38.651 tors. eta vs tors. theta energy: -89.849 Dist. restrs. and SS energy: 50.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1585.573985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.573985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.187616 (E_RNA) where: Base-Base interactions energy: -1109.323 where: short stacking energy: -457.445 Base-Backbone interact. energy: 0.999 local terms energy: -518.862656 where: bonds (distance) C4'-P energy: -89.001 bonds (distance) P-C4' energy: -96.940 flat angles C4'-P-C4' energy: -109.790 flat angles P-C4'-P energy: -74.055 tors. eta vs tors. theta energy: -149.076 Dist. restrs. and SS energy: 41.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1473.684325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.684325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.582016 (E_RNA) where: Base-Base interactions energy: -1032.439 where: short stacking energy: -445.111 Base-Backbone interact. energy: -0.822 local terms energy: -482.321029 where: bonds (distance) C4'-P energy: -84.206 bonds (distance) P-C4' energy: -93.235 flat angles C4'-P-C4' energy: -103.972 flat angles P-C4'-P energy: -65.687 tors. eta vs tors. theta energy: -135.221 Dist. restrs. and SS energy: 41.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1387.251986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.251986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.335663 (E_RNA) where: Base-Base interactions energy: -988.682 where: short stacking energy: -411.606 Base-Backbone interact. energy: 0.875 local terms energy: -449.528026 where: bonds (distance) C4'-P energy: -77.816 bonds (distance) P-C4' energy: -83.262 flat angles C4'-P-C4' energy: -103.075 flat angles P-C4'-P energy: -60.892 tors. eta vs tors. theta energy: -124.484 Dist. restrs. and SS energy: 50.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1420.511906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.511906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.860304 (E_RNA) where: Base-Base interactions energy: -1001.333 where: short stacking energy: -445.945 Base-Backbone interact. energy: -1.617 local terms energy: -461.911009 where: bonds (distance) C4'-P energy: -94.660 bonds (distance) P-C4' energy: -82.193 flat angles C4'-P-C4' energy: -97.243 flat angles P-C4'-P energy: -65.509 tors. eta vs tors. theta energy: -122.306 Dist. restrs. and SS energy: 44.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1350.860748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.860748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.864564 (E_RNA) where: Base-Base interactions energy: -925.310 where: short stacking energy: -401.406 Base-Backbone interact. energy: -2.981 local terms energy: -468.574361 where: bonds (distance) C4'-P energy: -95.665 bonds (distance) P-C4' energy: -90.680 flat angles C4'-P-C4' energy: -91.717 flat angles P-C4'-P energy: -62.564 tors. eta vs tors. theta energy: -127.949 Dist. restrs. and SS energy: 46.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1328.342760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.342760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.367145 (E_RNA) where: Base-Base interactions energy: -938.992 where: short stacking energy: -410.364 Base-Backbone interact. energy: -0.394 local terms energy: -430.981336 where: bonds (distance) C4'-P energy: -83.178 bonds (distance) P-C4' energy: -71.150 flat angles C4'-P-C4' energy: -88.560 flat angles P-C4'-P energy: -66.329 tors. eta vs tors. theta energy: -121.765 Dist. restrs. and SS energy: 42.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1285.227278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.227278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.748501 (E_RNA) where: Base-Base interactions energy: -890.564 where: short stacking energy: -374.704 Base-Backbone interact. energy: -2.441 local terms energy: -434.743371 where: bonds (distance) C4'-P energy: -77.231 bonds (distance) P-C4' energy: -87.889 flat angles C4'-P-C4' energy: -96.380 flat angles P-C4'-P energy: -57.358 tors. eta vs tors. theta energy: -115.885 Dist. restrs. and SS energy: 42.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1196.903759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.903759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.059309 (E_RNA) where: Base-Base interactions energy: -831.046 where: short stacking energy: -337.276 Base-Backbone interact. energy: -1.526 local terms energy: -405.487952 where: bonds (distance) C4'-P energy: -70.877 bonds (distance) P-C4' energy: -88.016 flat angles C4'-P-C4' energy: -91.674 flat angles P-C4'-P energy: -56.529 tors. eta vs tors. theta energy: -98.392 Dist. restrs. and SS energy: 41.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1039.465903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.465903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.873297 (E_RNA) where: Base-Base interactions energy: -747.680 where: short stacking energy: -303.100 Base-Backbone interact. energy: -3.014 local terms energy: -337.178763 where: bonds (distance) C4'-P energy: -62.820 bonds (distance) P-C4' energy: -73.127 flat angles C4'-P-C4' energy: -72.680 flat angles P-C4'-P energy: -44.595 tors. eta vs tors. theta energy: -83.957 Dist. restrs. and SS energy: 48.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1128.342674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.342674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.421527 (E_RNA) where: Base-Base interactions energy: -803.859 where: short stacking energy: -327.500 Base-Backbone interact. energy: -5.182 local terms energy: -368.380659 where: bonds (distance) C4'-P energy: -83.124 bonds (distance) P-C4' energy: -67.716 flat angles C4'-P-C4' energy: -78.004 flat angles P-C4'-P energy: -55.201 tors. eta vs tors. theta energy: -84.335 Dist. restrs. and SS energy: 49.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1576.350581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.350581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.587069 (E_RNA) where: Base-Base interactions energy: -1095.108 where: short stacking energy: -460.066 Base-Backbone interact. energy: -1.192 local terms energy: -525.286286 where: bonds (distance) C4'-P energy: -91.053 bonds (distance) P-C4' energy: -95.131 flat angles C4'-P-C4' energy: -102.523 flat angles P-C4'-P energy: -87.235 tors. eta vs tors. theta energy: -149.345 Dist. restrs. and SS energy: 45.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1442.323192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.323192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.909020 (E_RNA) where: Base-Base interactions energy: -1016.966 where: short stacking energy: -431.970 Base-Backbone interact. energy: -1.288 local terms energy: -469.654520 where: bonds (distance) C4'-P energy: -85.976 bonds (distance) P-C4' energy: -89.380 flat angles C4'-P-C4' energy: -99.633 flat angles P-C4'-P energy: -65.656 tors. eta vs tors. theta energy: -129.010 Dist. restrs. and SS energy: 45.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1455.639547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.639547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.766229 (E_RNA) where: Base-Base interactions energy: -1017.479 where: short stacking energy: -437.056 Base-Backbone interact. energy: -2.547 local terms energy: -478.740456 where: bonds (distance) C4'-P energy: -82.364 bonds (distance) P-C4' energy: -89.743 flat angles C4'-P-C4' energy: -93.925 flat angles P-C4'-P energy: -79.017 tors. eta vs tors. theta energy: -133.692 Dist. restrs. and SS energy: 43.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1378.454387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.454387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.203667 (E_RNA) where: Base-Base interactions energy: -975.572 where: short stacking energy: -420.908 Base-Backbone interact. energy: 2.608 local terms energy: -450.240444 where: bonds (distance) C4'-P energy: -83.766 bonds (distance) P-C4' energy: -85.531 flat angles C4'-P-C4' energy: -93.396 flat angles P-C4'-P energy: -64.232 tors. eta vs tors. theta energy: -123.315 Dist. restrs. and SS energy: 44.749 (S_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: 486 Temperature: 1.100000 Total energy: -1351.691359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.691359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.374979 (E_RNA) where: Base-Base interactions energy: -930.825 where: short stacking energy: -406.724 Base-Backbone interact. energy: -0.282 local terms energy: -463.268108 where: bonds (distance) C4'-P energy: -72.095 bonds (distance) P-C4' energy: -91.970 flat angles C4'-P-C4' energy: -101.286 flat angles P-C4'-P energy: -63.851 tors. eta vs tors. theta energy: -134.066 Dist. restrs. and SS energy: 42.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1329.773386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.773386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.569694 (E_RNA) where: Base-Base interactions energy: -968.006 where: short stacking energy: -410.850 Base-Backbone interact. energy: 1.024 local terms energy: -405.587084 where: bonds (distance) C4'-P energy: -63.990 bonds (distance) P-C4' energy: -65.096 flat angles C4'-P-C4' energy: -97.056 flat angles P-C4'-P energy: -59.546 tors. eta vs tors. theta energy: -119.899 Dist. restrs. and SS energy: 42.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1297.231915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.231915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.463266 (E_RNA) where: Base-Base interactions energy: -917.715 where: short stacking energy: -387.957 Base-Backbone interact. energy: 2.471 local terms energy: -427.219936 where: bonds (distance) C4'-P energy: -86.066 bonds (distance) P-C4' energy: -70.910 flat angles C4'-P-C4' energy: -94.383 flat angles P-C4'-P energy: -59.050 tors. eta vs tors. theta energy: -116.811 Dist. restrs. and SS energy: 45.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1230.735041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.735041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.153558 (E_RNA) where: Base-Base interactions energy: -900.168 where: short stacking energy: -362.452 Base-Backbone interact. energy: -2.492 local terms energy: -372.494194 where: bonds (distance) C4'-P energy: -68.070 bonds (distance) P-C4' energy: -77.456 flat angles C4'-P-C4' energy: -82.856 flat angles P-C4'-P energy: -48.467 tors. eta vs tors. theta energy: -95.646 Dist. restrs. and SS energy: 44.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1133.844783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.844783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.802551 (E_RNA) where: Base-Base interactions energy: -836.358 where: short stacking energy: -334.861 Base-Backbone interact. energy: 0.525 local terms energy: -343.969447 where: bonds (distance) C4'-P energy: -66.227 bonds (distance) P-C4' energy: -65.427 flat angles C4'-P-C4' energy: -89.911 flat angles P-C4'-P energy: -40.127 tors. eta vs tors. theta energy: -82.277 Dist. restrs. and SS energy: 45.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1037.445054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.445054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.073561 (E_RNA) where: Base-Base interactions energy: -737.278 where: short stacking energy: -305.426 Base-Backbone interact. energy: 0.384 local terms energy: -347.179089 where: bonds (distance) C4'-P energy: -60.354 bonds (distance) P-C4' energy: -77.490 flat angles C4'-P-C4' energy: -73.737 flat angles P-C4'-P energy: -59.973 tors. eta vs tors. theta energy: -75.625 Dist. restrs. and SS energy: 46.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1550.849383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.849383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.635628 (E_RNA) where: Base-Base interactions energy: -1114.363 where: short stacking energy: -463.335 Base-Backbone interact. energy: -0.320 local terms energy: -480.952846 where: bonds (distance) C4'-P energy: -82.475 bonds (distance) P-C4' energy: -91.453 flat angles C4'-P-C4' energy: -97.444 flat angles P-C4'-P energy: -71.749 tors. eta vs tors. theta energy: -137.831 Dist. restrs. and SS energy: 44.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1477.211542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.211542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.036828 (E_RNA) where: Base-Base interactions energy: -1028.084 where: short stacking energy: -451.989 Base-Backbone interact. energy: -0.226 local terms energy: -489.725909 where: bonds (distance) C4'-P energy: -77.685 bonds (distance) P-C4' energy: -90.254 flat angles C4'-P-C4' energy: -102.040 flat angles P-C4'-P energy: -73.997 tors. eta vs tors. theta energy: -145.750 Dist. restrs. and SS energy: 40.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1451.961717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.961717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.143578 (E_RNA) where: Base-Base interactions energy: -1008.807 where: short stacking energy: -432.174 Base-Backbone interact. energy: -2.037 local terms energy: -481.298896 where: bonds (distance) C4'-P energy: -86.058 bonds (distance) P-C4' energy: -88.556 flat angles C4'-P-C4' energy: -99.021 flat angles P-C4'-P energy: -77.849 tors. eta vs tors. theta energy: -129.815 Dist. restrs. and SS energy: 40.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1410.042037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.042037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.549043 (E_RNA) where: Base-Base interactions energy: -986.401 where: short stacking energy: -430.820 Base-Backbone interact. energy: -0.473 local terms energy: -465.675851 where: bonds (distance) C4'-P energy: -82.910 bonds (distance) P-C4' energy: -87.196 flat angles C4'-P-C4' energy: -101.666 flat angles P-C4'-P energy: -68.697 tors. eta vs tors. theta energy: -125.207 Dist. restrs. and SS energy: 42.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1338.051954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.051954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.521769 (E_RNA) where: Base-Base interactions energy: -938.972 where: short stacking energy: -389.080 Base-Backbone interact. energy: -0.343 local terms energy: -443.206954 where: bonds (distance) C4'-P energy: -75.586 bonds (distance) P-C4' energy: -89.799 flat angles C4'-P-C4' energy: -87.165 flat angles P-C4'-P energy: -66.541 tors. eta vs tors. theta energy: -124.116 Dist. restrs. and SS energy: 44.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1320.035700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.035700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.381565 (E_RNA) where: Base-Base interactions energy: -962.412 where: short stacking energy: -404.034 Base-Backbone interact. energy: 0.406 local terms energy: -406.374870 where: bonds (distance) C4'-P energy: -62.273 bonds (distance) P-C4' energy: -70.909 flat angles C4'-P-C4' energy: -83.430 flat angles P-C4'-P energy: -69.030 tors. eta vs tors. theta energy: -120.733 Dist. restrs. and SS energy: 48.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1290.781963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.781963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.696672 (E_RNA) where: Base-Base interactions energy: -927.591 where: short stacking energy: -388.593 Base-Backbone interact. energy: 2.306 local terms energy: -413.411869 where: bonds (distance) C4'-P energy: -71.960 bonds (distance) P-C4' energy: -83.924 flat angles C4'-P-C4' energy: -92.709 flat angles P-C4'-P energy: -49.229 tors. eta vs tors. theta energy: -115.590 Dist. restrs. and SS energy: 47.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1181.396965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.396965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.947876 (E_RNA) where: Base-Base interactions energy: -848.523 where: short stacking energy: -363.735 Base-Backbone interact. energy: 1.991 local terms energy: -379.415828 where: bonds (distance) C4'-P energy: -67.152 bonds (distance) P-C4' energy: -70.867 flat angles C4'-P-C4' energy: -82.310 flat angles P-C4'-P energy: -54.109 tors. eta vs tors. theta energy: -104.977 Dist. restrs. and SS energy: 44.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1194.893428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.893428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.108702 (E_RNA) where: Base-Base interactions energy: -847.265 where: short stacking energy: -351.544 Base-Backbone interact. energy: -0.083 local terms energy: -390.760710 where: bonds (distance) C4'-P energy: -72.345 bonds (distance) P-C4' energy: -75.577 flat angles C4'-P-C4' energy: -78.290 flat angles P-C4'-P energy: -58.103 tors. eta vs tors. theta energy: -106.446 Dist. restrs. and SS energy: 43.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1058.966616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.966616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.818827 (E_RNA) where: Base-Base interactions energy: -738.465 where: short stacking energy: -300.096 Base-Backbone interact. energy: 0.651 local terms energy: -366.004861 where: bonds (distance) C4'-P energy: -70.597 bonds (distance) P-C4' energy: -79.039 flat angles C4'-P-C4' energy: -75.007 flat angles P-C4'-P energy: -48.926 tors. eta vs tors. theta energy: -92.436 Dist. restrs. and SS energy: 44.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1588.249234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.249234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.308059 (E_RNA) where: Base-Base interactions energy: -1116.178 where: short stacking energy: -481.255 Base-Backbone interact. energy: -4.589 local terms energy: -512.540786 where: bonds (distance) C4'-P energy: -94.030 bonds (distance) P-C4' energy: -93.557 flat angles C4'-P-C4' energy: -105.549 flat angles P-C4'-P energy: -77.859 tors. eta vs tors. theta energy: -141.545 Dist. restrs. and SS energy: 45.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1464.214457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.214457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.415645 (E_RNA) where: Base-Base interactions energy: -1012.373 where: short stacking energy: -444.227 Base-Backbone interact. energy: -2.166 local terms energy: -493.876633 where: bonds (distance) C4'-P energy: -87.497 bonds (distance) P-C4' energy: -77.654 flat angles C4'-P-C4' energy: -110.289 flat angles P-C4'-P energy: -72.151 tors. eta vs tors. theta energy: -146.285 Dist. restrs. and SS energy: 44.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1435.811977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.811977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.159980 (E_RNA) where: Base-Base interactions energy: -999.736 where: short stacking energy: -430.144 Base-Backbone interact. energy: 3.655 local terms energy: -487.079009 where: bonds (distance) C4'-P energy: -92.203 bonds (distance) P-C4' energy: -88.570 flat angles C4'-P-C4' energy: -101.293 flat angles P-C4'-P energy: -66.692 tors. eta vs tors. theta energy: -138.321 Dist. restrs. and SS energy: 47.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1414.740939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.740939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.183342 (E_RNA) where: Base-Base interactions energy: -1000.105 where: short stacking energy: -423.974 Base-Backbone interact. energy: 2.670 local terms energy: -460.749101 where: bonds (distance) C4'-P energy: -86.774 bonds (distance) P-C4' energy: -89.203 flat angles C4'-P-C4' energy: -93.091 flat angles P-C4'-P energy: -61.748 tors. eta vs tors. theta energy: -129.933 Dist. restrs. and SS energy: 43.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1327.015161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.015161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.962856 (E_RNA) where: Base-Base interactions energy: -931.976 where: short stacking energy: -390.628 Base-Backbone interact. energy: 4.320 local terms energy: -448.307470 where: bonds (distance) C4'-P energy: -84.395 bonds (distance) P-C4' energy: -84.877 flat angles C4'-P-C4' energy: -98.875 flat angles P-C4'-P energy: -58.444 tors. eta vs tors. theta energy: -121.716 Dist. restrs. and SS energy: 48.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1309.356934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.356934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.127699 (E_RNA) where: Base-Base interactions energy: -915.946 where: short stacking energy: -386.235 Base-Backbone interact. energy: -0.903 local terms energy: -439.277945 where: bonds (distance) C4'-P energy: -84.143 bonds (distance) P-C4' energy: -85.296 flat angles C4'-P-C4' energy: -95.827 flat angles P-C4'-P energy: -53.587 tors. eta vs tors. theta energy: -120.425 Dist. restrs. and SS energy: 46.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1297.229000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.229000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.403178 (E_RNA) where: Base-Base interactions energy: -926.834 where: short stacking energy: -395.279 Base-Backbone interact. energy: -2.892 local terms energy: -414.677087 where: bonds (distance) C4'-P energy: -64.173 bonds (distance) P-C4' energy: -71.150 flat angles C4'-P-C4' energy: -86.128 flat angles P-C4'-P energy: -74.275 tors. eta vs tors. theta energy: -118.951 Dist. restrs. and SS energy: 47.174 (S_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: 488 Temperature: 1.250000 Total energy: -1200.316833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.316833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.868651 (E_RNA) where: Base-Base interactions energy: -869.351 where: short stacking energy: -376.798 Base-Backbone interact. energy: -2.092 local terms energy: -375.426014 where: bonds (distance) C4'-P energy: -74.699 bonds (distance) P-C4' energy: -71.034 flat angles C4'-P-C4' energy: -74.388 flat angles P-C4'-P energy: -58.598 tors. eta vs tors. theta energy: -96.707 Dist. restrs. and SS energy: 46.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1146.401171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.401171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.772318 (E_RNA) where: Base-Base interactions energy: -839.463 where: short stacking energy: -342.291 Base-Backbone interact. energy: 0.011 local terms energy: -348.320124 where: bonds (distance) C4'-P energy: -72.791 bonds (distance) P-C4' energy: -61.915 flat angles C4'-P-C4' energy: -72.121 flat angles P-C4'-P energy: -45.000 tors. eta vs tors. theta energy: -96.494 Dist. restrs. and SS energy: 41.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1060.939310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.939310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.682520 (E_RNA) where: Base-Base interactions energy: -746.039 where: short stacking energy: -297.341 Base-Backbone interact. energy: 3.831 local terms energy: -359.474019 where: bonds (distance) C4'-P energy: -73.199 bonds (distance) P-C4' energy: -78.837 flat angles C4'-P-C4' energy: -63.082 flat angles P-C4'-P energy: -52.030 tors. eta vs tors. theta energy: -92.327 Dist. restrs. and SS energy: 40.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1571.355043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.355043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.606077 (E_RNA) where: Base-Base interactions energy: -1105.582 where: short stacking energy: -458.630 Base-Backbone interact. energy: -3.199 local terms energy: -505.825746 where: bonds (distance) C4'-P energy: -90.226 bonds (distance) P-C4' energy: -94.897 flat angles C4'-P-C4' energy: -100.446 flat angles P-C4'-P energy: -78.085 tors. eta vs tors. theta energy: -142.172 Dist. restrs. and SS energy: 43.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1479.700954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.700954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.275891 (E_RNA) where: Base-Base interactions energy: -1014.472 where: short stacking energy: -434.605 Base-Backbone interact. energy: -1.528 local terms energy: -507.275830 where: bonds (distance) C4'-P energy: -92.149 bonds (distance) P-C4' energy: -106.625 flat angles C4'-P-C4' energy: -104.841 flat angles P-C4'-P energy: -65.275 tors. eta vs tors. theta energy: -138.385 Dist. restrs. and SS energy: 43.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1419.769806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.769806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.505260 (E_RNA) where: Base-Base interactions energy: -995.470 where: short stacking energy: -411.413 Base-Backbone interact. energy: -0.782 local terms energy: -467.253197 where: bonds (distance) C4'-P energy: -79.855 bonds (distance) P-C4' energy: -98.164 flat angles C4'-P-C4' energy: -91.640 flat angles P-C4'-P energy: -74.300 tors. eta vs tors. theta energy: -123.294 Dist. restrs. and SS energy: 43.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1381.271871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.271871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.538152 (E_RNA) where: Base-Base interactions energy: -971.945 where: short stacking energy: -420.941 Base-Backbone interact. energy: -0.385 local terms energy: -460.208070 where: bonds (distance) C4'-P energy: -94.399 bonds (distance) P-C4' energy: -91.855 flat angles C4'-P-C4' energy: -92.492 flat angles P-C4'-P energy: -59.868 tors. eta vs tors. theta energy: -121.594 Dist. restrs. and SS energy: 51.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1358.037912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.037912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.743499 (E_RNA) where: Base-Base interactions energy: -951.856 where: short stacking energy: -402.219 Base-Backbone interact. energy: 0.265 local terms energy: -457.153226 where: bonds (distance) C4'-P energy: -86.195 bonds (distance) P-C4' energy: -92.016 flat angles C4'-P-C4' energy: -92.315 flat angles P-C4'-P energy: -67.349 tors. eta vs tors. theta energy: -119.278 Dist. restrs. and SS energy: 50.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1325.434228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.434228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.226066 (E_RNA) where: Base-Base interactions energy: -949.462 where: short stacking energy: -386.233 Base-Backbone interact. energy: -4.970 local terms energy: -410.794592 where: bonds (distance) C4'-P energy: -55.937 bonds (distance) P-C4' energy: -82.614 flat angles C4'-P-C4' energy: -86.150 flat angles P-C4'-P energy: -63.015 tors. eta vs tors. theta energy: -123.078 Dist. restrs. and SS energy: 39.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1266.467439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.467439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.173617 (E_RNA) where: Base-Base interactions energy: -899.268 where: short stacking energy: -374.563 Base-Backbone interact. energy: 3.980 local terms energy: -418.885720 where: bonds (distance) C4'-P energy: -92.636 bonds (distance) P-C4' energy: -90.304 flat angles C4'-P-C4' energy: -81.674 flat angles P-C4'-P energy: -53.256 tors. eta vs tors. theta energy: -101.016 Dist. restrs. and SS energy: 47.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1212.522855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.522855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.095426 (E_RNA) where: Base-Base interactions energy: -882.094 where: short stacking energy: -362.540 Base-Backbone interact. energy: -1.699 local terms energy: -370.302186 where: bonds (distance) C4'-P energy: -65.455 bonds (distance) P-C4' energy: -70.649 flat angles C4'-P-C4' energy: -75.746 flat angles P-C4'-P energy: -45.999 tors. eta vs tors. theta energy: -112.453 Dist. restrs. and SS energy: 41.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1171.384897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.384897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.532820 (E_RNA) where: Base-Base interactions energy: -855.068 where: short stacking energy: -337.675 Base-Backbone interact. energy: -1.894 local terms energy: -357.571703 where: bonds (distance) C4'-P energy: -53.079 bonds (distance) P-C4' energy: -71.682 flat angles C4'-P-C4' energy: -77.517 flat angles P-C4'-P energy: -58.328 tors. eta vs tors. theta energy: -96.965 Dist. restrs. and SS energy: 43.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1008.212352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.212352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.048948 (E_RNA) where: Base-Base interactions energy: -705.911 where: short stacking energy: -260.464 Base-Backbone interact. energy: -2.221 local terms energy: -345.917099 where: bonds (distance) C4'-P energy: -70.572 bonds (distance) P-C4' energy: -81.641 flat angles C4'-P-C4' energy: -79.898 flat angles P-C4'-P energy: -50.111 tors. eta vs tors. theta energy: -63.695 Dist. restrs. and SS energy: 45.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1573.342909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.342909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.385901 (E_RNA) where: Base-Base interactions energy: -1104.218 where: short stacking energy: -443.866 Base-Backbone interact. energy: -4.208 local terms energy: -508.960048 where: bonds (distance) C4'-P energy: -98.621 bonds (distance) P-C4' energy: -87.296 flat angles C4'-P-C4' energy: -109.363 flat angles P-C4'-P energy: -75.802 tors. eta vs tors. theta energy: -137.878 Dist. restrs. and SS energy: 44.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1450.837509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.837509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.145616 (E_RNA) where: Base-Base interactions energy: -1025.791 where: short stacking energy: -445.506 Base-Backbone interact. energy: -2.680 local terms energy: -464.674791 where: bonds (distance) C4'-P energy: -95.272 bonds (distance) P-C4' energy: -77.664 flat angles C4'-P-C4' energy: -100.869 flat angles P-C4'-P energy: -64.404 tors. eta vs tors. theta energy: -126.466 Dist. restrs. and SS energy: 42.308 (S_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: 490 Temperature: 1.000000 Total energy: -1413.689429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.689429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.142339 (E_RNA) where: Base-Base interactions energy: -1020.760 where: short stacking energy: -444.743 Base-Backbone interact. energy: -1.465 local terms energy: -437.916788 where: bonds (distance) C4'-P energy: -78.426 bonds (distance) P-C4' energy: -89.752 flat angles C4'-P-C4' energy: -96.799 flat angles P-C4'-P energy: -47.694 tors. eta vs tors. theta energy: -125.246 Dist. restrs. and SS energy: 46.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1417.908933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.908933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.214431 (E_RNA) where: Base-Base interactions energy: -1009.421 where: short stacking energy: -424.017 Base-Backbone interact. energy: -2.487 local terms energy: -449.306505 where: bonds (distance) C4'-P energy: -85.947 bonds (distance) P-C4' energy: -85.975 flat angles C4'-P-C4' energy: -89.435 flat angles P-C4'-P energy: -65.367 tors. eta vs tors. theta energy: -122.583 Dist. restrs. and SS energy: 43.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1356.050467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.050467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.513880 (E_RNA) where: Base-Base interactions energy: -971.681 where: short stacking energy: -401.196 Base-Backbone interact. energy: -1.494 local terms energy: -428.338561 where: bonds (distance) C4'-P energy: -71.165 bonds (distance) P-C4' energy: -75.557 flat angles C4'-P-C4' energy: -93.971 flat angles P-C4'-P energy: -72.410 tors. eta vs tors. theta energy: -115.235 Dist. restrs. and SS energy: 45.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1321.068000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.068000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.665162 (E_RNA) where: Base-Base interactions energy: -936.855 where: short stacking energy: -399.086 Base-Backbone interact. energy: -0.837 local terms energy: -424.973406 where: bonds (distance) C4'-P energy: -82.599 bonds (distance) P-C4' energy: -73.679 flat angles C4'-P-C4' energy: -92.119 flat angles P-C4'-P energy: -54.357 tors. eta vs tors. theta energy: -122.219 Dist. restrs. and SS energy: 41.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1267.945574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.945574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.032816 (E_RNA) where: Base-Base interactions energy: -888.396 where: short stacking energy: -378.218 Base-Backbone interact. energy: -0.276 local terms energy: -427.360534 where: bonds (distance) C4'-P energy: -82.078 bonds (distance) P-C4' energy: -88.274 flat angles C4'-P-C4' energy: -77.841 flat angles P-C4'-P energy: -56.661 tors. eta vs tors. theta energy: -122.507 Dist. restrs. and SS energy: 48.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1198.233825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.233825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.664208 (E_RNA) where: Base-Base interactions energy: -838.338 where: short stacking energy: -339.064 Base-Backbone interact. energy: 0.074 local terms energy: -402.400422 where: bonds (distance) C4'-P energy: -72.262 bonds (distance) P-C4' energy: -90.238 flat angles C4'-P-C4' energy: -84.539 flat angles P-C4'-P energy: -50.400 tors. eta vs tors. theta energy: -104.962 Dist. restrs. and SS energy: 42.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1104.134568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.134568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.768318 (E_RNA) where: Base-Base interactions energy: -775.446 where: short stacking energy: -331.394 Base-Backbone interact. energy: -0.568 local terms energy: -373.754343 where: bonds (distance) C4'-P energy: -70.321 bonds (distance) P-C4' energy: -63.429 flat angles C4'-P-C4' energy: -82.313 flat angles P-C4'-P energy: -59.591 tors. eta vs tors. theta energy: -98.100 Dist. restrs. and SS energy: 45.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1121.937702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.937702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.124807 (E_RNA) where: Base-Base interactions energy: -812.118 where: short stacking energy: -334.380 Base-Backbone interact. energy: -1.654 local terms energy: -355.353157 where: bonds (distance) C4'-P energy: -83.288 bonds (distance) P-C4' energy: -78.825 flat angles C4'-P-C4' energy: -68.511 flat angles P-C4'-P energy: -40.713 tors. eta vs tors. theta energy: -84.016 Dist. restrs. and SS energy: 47.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1570.292424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.292424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.233312 (E_RNA) where: Base-Base interactions energy: -1098.653 where: short stacking energy: -454.955 Base-Backbone interact. energy: -2.972 local terms energy: -513.607712 where: bonds (distance) C4'-P energy: -91.190 bonds (distance) P-C4' energy: -89.732 flat angles C4'-P-C4' energy: -110.441 flat angles P-C4'-P energy: -79.611 tors. eta vs tors. theta energy: -142.633 Dist. restrs. and SS energy: 44.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1478.375665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.375665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.190052 (E_RNA) where: Base-Base interactions energy: -1038.692 where: short stacking energy: -449.769 Base-Backbone interact. energy: -0.771 local terms energy: -481.727850 where: bonds (distance) C4'-P energy: -80.380 bonds (distance) P-C4' energy: -83.715 flat angles C4'-P-C4' energy: -106.769 flat angles P-C4'-P energy: -71.164 tors. eta vs tors. theta energy: -139.700 Dist. restrs. and SS energy: 42.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1417.224428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.224428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.565987 (E_RNA) where: Base-Base interactions energy: -1006.394 where: short stacking energy: -430.136 Base-Backbone interact. energy: -0.628 local terms energy: -453.544750 where: bonds (distance) C4'-P energy: -69.185 bonds (distance) P-C4' energy: -94.607 flat angles C4'-P-C4' energy: -101.422 flat angles P-C4'-P energy: -57.763 tors. eta vs tors. theta energy: -130.568 Dist. restrs. and SS energy: 43.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1374.964977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.964977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.814483 (E_RNA) where: Base-Base interactions energy: -955.605 where: short stacking energy: -418.734 Base-Backbone interact. energy: -1.613 local terms energy: -458.596121 where: bonds (distance) C4'-P energy: -81.973 bonds (distance) P-C4' energy: -86.271 flat angles C4'-P-C4' energy: -106.585 flat angles P-C4'-P energy: -61.739 tors. eta vs tors. theta energy: -122.028 Dist. restrs. and SS energy: 40.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1377.452833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.452833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.790546 (E_RNA) where: Base-Base interactions energy: -964.799 where: short stacking energy: -409.724 Base-Backbone interact. energy: 3.073 local terms energy: -458.065212 where: bonds (distance) C4'-P energy: -80.114 bonds (distance) P-C4' energy: -93.759 flat angles C4'-P-C4' energy: -95.292 flat angles P-C4'-P energy: -60.158 tors. eta vs tors. theta energy: -128.742 Dist. restrs. and SS energy: 42.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1293.717277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.717277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.799943 (E_RNA) where: Base-Base interactions energy: -925.643 where: short stacking energy: -396.905 Base-Backbone interact. energy: -0.714 local terms energy: -412.442923 where: bonds (distance) C4'-P energy: -61.440 bonds (distance) P-C4' energy: -88.389 flat angles C4'-P-C4' energy: -86.553 flat angles P-C4'-P energy: -61.829 tors. eta vs tors. theta energy: -114.232 Dist. restrs. and SS energy: 45.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1307.477177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.477177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.890228 (E_RNA) where: Base-Base interactions energy: -926.987 where: short stacking energy: -403.104 Base-Backbone interact. energy: -6.275 local terms energy: -416.628770 where: bonds (distance) C4'-P energy: -66.923 bonds (distance) P-C4' energy: -87.883 flat angles C4'-P-C4' energy: -88.469 flat angles P-C4'-P energy: -55.187 tors. eta vs tors. theta energy: -118.167 Dist. restrs. and SS energy: 42.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1157.579424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.579424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.169831 (E_RNA) where: Base-Base interactions energy: -828.346 where: short stacking energy: -346.105 Base-Backbone interact. energy: -0.824 local terms energy: -382.999837 where: bonds (distance) C4'-P energy: -79.621 bonds (distance) P-C4' energy: -69.752 flat angles C4'-P-C4' energy: -77.633 flat angles P-C4'-P energy: -58.234 tors. eta vs tors. theta energy: -97.760 Dist. restrs. and SS energy: 54.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1155.852390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.852390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.518452 (E_RNA) where: Base-Base interactions energy: -821.822 where: short stacking energy: -316.278 Base-Backbone interact. energy: -1.884 local terms energy: -374.812294 where: bonds (distance) C4'-P energy: -72.096 bonds (distance) P-C4' energy: -62.233 flat angles C4'-P-C4' energy: -84.453 flat angles P-C4'-P energy: -52.784 tors. eta vs tors. theta energy: -103.246 Dist. restrs. and SS energy: 42.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1106.843841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.843841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.485013 (E_RNA) where: Base-Base interactions energy: -781.558 where: short stacking energy: -338.775 Base-Backbone interact. energy: -1.024 local terms energy: -370.902883 where: bonds (distance) C4'-P energy: -54.065 bonds (distance) P-C4' energy: -68.743 flat angles C4'-P-C4' energy: -90.467 flat angles P-C4'-P energy: -47.216 tors. eta vs tors. theta energy: -110.413 Dist. restrs. and SS energy: 46.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1570.899928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.899928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.401727 (E_RNA) where: Base-Base interactions energy: -1126.980 where: short stacking energy: -476.708 Base-Backbone interact. energy: -1.290 local terms energy: -486.132196 where: bonds (distance) C4'-P energy: -81.682 bonds (distance) P-C4' energy: -95.338 flat angles C4'-P-C4' energy: -97.988 flat angles P-C4'-P energy: -65.712 tors. eta vs tors. theta energy: -145.412 Dist. restrs. and SS energy: 43.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1457.281393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.281393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.393736 (E_RNA) where: Base-Base interactions energy: -1015.636 where: short stacking energy: -447.545 Base-Backbone interact. energy: -3.100 local terms energy: -478.657393 where: bonds (distance) C4'-P energy: -87.018 bonds (distance) P-C4' energy: -88.751 flat angles C4'-P-C4' energy: -99.700 flat angles P-C4'-P energy: -67.781 tors. eta vs tors. theta energy: -135.408 Dist. restrs. and SS energy: 40.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1446.147305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.147305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.632934 (E_RNA) where: Base-Base interactions energy: -998.869 where: short stacking energy: -442.462 Base-Backbone interact. energy: 0.734 local terms energy: -495.497413 where: bonds (distance) C4'-P energy: -84.080 bonds (distance) P-C4' energy: -90.856 flat angles C4'-P-C4' energy: -113.009 flat angles P-C4'-P energy: -73.289 tors. eta vs tors. theta energy: -134.264 Dist. restrs. and SS energy: 47.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1376.155298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.155298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.704287 (E_RNA) where: Base-Base interactions energy: -982.559 where: short stacking energy: -416.994 Base-Backbone interact. energy: -0.755 local terms energy: -437.389720 where: bonds (distance) C4'-P energy: -79.723 bonds (distance) P-C4' energy: -80.352 flat angles C4'-P-C4' energy: -94.818 flat angles P-C4'-P energy: -63.416 tors. eta vs tors. theta energy: -119.082 Dist. restrs. and SS energy: 44.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1347.268419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.268419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.867653 (E_RNA) where: Base-Base interactions energy: -966.058 where: short stacking energy: -403.458 Base-Backbone interact. energy: -1.238 local terms energy: -417.572199 where: bonds (distance) C4'-P energy: -74.410 bonds (distance) P-C4' energy: -80.700 flat angles C4'-P-C4' energy: -86.947 flat angles P-C4'-P energy: -49.194 tors. eta vs tors. theta energy: -126.320 Dist. restrs. and SS energy: 37.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1278.050162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.050162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.275113 (E_RNA) where: Base-Base interactions energy: -917.860 where: short stacking energy: -382.955 Base-Backbone interact. energy: -0.552 local terms energy: -403.862371 where: bonds (distance) C4'-P energy: -66.031 bonds (distance) P-C4' energy: -78.774 flat angles C4'-P-C4' energy: -87.904 flat angles P-C4'-P energy: -59.772 tors. eta vs tors. theta energy: -111.381 Dist. restrs. and SS energy: 44.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1254.482233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.482233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.133957 (E_RNA) where: Base-Base interactions energy: -877.780 where: short stacking energy: -371.375 Base-Backbone interact. energy: -2.372 local terms energy: -419.982439 where: bonds (distance) C4'-P energy: -76.267 bonds (distance) P-C4' energy: -77.235 flat angles C4'-P-C4' energy: -83.811 flat angles P-C4'-P energy: -67.136 tors. eta vs tors. theta energy: -115.533 Dist. restrs. and SS energy: 45.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1223.667046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.667046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.082241 (E_RNA) where: Base-Base interactions energy: -858.246 where: short stacking energy: -354.841 Base-Backbone interact. energy: -1.252 local terms energy: -403.584006 where: bonds (distance) C4'-P energy: -59.349 bonds (distance) P-C4' energy: -77.073 flat angles C4'-P-C4' energy: -92.474 flat angles P-C4'-P energy: -56.573 tors. eta vs tors. theta energy: -118.115 Dist. restrs. and SS energy: 39.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -1150.238503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.238503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.853680 (E_RNA) where: Base-Base interactions energy: -818.681 where: short stacking energy: -328.940 Base-Backbone interact. energy: -0.625 local terms energy: -378.547712 where: bonds (distance) C4'-P energy: -69.620 bonds (distance) P-C4' energy: -83.133 flat angles C4'-P-C4' energy: -74.901 flat angles P-C4'-P energy: -47.224 tors. eta vs tors. theta energy: -103.670 Dist. restrs. and SS energy: 47.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -1094.615066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.615066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.893167 (E_RNA) where: Base-Base interactions energy: -770.823 where: short stacking energy: -304.457 Base-Backbone interact. energy: -3.229 local terms energy: -366.840578 where: bonds (distance) C4'-P energy: -74.294 bonds (distance) P-C4' energy: -72.556 flat angles C4'-P-C4' energy: -77.022 flat angles P-C4'-P energy: -53.392 tors. eta vs tors. theta energy: -89.577 Dist. restrs. and SS energy: 46.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1569.238470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.238470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.916357 (E_RNA) where: Base-Base interactions energy: -1111.668 where: short stacking energy: -471.271 Base-Backbone interact. energy: -1.139 local terms energy: -501.109984 where: bonds (distance) C4'-P energy: -89.043 bonds (distance) P-C4' energy: -90.608 flat angles C4'-P-C4' energy: -107.913 flat angles P-C4'-P energy: -77.107 tors. eta vs tors. theta energy: -136.439 Dist. restrs. and SS energy: 44.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1466.562395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.562395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.249861 (E_RNA) where: Base-Base interactions energy: -1023.621 where: short stacking energy: -457.402 Base-Backbone interact. energy: -1.065 local terms energy: -491.564129 where: bonds (distance) C4'-P energy: -90.060 bonds (distance) P-C4' energy: -92.102 flat angles C4'-P-C4' energy: -102.718 flat angles P-C4'-P energy: -69.745 tors. eta vs tors. theta energy: -136.938 Dist. restrs. and SS energy: 49.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1451.651772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.651772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.524319 (E_RNA) where: Base-Base interactions energy: -1003.952 where: short stacking energy: -455.776 Base-Backbone interact. energy: 3.940 local terms energy: -494.512475 where: bonds (distance) C4'-P energy: -92.672 bonds (distance) P-C4' energy: -86.342 flat angles C4'-P-C4' energy: -105.689 flat angles P-C4'-P energy: -74.265 tors. eta vs tors. theta energy: -135.544 Dist. restrs. and SS energy: 42.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1400.733939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.733939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.204463 (E_RNA) where: Base-Base interactions energy: -995.463 where: short stacking energy: -433.530 Base-Backbone interact. energy: 1.134 local terms energy: -452.875796 where: bonds (distance) C4'-P energy: -75.562 bonds (distance) P-C4' energy: -87.887 flat angles C4'-P-C4' energy: -87.242 flat angles P-C4'-P energy: -68.884 tors. eta vs tors. theta energy: -133.301 Dist. restrs. and SS energy: 46.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1368.311598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.311598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.760623 (E_RNA) where: Base-Base interactions energy: -948.397 where: short stacking energy: -413.133 Base-Backbone interact. energy: -0.368 local terms energy: -458.996568 where: bonds (distance) C4'-P energy: -85.113 bonds (distance) P-C4' energy: -82.890 flat angles C4'-P-C4' energy: -102.786 flat angles P-C4'-P energy: -64.977 tors. eta vs tors. theta energy: -123.230 Dist. restrs. and SS energy: 39.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1320.951967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.951967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.529305 (E_RNA) where: Base-Base interactions energy: -926.816 where: short stacking energy: -395.768 Base-Backbone interact. energy: 0.606 local terms energy: -439.318511 where: bonds (distance) C4'-P energy: -75.617 bonds (distance) P-C4' energy: -78.697 flat angles C4'-P-C4' energy: -98.712 flat angles P-C4'-P energy: -66.426 tors. eta vs tors. theta energy: -119.868 Dist. restrs. and SS energy: 44.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1254.961117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.961117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.348287 (E_RNA) where: Base-Base interactions energy: -893.518 where: short stacking energy: -369.523 Base-Backbone interact. energy: -1.711 local terms energy: -408.118970 where: bonds (distance) C4'-P energy: -66.446 bonds (distance) P-C4' energy: -75.141 flat angles C4'-P-C4' energy: -87.514 flat angles P-C4'-P energy: -68.481 tors. eta vs tors. theta energy: -110.537 Dist. restrs. and SS energy: 48.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1242.684929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.684929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.653251 (E_RNA) where: Base-Base interactions energy: -894.843 where: short stacking energy: -372.281 Base-Backbone interact. energy: -0.910 local terms energy: -392.899747 where: bonds (distance) C4'-P energy: -62.788 bonds (distance) P-C4' energy: -82.987 flat angles C4'-P-C4' energy: -82.166 flat angles P-C4'-P energy: -55.544 tors. eta vs tors. theta energy: -109.414 Dist. restrs. and SS energy: 45.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1174.598039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.598039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.393422 (E_RNA) where: Base-Base interactions energy: -838.998 where: short stacking energy: -341.491 Base-Backbone interact. energy: -0.517 local terms energy: -375.878298 where: bonds (distance) C4'-P energy: -60.173 bonds (distance) P-C4' energy: -76.683 flat angles C4'-P-C4' energy: -85.228 flat angles P-C4'-P energy: -49.869 tors. eta vs tors. theta energy: -103.926 Dist. restrs. and SS energy: 40.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -1063.263588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.263588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.444374 (E_RNA) where: Base-Base interactions energy: -772.794 where: short stacking energy: -343.404 Base-Backbone interact. energy: 1.921 local terms energy: -340.570595 where: bonds (distance) C4'-P energy: -49.644 bonds (distance) P-C4' energy: -69.181 flat angles C4'-P-C4' energy: -81.338 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -103.415 Dist. restrs. and SS energy: 48.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1549.001041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.001041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.123221 (E_RNA) where: Base-Base interactions energy: -1098.585 where: short stacking energy: -447.281 Base-Backbone interact. energy: -1.521 local terms energy: -491.017489 where: bonds (distance) C4'-P energy: -90.021 bonds (distance) P-C4' energy: -84.270 flat angles C4'-P-C4' energy: -104.242 flat angles P-C4'-P energy: -72.861 tors. eta vs tors. theta energy: -139.623 Dist. restrs. and SS energy: 42.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1470.867438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.867438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.054001 (E_RNA) where: Base-Base interactions energy: -1023.881 where: short stacking energy: -443.228 Base-Backbone interact. energy: -0.005 local terms energy: -494.167231 where: bonds (distance) C4'-P energy: -82.402 bonds (distance) P-C4' energy: -96.687 flat angles C4'-P-C4' energy: -102.299 flat angles P-C4'-P energy: -69.030 tors. eta vs tors. theta energy: -143.749 Dist. restrs. and SS energy: 47.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1447.612397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.612397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.507150 (E_RNA) where: Base-Base interactions energy: -1006.109 where: short stacking energy: -424.669 Base-Backbone interact. energy: 2.939 local terms energy: -483.337410 where: bonds (distance) C4'-P energy: -86.147 bonds (distance) P-C4' energy: -89.775 flat angles C4'-P-C4' energy: -107.933 flat angles P-C4'-P energy: -64.064 tors. eta vs tors. theta energy: -135.419 Dist. restrs. and SS energy: 38.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1409.813926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.813926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.608617 (E_RNA) where: Base-Base interactions energy: -978.787 where: short stacking energy: -421.996 Base-Backbone interact. energy: 3.146 local terms energy: -481.967583 where: bonds (distance) C4'-P energy: -88.175 bonds (distance) P-C4' energy: -94.654 flat angles C4'-P-C4' energy: -99.042 flat angles P-C4'-P energy: -67.918 tors. eta vs tors. theta energy: -132.179 Dist. restrs. and SS energy: 47.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1372.098970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.098970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.413174 (E_RNA) where: Base-Base interactions energy: -968.742 where: short stacking energy: -419.773 Base-Backbone interact. energy: -0.762 local terms energy: -447.909367 where: bonds (distance) C4'-P energy: -80.680 bonds (distance) P-C4' energy: -82.609 flat angles C4'-P-C4' energy: -101.181 flat angles P-C4'-P energy: -62.968 tors. eta vs tors. theta energy: -120.471 Dist. restrs. and SS energy: 45.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1312.187052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.187052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.043981 (E_RNA) where: Base-Base interactions energy: -943.044 where: short stacking energy: -399.554 Base-Backbone interact. energy: -0.312 local terms energy: -413.688593 where: bonds (distance) C4'-P energy: -73.398 bonds (distance) P-C4' energy: -71.336 flat angles C4'-P-C4' energy: -92.002 flat angles P-C4'-P energy: -67.762 tors. eta vs tors. theta energy: -109.191 Dist. restrs. and SS energy: 44.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1233.380263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.380263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.704429 (E_RNA) where: Base-Base interactions energy: -911.093 where: short stacking energy: -367.108 Base-Backbone interact. energy: -1.276 local terms energy: -369.335256 where: bonds (distance) C4'-P energy: -71.562 bonds (distance) P-C4' energy: -55.012 flat angles C4'-P-C4' energy: -90.320 flat angles P-C4'-P energy: -54.526 tors. eta vs tors. theta energy: -97.916 Dist. restrs. and SS energy: 48.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1228.793564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.793564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.474324 (E_RNA) where: Base-Base interactions energy: -890.608 where: short stacking energy: -377.978 Base-Backbone interact. energy: -0.295 local terms energy: -385.571120 where: bonds (distance) C4'-P energy: -54.388 bonds (distance) P-C4' energy: -77.219 flat angles C4'-P-C4' energy: -86.875 flat angles P-C4'-P energy: -52.953 tors. eta vs tors. theta energy: -114.137 Dist. restrs. and SS energy: 47.681 (S_DIST_RNA) chem. 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: -1171.591580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.591580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.241801 (E_RNA) where: Base-Base interactions energy: -859.104 where: short stacking energy: -360.611 Base-Backbone interact. energy: 0.971 local terms energy: -361.108193 where: bonds (distance) C4'-P energy: -53.910 bonds (distance) P-C4' energy: -90.387 flat angles C4'-P-C4' energy: -73.122 flat angles P-C4'-P energy: -45.190 tors. eta vs tors. theta energy: -98.499 Dist. restrs. and SS energy: 47.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -1055.824069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.824069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.977141 (E_RNA) where: Base-Base interactions energy: -733.260 where: short stacking energy: -306.728 Base-Backbone interact. energy: -1.521 local terms energy: -364.195633 where: bonds (distance) C4'-P energy: -63.996 bonds (distance) P-C4' energy: -84.066 flat angles C4'-P-C4' energy: -82.754 flat angles P-C4'-P energy: -43.155 tors. eta vs tors. theta energy: -90.225 Dist. restrs. and SS energy: 43.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/5utr-b1789700_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1569.853408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.853408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.724515 (E_RNA) where: Base-Base interactions energy: -1107.909 where: short stacking energy: -472.566 Base-Backbone interact. energy: 0.236 local terms energy: -508.051930 where: bonds (distance) C4'-P energy: -90.489 bonds (distance) P-C4' energy: -99.539 flat angles C4'-P-C4' energy: -103.446 flat angles P-C4'-P energy: -72.849 tors. eta vs tors. theta energy: -141.729 Dist. restrs. and SS energy: 45.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1426.401106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.401106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.770164 (E_RNA) where: Base-Base interactions energy: -975.336 where: short stacking energy: -419.690 Base-Backbone interact. energy: -0.809 local terms energy: -492.625300 where: bonds (distance) C4'-P energy: -91.196 bonds (distance) P-C4' energy: -85.121 flat angles C4'-P-C4' energy: -105.032 flat angles P-C4'-P energy: -76.305 tors. eta vs tors. theta energy: -134.970 Dist. restrs. and SS energy: 42.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1460.535525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.535525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.255521 (E_RNA) where: Base-Base interactions energy: -1025.035 where: short stacking energy: -448.666 Base-Backbone interact. energy: -2.104 local terms energy: -479.116742 where: bonds (distance) C4'-P energy: -81.875 bonds (distance) P-C4' energy: -88.183 flat angles C4'-P-C4' energy: -103.068 flat angles P-C4'-P energy: -65.074 tors. eta vs tors. theta energy: -140.917 Dist. restrs. and SS energy: 45.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1408.069647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.069647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.626998 (E_RNA) where: Base-Base interactions energy: -984.219 where: short stacking energy: -435.331 Base-Backbone interact. energy: 0.594 local terms energy: -469.001328 where: bonds (distance) C4'-P energy: -70.639 bonds (distance) P-C4' energy: -89.048 flat angles C4'-P-C4' energy: -108.014 flat angles P-C4'-P energy: -66.708 tors. eta vs tors. theta energy: -134.593 Dist. restrs. and SS energy: 44.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1346.530686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.530686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.388109 (E_RNA) where: Base-Base interactions energy: -946.025 where: short stacking energy: -386.964 Base-Backbone interact. energy: -0.504 local terms energy: -448.858441 where: bonds (distance) C4'-P energy: -82.589 bonds (distance) P-C4' energy: -80.326 flat angles C4'-P-C4' energy: -95.317 flat angles P-C4'-P energy: -68.345 tors. eta vs tors. theta energy: -122.282 Dist. restrs. and SS energy: 48.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1334.709939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.709939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.838609 (E_RNA) where: Base-Base interactions energy: -954.818 where: short stacking energy: -388.399 Base-Backbone interact. energy: -3.712 local terms energy: -422.308196 where: bonds (distance) C4'-P energy: -78.549 bonds (distance) P-C4' energy: -72.140 flat angles C4'-P-C4' energy: -88.047 flat angles P-C4'-P energy: -64.408 tors. eta vs tors. theta energy: -119.165 Dist. restrs. and SS energy: 46.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1291.508065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.508065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.310862 (E_RNA) where: Base-Base interactions energy: -929.263 where: short stacking energy: -388.882 Base-Backbone interact. energy: 0.320 local terms energy: -405.367957 where: bonds (distance) C4'-P energy: -78.507 bonds (distance) P-C4' energy: -67.110 flat angles C4'-P-C4' energy: -79.814 flat angles P-C4'-P energy: -55.592 tors. eta vs tors. theta energy: -124.345 Dist. restrs. and SS energy: 42.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1176.611290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.611290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.171948 (E_RNA) where: Base-Base interactions energy: -831.338 where: short stacking energy: -348.446 Base-Backbone interact. energy: -0.960 local terms energy: -395.874794 where: bonds (distance) C4'-P energy: -79.531 bonds (distance) P-C4' energy: -71.427 flat angles C4'-P-C4' energy: -88.926 flat angles P-C4'-P energy: -57.741 tors. eta vs tors. theta energy: -98.250 Dist. restrs. and SS energy: 51.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1206.497129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.497129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.104371 (E_RNA) where: Base-Base interactions energy: -841.834 where: short stacking energy: -347.033 Base-Backbone interact. energy: -3.068 local terms energy: -406.202719 where: bonds (distance) C4'-P energy: -72.185 bonds (distance) P-C4' energy: -88.454 flat angles C4'-P-C4' energy: -87.468 flat angles P-C4'-P energy: -50.549 tors. eta vs tors. theta energy: -107.547 Dist. restrs. and SS energy: 44.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1095.162754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.162754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.941159 (E_RNA) where: Base-Base interactions energy: -762.159 where: short stacking energy: -298.240 Base-Backbone interact. energy: -0.237 local terms energy: -379.545272 where: bonds (distance) C4'-P energy: -75.952 bonds (distance) P-C4' energy: -74.133 flat angles C4'-P-C4' energy: -84.994 flat angles P-C4'-P energy: -50.010 tors. eta vs tors. theta energy: -94.455 Dist. restrs. and SS energy: 46.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)